@article{ram_depompa_westmoreland_2024, title={Thermochemistry of Gas-Phase Thermal Oxidation of C2 to C8 Perfluorinated Sulfonic Acids with Extrapolation to C16}, url={https://doi.org/10.1021/acs.jpca.4c01208}, DOI={10.1021/acs.jpca.4c01208}, abstractNote={New ideal-gas thermochemistry Cp°(T), H°(T), S°(T), and G°(T) are predicted for 53 species involved in the thermal destruction of perfluorinated sulfonic acids (PFSAs) ranging from C2 to C8 in perfluorinated alkyl chain length. Species were selected by considering both the pyrolytic and oxidative pathways of PFSA destruction. After the sulfur-containing moieties are removed, subsequent reactions largely involve species from a prior set of thermochemistry for the thermal destruction of perfluorinated carboxylic acids (Ram et al., J. Phys. Chem. A, 2024, 128, 7, 1313–1326). Enthalpies of formation at 0 K are computed using a new isogyric reaction scheme. Rigid-rotor harmonic-oscillator partition functions were calculated over a 200–2500 K temperature range using rovibrational properties at G4 (≤C3S1 species) and M06-2X-D3(0)/def2-QZVPP (≥C4S1 species), employing the 1D hindered rotor approximation to correct for torsional modes. Seven-coefficient NASA polynomial fits are reported in standardized formats. Bond dissociation energies and important reaction equilibria are examined to provide insights into the reactivity of potentially persistent species. Extrapolated NASA polynomials are also systematically predicted for 126 species larger than C8/C8S1 in size, allowing reasonably accurate estimates of thermochemistry without the need for expensive electronic structure calculations.}, journal={The Journal of Physical Chemistry A}, author={Ram, Hrishikesh and DePompa, C. Murphy and Westmoreland, Phillip R.}, year={2024}, month={Apr} }
 @article{ram_sadej_murphy_mallo_westmoreland_2024, title={Thermochemistry of Species in Gas-Phase Thermal Oxidation of C<sub>2</sub> to C<sub>8</sub> Perfluorinated Carboxylic Acids}, volume={2}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.3c06937}, DOI={10.1021/acs.jpca.3c06937}, abstractNote={New thermochemical properties, Cp°(T), H°(T), S°(T), and G°(T), are predicted for 123 species involved in the thermal destruction of perfluorinated carboxylic acids (PFCAs) using computational quantum chemistry and ideal-gas statistical mechanics. Relevant species were identified from the development of mechanisms for the pyrolysis and oxidation of PFCAs of C2 to C8 in length. Partition functions were obtained from the results of calculations at the G4 level for species up to C4 in length and M06-2X-D3(0)/def2-QZVPP for species C5 to C8 in length. The 1D hindered-rotor approximation was used to correct for torsional modes in the larger species. Ideal-gas thermochemistry was computed and fitted to 7-parameter NASA polynomials over a 200-2500 K temperature range, and the data are provided in standardized format. To gauge the effects of both method and basis set choice, enthalpies of formation at 0 K are calculated from various other density functionals (including B3LYP and ωB97XD), basis sets, and composite model chemistries (CBS-QB3). They are benchmarked against data from the Active Thermochemical Tables, high-level ANL0 calculations from the literature, and G4 calculations from this work. The effects of internal rotations and other anharmonicities are discussed, and bond dissociation energies and reaction equilibria provide mechanistic insights.}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, author={Ram, Hrishikesh and Sadej, Thomas P. and Murphy, C. Claire and Mallo, Tim J. and Westmoreland, Phillip R.}, year={2024}, month={Feb} }
 @article{zulueta_tulyani_westmoreland_frisch_petersson_petersson_keith_2022, title={A Bond-Energy/Bond-Order and Populations Relationship}, volume={7}, ISSN={["1549-9626"]}, url={https://doi.org/10.1021/acs.jctc.2c00334}, DOI={10.1021/acs.jctc.2c00334}, abstractNote={We report an analytical bond energy from bond orders and populations (BEBOP) model that provides intramolecular bond energy decompositions for chemical insight into the thermochemistry of molecules. The implementation reported here employs a minimum basis set Mulliken population analysis on well-conditioned Hartree-Fock orbitals to decompose total electronic energies into physically interpretable contributions. The model's parametrization scheme is based on atom-specific parameters for hybridization and atom pair-specific parameters for short-range repulsion and extended Hückel-type bond energy term fitted to reproduce CBS-QB3 thermochemistry data. The current implementation is suitable for molecules involving H, Li, Be, B, C, N, O, and F atoms, and it can be used to analyze intramolecular bond energies of molecular structures at optimized stationary points found from other computational methods. This first-generation model brings the computational cost of a Hartree-Fock calculation using a large triple-ζ basis set, and its atomization energies are comparable to those from widely used hybrid Kohn-Sham density functional theory (DFT, as benchmarked to 109 species from the G2/97 test set and an additional 83 reference species). This model should be useful for the community by interpreting overall ab initio molecular energies in terms of physically insightful bond energy contributions, e.g., bond dissociation energies, resonance energies, molecular strain energies, and qualitative energetic contributions to the activation barrier in chemical reaction mechanisms. This work reports a critical benchmarking of this method as well as discussions of its strengths and weaknesses compared to hybrid DFT (i.e., B3LYP, M062X, PBE0, and APF methods), and other cost-effective approximate Hamiltonian semiempirical quantum methods (i.e., AM1, PM6, PM7, and DFTB3).}, journal={JOURNAL OF CHEMICAL THEORY AND COMPUTATION}, author={Zulueta, Barbaro and Tulyani, Sonia V and Westmoreland, Phillip R. and Frisch, Michael J. and Petersson, E. James and Petersson, George A. and Keith, John A.}, year={2022}, month={Jul} }
 @article{tian_westmoreland_li_2022, title={CaMn0.9Ti0.1O3 based redox catalysts for chemical looping – Oxidative dehydrogenation of ethane: Effects of Na2MoO4 promoter and degree of reduction on the reaction kinetics}, volume={417}, ISSN={0920-5861}, url={http://dx.doi.org/10.1016/j.cattod.2022.04.026}, DOI={10.1016/j.cattod.2022.04.026}, abstractNote={Reduction kinetics and stability of 20 wt% Na2MoO4-promoted CaMn0.9Ti0.1O3 were investigated for its applications in Chemical Looping – Oxidative Dehydrogenation (CL-ODH) of ethane, a potential alternative for ethylene production with higher efficiency and lower emissions. The present work reports a kinetics model and parameters for a Na2MoO4-promoted, Ti-doped CaMnO3 (CaMn0.9Ti0.1O3) redox catalyst under H2 and C2H4. A first-order reaction model provides the best fit for the reduction of Na2MoO4/CaMn0.9Ti0.1O3 under H2, while the C2H4 reduction is well described by an Avrami–Erofe’ev model. The activation energy for C2H4 oxidation is approximately three times higher than that for H2 conversion, showing that the activation of C2H4 is significantly more difficult on the surface of the redox catalyst. The reduction rate of Na2MoO4/CaMn0.9Ti0.1O3 under H2 at 750 °C is more than two orders of magnitude greater than that under C2H4, while the reduction rate of unpromoted CaMn0.9Ti0.1O3 is comparable under H2 and C2H4, showing that the addition of Na2MoO4 effectively suppresses C2H4 combustion relative to H2 oxidation. The kinetics results for Na2MoO4/CaMn0.9Ti0.1O3 confirm its excellent selectivity towards hydrogen combustion, making it a promising candidate under CL-ODH. Additionally, the stability of the CaMn0.9Ti0.1O3@ Na2MoO4 core-shell structure, which was the underlying reason for the excellent selectivity, was examined under both shallow and deep reductions. It was determined that deep reduction of the redox catalyst, e.g. higher than 80% solid conversion, would lead to loss of sodium and hence to decreased selectivity for hydrogen combustion. In contrast, the core-shell structure was well-maintained, exhibiting excellent performance after 50 redox cycles when deep reduction of the redox catalyst was avoided. This study offers a basis for both the CL-ODH reactor design and redox catalyst optimizations.}, journal={Catalysis Today}, publisher={Elsevier BV}, author={Tian, Yuan and Westmoreland, Phillip R. and Li, Fanxing}, year={2022}, month={Apr} }
 @article{tian_luongo_donat_müller_larring_westmoreland_li_2022, title={Oxygen Nonstoichiometry and Defect Models of Brownmillerite-Structured Ca<sub>2</sub>MnAlO<sub>5+δ</sub> for Chemical Looping Air Separation}, volume={10}, ISSN={2168-0485 2168-0485}, url={http://dx.doi.org/10.1021/acssuschemeng.2c03485}, DOI={10.1021/acssuschemeng.2c03485}, abstractNote={Brownmillerite-structured Ca2MnAlO5+δ has demonstrated excellent oxygen storage capacity that can be used for chemical looping air separation (CLAS), a potentially efficient approach to produce high-purity oxygen from air. To effectively utilize this material as an oxygen sorbent in CLAS, it is necessary to comprehensively understand its thermodynamic properties and the structure–performance relationships in the operating range of interest. In this work, the oxygen nonstoichiometry (δ) of Ca2MnAlO5+δ was systematically measured by thermogravimetric analysis (TGA) in the temperature ranging from 440 to 660 °C and under an oxygen partial pressure ranging from 0.01 to 0.8 atm. The partial molar enthalpy and entropy for the oxygen-releasing reaction were calculated using the van’t Hoff equation with an average value of 146.5 ± 4.7 kJ/mol O2 and 162.7 ± 5.1 J/K mol O2, respectively. The experimentally measured nonstoichiometry (δ) was well fitted by a point defect model applied in two regions divided by the predicted equilibrium P–T curve. The equilibrium constants for appropriate defect reactions were also determined. The thermochemical parameters, molar enthalpy and entropy for the main reaction, obtained from the defect model were 136.9 kJ/mol O2 and 225.3 J/K mol O2, respectively, showing reasonable agreement with the aforementioned values. The applicability of the defect model was also verified at a higher oxygen partial-pressure environment of up to 4 atm and exhibited reasonable prediction of the trend. The experimental studies on oxygen nonstoichiometry combined with the defect modeling provide useful insights into oxygen sorbents’ redox performances and helpful information for the design and optimization of oxygen sorbents in CLAS.}, number={31}, journal={ACS Sustainable Chemistry & Engineering}, publisher={American Chemical Society (ACS)}, author={Tian, Yuan and Luongo, Giancarlo and Donat, Felix and Müller, Christoph R. and Larring, Yngve and Westmoreland, Phillip R. and Li, Fanxing}, year={2022}, month={Jul}, pages={10393–10402} }
 @article{clark_thacker_mcgill_miles_westmoreland_efimenko_genzer_santiso_2021, title={DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol}, volume={125}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.1c00850}, DOI={10.1021/acs.jpca.1c00850}, abstractNote={Polyesters synthesized from 2,2,4,4-tetramethyl-1,3-cyclobutanediol (TMCD) and terephthalic acid (TPA) are improved alternatives to toxic polycarbonates based on bisphenol A. In this work, we use ωB97X-D/LANL2DZdp calculations, in the presence of a benzaldehyde polarizable continuum model solvent, to show that esterification of TMCD and TPA will reduce and subsequently dehydrate a dimethyl tin oxide catalyst, becoming ligands on the now four-coordinate complex. This reaction then proceeds most plausibly by an intramolecular acyl-transfer mechanism from the tin complex, aided by a coordinated proton donor such as hydronium. These findings are a key first step in understanding polyester synthesis and avoiding undesirable side reactions during production.}, number={23}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Clark, Jennifer A. and Thacker, Pranav J. and McGill, Charles J. and Miles, Jason R. and Westmoreland, Phillip R. and Efimenko, Kirill and Genzer, Jan and Santiso, Erik E.}, year={2021}, month={Jun}, pages={4943–4956} }
 @article{mascarenhas_weber_westmoreland_2021, title={Estimating flammability limits through predicting non-adiabatic laminar flame properties Vernon J. Mascarenhas, Christopher N. Weber, Phillip R. Westmoreland *}, volume={38}, ISSN={["1873-2704"]}, url={https://doi.org/10.1016/j.proci.2020.06.026}, DOI={10.1016/j.proci.2020.06.026}, abstractNote={Lower and upper flammability limits (LFL and UFL) are widely and effectively used as simple safety boundaries for preventing gas-mixture ignition, and predicting them for new compounds would be valuable, especially the LFLs for low-flammability non-C/H/O species. Prediction with mechanistic flame models uses the idea that as these limits are reached, the flame speed and temperature drop below a threshold of flame feasibility because of radiant heat loss. Using methane as a reference study because its mechanisms and flammability are well characterized, non-adiabatic laminar flame speeds and profiles of temperature, flame structure, and chemiluminescent OH* and CH* are calculated using a modification of the hydrocarbon kinetics model of Hashemi et al. (2016), executed in CHEMKIN and Cantera. LFL prediction is emphasized here; large-hydrocarbon and soot radiant losses have been proven to be necessary for accurate UFL values (Bertolino et al., 2019) but were not included in this work. Property dependences on concentration are compared to published flammability limits of 5–15% methane concentration for methane/air mixtures at T0= 298 K and 1, 5, and 10 atm. At 1 atm, the LFL occurs at a laminar flame speed of 2.7 cm/s, and at the UFL, flame speeds between 4.5 and 6 cm/s correspond to the limit. Similarly, adiabatic temperature of 1450 K in a fuel-lean environment and 1560–1670 K in a fuel-rich environment correlate with the flammability limits. The ASTM standard test for flammability uses visual detection of a flame; ultraviolet chemiluminescence of OH* radical at limits of less than mole fraction of 10−3 is shown to reflect the methane LFL, and the equivalence-ratio dependence of OH* should resemble that of the visible C2* emission. Effects of pressure and challenges for modeling are discussed.}, number={3}, journal={PROCEEDINGS OF THE COMBUSTION INSTITUTE}, publisher={Elsevier BV}, author={Mascarenhas, Vernon J. and Weber, Christopher N. and Westmoreland, Phillip R.}, year={2021}, pages={4673–4681} }
 @article{braatz_badgwell_westmoreland_2021, title={Foundations in Process Analytics and Machine Learning (FOPAM)}, volume={146}, ISSN={["1873-4375"]}, DOI={10.1016/j.compchemeng.2021.107225}, journal={COMPUTERS & CHEMICAL ENGINEERING}, author={Braatz, Richard D. and Badgwell, Thomas A. and Westmoreland, Phillip R.}, year={2021}, month={Mar} }
 @article{mcgill_westmoreland_2021, title={Molecular Carbonyl Insertion as the Homogeneous Catalysis Mechanism for Transesterification of Dimethyl Terephthalate with Ethylene Glycol}, volume={60}, ISSN={["0888-5885"]}, url={https://doi.org/10.1021/acs.iecr.0c05188}, DOI={10.1021/acs.iecr.0c05188}, abstractNote={Carbonyl insertion is identified and computationally quantified as a mechanism for homogeneous organotin catalysis of transesterification. Organotin species are widely used catalysts for reactions ...}, number={14}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, publisher={American Chemical Society (ACS)}, author={McGill, Charles J. and Westmoreland, Phillip R.}, year={2021}, month={Apr}, pages={5090–5101} }
 @article{tian_dudek_westmoreland_li_2020, title={Effect of Sodium Tungstate Promoter on the Reduction Kinetics of CaMn0.9Fe0.1O3 for Chemical Looping - Oxidative Dehydrogenation of Ethane}, volume={398}, ISSN={["1873-3212"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85085392858&partnerID=MN8TOARS}, DOI={10.1016/j.cej.2020.125583}, abstractNote={Reduction kinetics of unpromoted and Na2WO4-promoted CaMn0.9Fe0.1O3 redox catalysts are measured in the context of chemical looping-oxidative dehydrogenation (CL-ODH). CL-ODH is a promising alternative for ethylene production compared to steam cracking, as it reduces the energy demand and increases the single-pass ethane conversion. The ability of a redox catalyst for selective hydrogen combustion (SHC), i.e. selectively oxidizing hydrogen co-product from ethane dehydrogenation, represents an effective strategy for CL-ODH because it can shift the reaction equilibrium and facilitate exothermic overall reaction. In this work, kinetic models and parameters of unpromoted and Na2WO4-promoted, Fe-doped CaMnO3 (CaMn0.9Fe0.1O3) under H2 and C2H4 were investigated. The reduction of unpromoted CaMn0.9Fe0.1O3 follows reaction-order models. C2H4 reduction has a higher energy barrier and a greater dependence on active lattice oxygen concentration, resulting in an order-of-magnitude decrease in the reduction rate. In comparison, the reduction of Na2WO4-promoted CaMn0.9Fe0.1O3 follows an Avrami-Erofe’ev nucleation and nuclei growth model. The addition of Na2WO4 more significantly suppressed C2H4 combustion relative to H2 oxidation. As a result, the reduction rate of Na2WO4-promoted CaMn0.9Fe0.1O3 under H2 was three orders of magnitude greater than that under C2H4, demonstrating its excellent SHC properties. The resulting redox catalyst was shown to be effective for ethane CL-ODH with measured 90.5% ethylene selectivity and 41.6% ethylene yield at 750 °C. The kinetics models and parameters provide useful information for CL-ODH reactor design and further development of the redox catalyst.}, journal={CHEMICAL ENGINEERING JOURNAL}, author={Tian, Yuan and Dudek, Ryan B. and Westmoreland, Phillip R. and Li, Fanxing}, year={2020}, month={Oct} }
 @article{xiong_hong_shu_westmoreland_xiao_2020, title={Multiscale numerical simulation of biomass thermochemical conversion: From micro to macro scales}, volume={199}, ISSN={["1873-7188"]}, DOI={10.1016/j.fuproc.2019.106294}, journal={FUEL PROCESSING TECHNOLOGY}, author={Xiong, Qingang and Hong, Kun and Shu, Shuli and Westmoreland, Phillip and Xiao, Rui}, year={2020}, month={Mar} }
 @article{bose_westmoreland_2020, title={Predicting Total Electron-Ionization Cross Sections and GC-MS Calibration Factors Using Machine Learning}, volume={124}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.0c06308}, DOI={10.1021/acs.jpca.0c06308}, abstractNote={Concentrations in GC-MS using electron-ionization mass spectrometry can be determined without pure calibration standards through prediction of relative total-ionization cross sections. An atom- and group-based artificial neural network (FF-NN-AG) model is created to generate EI cross sections and calibrations for organic compounds. This model is easy to implement and is more accurate than the widely used atom-additivity-based correlation of Fitch and Sauter (Anal. Chem. 1983). Ninety-two new measurements of experimental EI cross sections (70-75 eV) are joined with different interlaboratory datasets, creating a 396-compound cross-section database, the largest to date. The FF-NN-AG model uses 16 atom-type descriptors, 79 structural-group descriptors, and one hidden layer of 10 nodes, trained 500 times. In each cycle, 96% of the compounds in this database are freshly chosen at random, and then the model is tested with the remaining 4%. The resulting r2 is 0.992 versus 0.904 for the Fitch and Sauter correlation, root mean square deviation is 2.8 versus 9.2, and maximum relative error is 0.30 versus 0.73. As an example of the model's use, a list of cross sections is generated for various sugars and anhydrosugars.}, number={50}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Bose, Arnab and Westmoreland, Phillip R.}, year={2020}, month={Dec}, pages={10600–10615} }
 @misc{westmoreland_2019, title={Pyrolysis kinetics for lignocellulosic biomass-to-oil from molecular modeling}, volume={23}, ISSN={["2211-3398"]}, DOI={10.1016/j.coche.2019.03.011}, abstractNote={Woody biomass is complex molecularly. It has long been used successfully as a chemical feedstock without understanding its components and their pyrolysis behavior at a molecular level, but such an understanding would bring new flexibility and control to processing design and operation. Recent data and modeling have in combination made much of cellulose pyrolysis quantitatively predictable. Hemicellulose and lignin are approaching that point, while predicting whole-wood pyrolysis is still complicated by factors like the presence of metal ions and three-dimensional effects.}, journal={CURRENT OPINION IN CHEMICAL ENGINEERING}, author={Westmoreland, Phillip R.}, year={2019}, month={Mar}, pages={123–129} }
 @article{al-nu’airat_dlugogorski_gao_zeinali_skut_westmoreland_oluwoye_altarawneh_2019, title={Reaction of phenol with singlet oxygen}, volume={21}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/c8cp04852e}, DOI={10.1039/c8cp04852e}, abstractNote={Photo-degradation of organic pollutants plays an important role in their removal from the environment.}, number={1}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Al-Nu’airat, Jomana and Dlugogorski, Bogdan Z. and Gao, Xiangpeng and Zeinali, Nassim and Skut, Jakub and Westmoreland, Phillip R. and Oluwoye, Ibukun and Altarawneh, Mohammednoor}, year={2019}, pages={171–183} }
 @article{fenard_gil_vanhove_carstensen_van geem_westmoreland_herbinet_battin-leclerc_2018, title={A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants}, volume={191}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2018.01.006}, DOI={10.1016/j.combustflame.2018.01.006}, abstractNote={The first detailed kinetic model of the low-temperature oxidation of tetrahydrofuran has been developed. Thermochemical and kinetic data related to the most important elementary reactions have been derived from ab initio calculations at the CBS-QB3 level of theory. A comparison of the rate constants at 600 K, obtained from these calculations with values estimated using recently published rate rules for alkanes, sometimes show differences of several orders of magnitude for alkylperoxy radical isomerizations, HO2-eliminations, and oxirane formations. The new model satisfactorily reproduces previously published ignition delay times obtained in a rapid-compression machine and in a shock tube, as well as numerous product mole fractions measured in a jet-stirred reactor at low to intermediate temperatures and in a low-pressure laminar premixed flame. To highlight the most significant reaction pathways, flow-rate and sensitivity analyses have been performed with this new model.}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Fenard, Yann and Gil, Adrià and Vanhove, Guillaume and Carstensen, Hans-Heinrich and Van Geem, Kevin M. and Westmoreland, Phillip R. and Herbinet, Olivier and Battin-Leclerc, Frédérique}, year={2018}, month={May}, pages={252–269} }
 @article{oreluk_needham_baskaran_sarathy_burke_west_frenklach_westmoreland_2018, title={Dynamic Chemical Model for H2/O2 Combustion Developed through a Community Workflow}, url={https://arxiv.org/abs/1801.10093}, author={Oreluk, J. and Needham, C.D. and Baskaran, S. and Sarathy, S.M. and Burke, M.P. and West, R.H. and Frenklach, M. and Westmoreland, P.R.}, year={2018} }
 @article{mcgill_westmoreland_2018, title={Monosaccharide Isomer Interconversions Become Significant at High Temperatures}, volume={123}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.8b07217}, DOI={10.1021/acs.jpca.8b07217}, abstractNote={Quantum-chemical calculations show how low barriers to anomerization and shifting equilibria cause a significant presence of different monosaccharide isomers in high-temperature processes such as pyrolysis. The transition between isomeric forms of monosaccharides is long-studied, but examination has typically been limited to the solution phase and to pyranose isomers. Processes and rates of anomerization by reversible, gas-phase ring-opening and -closing reactions were predicted for the monosaccharides d-glucose, d-mannose, d-galactose, d-xylose, l-arabinose, and d-glucuronic acid. Structures and thermochemistry were computed for stable species and pericyclic transition states using CBS-QB3, and high-pressure-limit Arrhenius reaction parameters were predicted and fitted from 300 to 1000 K. Activation energies for the ring-opening reactions were 162-217 kJ/mol for four-center pericyclic separation of the lactol group but were reduced by catalytic participation of a hydroxyl group within the monosaccharide or an external R-OH group represented by an explicit water molecule, reaching activation energies as low as 97 and 67 kJ/mol, respectively. Equilibrium constants implied increasing fractions of furanose and linear aldehyde anomers with increasing temperature.}, number={1}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={McGill, Charles J. and Westmoreland, Phillip R.}, year={2018}, month={Nov}, pages={120–131} }
 @article{westmoreland_mccabe_2018, title={Revisiting the Future of Chemical Engineering}, volume={114}, number={10}, journal={Chemical Engineering Progress}, author={Westmoreland, P.R. and McCabe, C.}, year={2018}, pages={26–37} }
 @article{fairman_westmoreland_2018, title={The ChE in Context: Your Voice and Role in Public Outreach}, volume={114}, number={4}, journal={Chemical Engineering Progress}, author={Fairman, E. and Westmoreland, P.R.}, year={2018}, pages={63} }
 @article{airman_westmoreland_2018, title={Your voice and rote in public outreach}, volume={114}, number={4}, journal={Chemical Engineering Progress }, author={Airman, E. and Westmoreland, P.}, year={2018}, pages={63–63} }
 @misc{ternes_westmoreland_2017, title={AIChE and the Paris Climate Agreement}, url={https://www.aiche.org/chenected/2017/06/aiche-and-paris-climate-agreement}, journal={ChEnected}, publisher={American Institute of Chemical Engineers}, author={Ternes, M.E. and Westmoreland, P.R.}, year={2017}, month={Jun} }
 @article{needham_westmoreland_2017, title={Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene)}, volume={184}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2017.06.004}, DOI={10.1016/j.combustflame.2017.06.004}, abstractNote={A comprehensive chemical mechanism has been developed to describe combustion of the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene, YF), revealing the dominant pathways for its stoichiometric combustion with O2. This novel mechanism is a quantum-chemistry-based extension to a previous mechanism developed at NIST for small fluorinated hydrocarbons. The new reactions were proposed by analyzing the YF molecule for potential unimolecular and bimolecular destruction routes, including chemical-activation channels. Kinetic parameters and thermochemistry were calculated using computational quantum chemistry or were developed by analogy to similar reactions or species. The new mechanism was compared favorably to experimental adiabatic-flame-speed data for stoichiometric YF/(35% O2/65% N2) flames at different initial temperatures. Analyses of these predictions revealed the key YF-destruction step at this H-starved condition to be F addition, producing CH2CF2+CF3 via chemically activated (•CH2CF2CF3)*.}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Needham, Craig D. and Westmoreland, Phillip R.}, year={2017}, month={Oct}, pages={176–185} }
 @article{oluwoye_dlugogorski_gore_westmoreland_altarawneh_2017, title={Enhanced ignition of biomass in presence of NOx}, volume={91}, ISSN={0379-7112}, url={http://dx.doi.org/10.1016/j.firesaf.2017.03.042}, DOI={10.1016/j.firesaf.2017.03.042}, abstractNote={Accumulation of combustible biomass residues on hot surfaces of processing machineries can pose fire hazards. In addition, the presence of nitrogen oxides (NOx) from plant equipment alters the local conditions, aggravating the propensity for low temperature ignition risks. This study presents an experimental study on a relative effect of NOx on ignition temperature of morpholine, an important surrogate of biomass, to reveal the sensitising role of NOx in ignition of biomass fuels and to gain mechanistic insights into the chemical aspect of this behaviour in fire. The experiments employed a flow-through tubular reactor, operated at constant pressure and residence time of 1.01 bar and 1.0 s, respectively, and coupled with a Fourier-transform infrared spectroscope. For a representative fuel-rich condition (Φ=1.25), the concentration of NOx as small as 0.06% lowers the ignition temperature of morpholine by 150 °C, i.e., from approximately 500 °C to 350 °C. The density functional theory (DFT) calculations performed with the CBS-QB3 composite method, that comprises a complete basis set, characterised the dynamics and energies of the elementary nitration reactions. We related the observed reduction in ignition temperature to the formation of unstable nitrite and nitrate adducts, as the result of addition of NOx species to morphyl and peroxyl radicals. Furthermore, the reaction of NOx with low-temperature hydroperoxyl radical leads to the formation of active OH species that also propagate the ignition process. The present findings quantify the ignition behaviour of biomass under NOx–doped atmospheres. The result is of great importance in practical applications, indicating that safe operation of wood-working plants requires avoiding trace concentration of NOx within the vicinity of biomass residues. This can be facilitated by proper (and separate) venting of engine exhausts.}, journal={Fire Safety Journal}, publisher={Elsevier BV}, author={Oluwoye, Ibukun and Dlugogorski, Bogdan Z. and Gore, Jeff and Westmoreland, Phillip R. and Altarawneh, Mohammednoor}, year={2017}, month={Jul}, pages={235–242} }
 @article{siddique_altarawneh_gore_westmoreland_dlugogorski_2017, title={Hydrogen Abstraction from Hydrocarbons by NH2}, volume={121}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.6b12890}, DOI={10.1021/acs.jpca.6b12890}, abstractNote={This contribution investigates thermokinetic parameters of bimolecular gas-phase reactions involving the amine (NH2) radical and a large number of saturated and unsaturated hydrocarbons. These reactions play an important role in combustion and pyrolysis of nitrogen-rich fuels, most notably biomass. Computations performed at the CBS-QB3 level and based on the conventional transition-state theory yield potential-energy surfaces and reaction rate constants, accounting for tunnelling effects and the presence of hindered rotors. In an analogy to other H abstraction systems, we demonstrate only a small influence of variational effects on the rate constants for selected reaction. The studied reactions cover the abstraction of hydrogen atoms by the NH2 radical from the C-H bonds in C1-C4 species, and four C5 hydrocarbons of 2-methylbutane, 2-methyl-1-butene, 3-methyl-1-butene, 3-methyl-2-butene, and 3-methyl-1-butyne. For the abstraction of H from methane, in the temperature windows 300-500 and 1600-2000 K, the calculated reaction rate constants concur with the available experimental measurements, i.e., kcalculated/kexperimetal = 0.3-2.5 and 1.1-1.4, and the previous theoretical estimates. Abstraction of H atom from ethane attains the ratio of kcalculated/kexperimetal equal to 0.10-1.2 and 1.3-1.5 over the temperature windows of available experimental measurements, i.e., 300-900 K and 1500-2000 K, respectively. For the remaining alkanes (propane and n-butane), the average kexperimental/kcalculated ratio remains 2.6 and 1.3 over the temperature range of experimental data. Also, comparing the calculated standard enthalpy of reaction (ΔrH°298) with the available experimental measurements for alkanes, we found the mean unsigned error of computations as 3.7 kJ mol-1. This agreement provides an accuracy benchmark of our methodology, affording the estimation of the unreported kinetic parameters for H abstractions from alkenes and alkynes. On the basis of the Evans-Polanyi plots, calculated bond dissociation enthalpies (BDHs) correlate linearly with the standard enthalpy of activation (Δ⧧H°298), allowing estimation of the enthalpy barrier for reaction of NH2 with other hydrocarbons in future work. Finally, we develop six sets of the generalized Arrhenius rate parameters for H abstractions from different C-H bond types. These parameters extend the application of the present results to any noncyclic hydrocarbon interacting with the NH2 radical.}, number={11}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Siddique, Kamal and Altarawneh, Mohammednoor and Gore, Jeff and Westmoreland, Phillip R. and Dlugogorski, Bogdan Z.}, year={2017}, month={Mar}, pages={2221–2231} }
 @article{rodriguez_herbinet_wang_qi_fittschen_westmoreland_battin-leclerc_2017, title={Measuring hydroperoxide chain-branching agents during  n -pentane low-temperature oxidation}, volume={36}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2016.05.044}, DOI={10.1016/j.proci.2016.05.044}, abstractNote={The reactions of chain-branching agents, such as H2O2 and hydroperoxides, have a decisive role in the occurrence of autoignition. The formation of these agents has been investigated in an atmospheric-pressure jet-stirred reactor during the low-temperature oxidation of n-pentane (initial fuel mole fraction of 0.01, residence time of 2 s) using three different diagnostics: time-of-flight mass spectrometry combined with tunable synchrotron photoionization, time-of-flight mass spectrometry combined with laser photoionization, and cw-cavity ring-down spectroscopy. These three diagnostics enable a combined analysis of H2O2, C1–C2, and C5 alkylhydroperoxides, C3–C5 alkenylhydroperoxides, and C5 alkylhydroperoxides including a carbonyl function (ketohydroperoxides). Results using both types of mass spectrometry are compared for the stoichiometric mixture. Formation data are presented at equivalence ratios from 0.5 to 2 for these peroxides and of two oxygenated products, ketene and pentanediones, which are not usually analyzed during jet-stirred reactor oxidation. The formation of alkenylhydroperoxides during alkane oxidation is followed for the first time. A recently developed model of n-pentane oxidation aids discussion of the kinetics of these products and of proposed pathways for C3–C5 alkenylhydroperoxides and the pentanediones.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Rodriguez, Anne and Herbinet, Olivier and Wang, Zhandong and Qi, Fei and Fittschen, Christa and Westmoreland, Phillip R. and Battin-Leclerc, Frédérique}, year={2017}, pages={333–342} }
 @article{al-nu’airat_altarawneh_gao_westmoreland_dlugogorski_2017, title={Reaction of Aniline with Singlet Oxygen (O2 1Δg)}, volume={121}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.7b00765}, DOI={10.1021/acs.jpca.7b00765}, abstractNote={Dissolved organic matter (DOM) acts as an effective photochemical sensitizer that produces the singlet delta state of molecular oxygen (O21Δg), a powerful oxidizer that removes aniline from aqueous solutions. However, the exact mode of this reaction, the p- to o-iminobenzoquinone ratio, and the selectivity of one over the other remain largely speculative. This contribution resolves these uncertainties. We report, for the first time, a comprehensive mechanistic and kinetic account of the oxidation of aniline with the singlet delta oxygen using B3LYP and M06 functionals in both gas and aqueous phases. Reaction mechanisms have been mapped out at E, H, and G scales. The 1,4-cycloaddition of O21Δg to aniline forms a 1,4-peroxide intermediate (M1), which isomerizes via a closed-shell mechanism to generate a p-iminobenzoquinone molecule. On the other hand, the O21Δg ene-type reaction forms an o-iminobenzoquinone product when the hydroperoxyl bond breaks, splitting hydroxyl from the 1,2-hydroperoxide (M3) moiety. The gas-phase model predicts the formation of both p- and o-iminobenzoquinones. In the latter model, the M1 adduct displays the selectivity of up to 96%. A water-solvation model predicts that M1 decomposes further, forming only p-iminobenzoquinone with a rate constant of k = 1.85 × 109 (L/(mol s)) at T = 313 K. These results corroborate the recent experimental findings of product concentration profile in which p-iminobenzoquinonine represents the only detected product.}, number={17}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Al-Nu’airat, Jomana and Altarawneh, Mohammednoor and Gao, Xiangpeng and Westmoreland, Phillip R. and Dlugogorski, Bogdan Z.}, year={2017}, month={Apr}, pages={3199–3206} }
 @article{ternes_westmoreland_2017, title={The ChE in Context: Members Will Shape AIChE’s Climate Change Policy}, volume={113}, number={7}, journal={Chemical Engineering Progress}, author={Ternes, M.E. and Westmoreland, P.}, year={2017}, pages={16} }
 @article{westmoreland_2017, title={The ChE in Context: PAIC, The ChE’s Voice in and about Government}, volume={113}, number={7}, journal={Chemical Engineering Progress}, author={Westmoreland, P.R.}, year={2017}, pages={26} }
 @misc{westmoreland_2017, title={The Importance of International Exchanges to Chemical Engineering}, url={https://www.aiche.org/chenected/2017/02/importance-international-exchanges-chemical-engineering}, journal={ChEnected}, publisher={American Institute of Chemical Engineers}, author={Westmoreland, P.R.}, year={2017}, month={Feb} }
 @inproceedings{westmoreland_fahey_2016, title={Dehydration and dehydrogenation kinetics of OH groups in biomass pyrolysis}, volume={50}, booktitle={2nd international conference on biomass (iconbm 2016)}, author={Westmoreland, P. R. and Fahey, P. J.}, year={2016}, pages={73–78} }
 @article{westmoreland_fahey_2016, title={Dehydration and dehydrogenation kinetics of oh groups in biomass pyrolysis}, volume={50}, url={http://doi.org/10.3303/CET1650013}, DOI={10.3303/CET1650013}, journal={Chemical Engineering Transactions}, publisher={AIDIC: Italian Association of Chemical Engineering}, author={Westmoreland, Phillip and Fahey, Patrick}, year={2016}, month={Jun}, pages={73–78} }
 @article{seshadri_westmoreland_2016, title={Roles of hydroxyls in the noncatalytic and catalyzed formation of levoglucosan from glucose}, volume={269}, ISSN={["1873-4308"]}, DOI={10.1016/j.cattod.2015.10.033}, abstractNote={Hydroxyl groups in the simple cyclic sugar β-d-glucose are key to its formation of bicyclic levoglucosan, whether by unimolecular reaction or by catalysis through external hydroxyls or acid molecules. Computational-quantum chemistry calculations of transition states are conducted with substitutions of NH2 and CH3 for OH, which reveal the role of lone pairs on the oxygen; with explicit water molecules or implicit water-solvation models, which show the mixed impact of hydrogen bonding; and with Brønsted acid molecules, which relate acid strength to decreased enthalpy of activation.}, journal={CATALYSIS TODAY}, publisher={Elsevier BV}, author={Seshadri, Vikram and Westmoreland, Phillip R.}, year={2016}, month={Jul}, pages={110–121} }
 @article{yeates_li_westmoreland_speight_russi_packard_frenklach_2015, title={Integrated data-model analysis facilitated by an Instrumental Model}, volume={35}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2014.05.090}, DOI={10.1016/j.proci.2014.05.090}, abstractNote={Abstract A paradigm is described and demonstrated for rigorously evaluating model-versus-data agreement while extracting new insights for improving the model and experiment. “Bound-to-Bound Data Collaboration” (B2B-DC) is augmented with an Instrumental Model, integrating uncertainty quantification of the reactor model, chemical model, and data analysis. The subject of analysis is a fuel-lean C2H2/O2/Ar premixed laminar flat flame, mapped with VUV-photoionization molecular-beam mass spectrometry at the Advanced Light Source of Lawrence Berkeley National Laboratory. Experimental signals were modeled with a CHEMKIN flame code augmented with an Instrumental Model. Consistency of the model and raw experimental data are determined as a quantitative measure of their agreement. Features of the mole-fraction profiles are predicted for O, OH, C2H3, and background contributions to H2O measurements. Also computed are posterior distributions of the initial targets and model parameters, as well as their correlations. This approach to model-versus-data assessment promises to advance the science and practical utility of modeling, establishing validity rigorously while identifying and ranking the impacts of specific model and data uncertainties for model and data improvements.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Yeates, Devin R. and Li, Wenjun and Westmoreland, Phillip R. and Speight, William and Russi, Trent and Packard, Andrew and Frenklach, Michael}, year={2015}, pages={597–605} }
 @article{westmoreland_2014, title={Opportunities and challenges for a Golden Age of chemical engineering}, volume={8}, ISSN={2095-0179 2095-0187}, url={http://dx.doi.org/10.1007/s11705-014-1416-z}, DOI={10.1007/s11705-014-1416-z}, number={1}, journal={Frontiers of Chemical Science and Engineering}, publisher={Springer Nature}, author={Westmoreland, Phillip R.}, year={2014}, month={Mar}, pages={1–7} }
 @article{labbe_seshadri_kasper_hansen_oßwald_westmoreland_2013, title={Flame chemistry of tetrahydropyran as a model heteroatomic biofuel}, volume={34}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2012.07.027}, DOI={10.1016/j.proci.2012.07.027}, abstractNote={Abstract The flame chemistry of tetrahydropyran (THP), a cyclic ether, has been examined using vacuum-ultraviolet (VUV)-photoionization molecular-beam mass spectrometry (PI-MBMS) and flame modeling, motivated by the need to understand and predict the combustion of oxygen-containing, biomass-derived fuels. Species identifications and mole-fraction profiles are presented for a fuel-rich ( Φ  = 1.75), laminar premixed THP–oxygen–argon flame at 2.66 kPa (20.0 Torr). Flame species with up to six heavy atoms have been detected. A detailed reaction set was developed for THP combustion that captures relevant features of the THP flame quite well, allowing analysis of the dominant kinetic pathways for THP combustion. Necessary rate coefficients and transport parameters were calculated or were estimated by analogies with a recent reaction set [Li et al., Combust. Flame 158 (2011) 2077–2089], and necessary thermochemical properties were computed using the CBS-QB3 method. Our results show that under the low-pressure conditions, THP destruction is dominated by H-abstraction, and the three resulting THP-yl radicals decompose primarily by β -scissions to two- and four-heavy-atom species that are generally destroyed by β -scission, abstraction, or oxidation.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Labbe, Nicole J. and Seshadri, Vikram and Kasper, Tina and Hansen, Nils and Oßwald, Patrick and Westmoreland, Phillip R.}, year={2013}, month={Jan}, pages={259–267} }
 @article{cao_meador_baba_ferreira_madou_scacchi_spohrer_teague_westmoreland_zhang_et al._2013, title={Implications: Societal Collective Outcomes, Including Manufacturing}, ISBN={["978-3-319-02203-1"]}, ISSN={["2213-1965"]}, DOI={10.1007/978-3-319-02204-8_7}, abstractNote={The convergences in advanced science and engineering interconnect with a number of core social issues that include the arrangement of means and modes of production and the associated labor skill requirements, training, costs of investments, and other matters. This chapter suggests that a highly customized, modularized, and broadly distributed manufacturing model is emerging that has great potential globally to open up creativity and access at the same time as it allows establishment of small-scale operations that benefit small communities by enabling them to fulfill their own immediate needs, drawing on local talent and labor, with reasonable investment costs. The trends in manufacturing technology that will contribute to establishment of new models of production include additive and other advanced manufacturing processes; small-scale multifunctional manufacturing; human-like smart robotic assistance; universally accessible, rapidly updatable, individualized education; and a dramatically expanded cyberinfrastructure. The disruptive potential of the trends in knowledge creation and production management suggests the need for a proactive approach to monitoring and governing the changes in manufacturing and society to ensure, in particular, equity of access and positive modes of human–machine interaction.}, journal={CONVERGENCE OF KNOWLEDGE, TECHNOLOGY AND SOCIETY: BEYOND CONVERGENCE OF NANO-BIO-INFO-COGNITIVE TECHNOLOGIES}, author={Cao, J. and Meador, M. A. and Baba, M. L. and Ferreira, P. M. and Madou, M. and Scacchi, W. and Spohrer, J. C. and Teague, C. and Westmoreland, Phillip and Zhang, X. and et al.}, year={2013}, pages={255–285} }
 @misc{westmoreland_2013, series={Second Phase of Education}, title={Second Phase of Education: Lane Daley at Eastman Chemical in Kingsport}, url={https://www.aiche.org/chenected/2013/12/second-phase-education-lane-daley-eastman-chemical-kingsport}, journal={ChEnected}, author={Westmoreland, P.R.}, year={2013}, month={Dec}, collection={Second Phase of Education} }
 @misc{westmoreland_2013, title={Second Phase of Education: Mariam Al-Meer at Shell in Qatar}, url={https://www.aiche.org/chenected/2013/11/second-phase-education-mariam-al-meer-shell-qatar}, journal={ChEnected}, publisher={American Institute of Chemical Engineers}, author={Westmoreland, P.R.}, year={2013}, month={Nov} }
 @article{li_davidson_hanson_labbe_westmoreland_oßwald_kohse-höinghaus_2013, title={Shock tube measurements and model development for morpholine pyrolysis and oxidation at high pressures}, volume={160}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2013.03.027}, DOI={10.1016/j.combustflame.2013.03.027}, abstractNote={Fuel decomposition time-history measurements during morpholine pyrolysis and ignition delay time measurements during morpholine oxidation were carried out behind reflected shock waves in a high-pressure shock tube. For the pyrolysis studies, morpholine concentrations of 5000 ppm in argon were employed, with experiments covering the temperature range 1086–1404 K and pressure range 20–23.6 atm. For the ignition delay time measurements, experiments covered the temperature range 866–1197 K with pressures near 15 and 25 atm, oxygen mole fractions of 4% and 21%, and equivalence ratios of 0.5, 1, and 2. A morpholine reaction set developed to simulate low-pressure flames was updated based on the current shock tube data, recently published rate constants for relevant reactions, and newly calculated thermochemistry. The simulations from the updated set were in good agreement with the current shock tube experiments.}, number={9}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Li, Sijie and Davidson, David F. and Hanson, Ronald K. and Labbe, Nicole J. and Westmoreland, Phillip R. and Oßwald, Patrick and Kohse-Höinghaus, Katharina}, year={2013}, month={Sep}, pages={1559–1571} }
 @misc{westmoreland_2013, title={The Second Phase of ChE Education}, url={https://www.aiche.org/chenected/2013/10/second-phase-che-education}, journal={ChEnected}, publisher={American Institute of Chemical Engineers}, author={Westmoreland, P.R.}, year={2013}, month={Oct} }
 @misc{westmoreland_2012, title={Biology and ChE: Applying a Molecular Science (Part I)}, url={https://www.aiche.org/chenected/2012/10/biology-and-che-applying-molecular-science-part-i}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Oct} }
 @misc{westmoreland_2012, title={Biology and ChE: Applying a Molecular Science (Part II)}, url={https://www.aiche.org/chenected/2012/11/biology-and-che-applying-molecular-science-part-ii}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Nov} }
 @misc{westmoreland_2012, title={ChE Computing Becomes Cyberinfrastructure}, url={https://www.aiche.org/chenected/2012/11/che-computing-becomes-cyberinfrastructure}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Nov} }
 @misc{westmoreland_2012, title={ChE-style Manufacturing Moves into the Spotlight}, url={https://www.aiche.org/chenected/2012/09/che-style-manufacturing-moves-spotlight}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Sep} }
 @article{seshadri_westmoreland_2012, title={Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics}, volume={116}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp3085099}, DOI={10.1021/jp3085099}, abstractNote={Concerted reactions are proposed to be keys to understanding thermal decomposition of glucose in the absence of ionic chemistry, including molecular catalysis by ROH molecules such as H(2)O, other glucose molecules, and most of the intermediates and products. Concerted transition states, elementary-reaction pathways, and rate coefficients are computed for pyrolysis of β-D-glucose (β-D-glucopyranose), the monomer of cellulose, and for related molecules, giving an improved and elementary-reaction interpretation of the reaction network proposed by Sanders et al. (J. Anal. Appl. Pyrolysis, 2003, 66, 29-50). Reactions for ring-opening and formation, ring contraction, retro-aldol condensation, keto-enol tautomerization, and dehydration are included. The dehydration reactions are focused on bicyclic ring formations that lead to levoglucosan and 1,6-β-D-anhydrousglucofuranose. The bimolecular ROH-assisted reactions are found to have lower activation energy compared to the unimolecular reactions. The same dehydration reaction to levoglucosan should occur for cellulose going to cellosan (e.g., cellotriosan) plus a shortened cellulose chain, a hypothesis supported by the very similar activation energies computed when alternate groups were substituted at the C1 glycosidic oxygen. The principles of Sanders et al. that distinguish D-glucose, D-fructose, sucrose, and cellulose pyrolysis prove useful in providing qualitative insights into cellulose pyrolysis.}, number={49}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Seshadri, Vikram and Westmoreland, Phillip R.}, year={2012}, month={Nov}, pages={11997–12013} }
 @misc{westmoreland_2012, title={Embracing the Breadth and the Unity of ChE}, url={https://www.aiche.org/chenected/2012/12/embracing-breadth-and-unity-che}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Dec} }
 @misc{westmoreland_2012, title={Entering a New Golden Age of Chemical Engineering}, url={https://www.aiche.org/chenected/2012/09/entering-new-golden-age-chemical-engineering}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Sep} }
 @article{hansen_miller_klippenstein_westmoreland_kohse-hoeinghaus_2012, title={Exploring formation pathways of aromatic compounds in laboratory-based model flames of aliphatic fuels}, volume={48}, ISSN={["1573-8345"]}, DOI={10.1134/s0010508212050024}, number={5}, journal={COMBUSTION EXPLOSION AND SHOCK WAVES}, author={Hansen, N. and Miller, J. A. and Klippenstein, S. J. and Westmoreland, P. R. and Kohse-Hoeinghaus, K.}, year={2012}, month={Sep}, pages={508–515} }
 @misc{westmoreland_2012, title={From Big Data to Smart Manufacturing}, url={https://www.aiche.org/chenected/2012/12/big-data-smart-manufacturing}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Dec} }
 @misc{westmoreland_2012, title={Massively Parallel Computing and Massive Impacts for ChE}, url={https://www.aiche.org/chenected/2012/11/massively-parallel-computing-and-massive-impacts-che}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Nov} }
 @misc{westmoreland_2012, title={More ChE Manufacturing: Rebuilding the Body}, url={https://www.aiche.org/chenected/2012/10/more-che-manufacturing-rebuilding-body}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Oct} }
 @misc{westmoreland_2012, title={Seizing the Future of Chemical Engineering}, url={https://www.aiche.org/chenected/2012/12/seizing-future-che}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Dec} }
 @misc{westmoreland_2012, title={Shale Gas in the Middle of the Worldwide Energy Drama}, url={https://www.aiche.org/chenected/2012/10/shale-gas-middle-worldwide-energy-drama}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Oct} }
 @misc{westmoreland_2012, title={The New Energy Mix: Abundance and Sustainability?”}, url={https://www.aiche.org/chenected/2012/10/new-energy-mix-abundance-and-sustainability}, journal={We Are ChE: Entering a Golden Age}, author={Westmoreland, P.R.}, year={2012}, month={Oct} }
 @article{smith_bruns_stoliarov_nyden_ezekoye_westmoreland_2011, title={Assessing the effect of molecular weight on the kinetics of backbone scission reactions in polyethylene using Reactive Molecular Dynamics}, volume={52}, ISSN={0032-3861}, url={http://dx.doi.org/10.1016/j.polymer.2011.04.035}, DOI={10.1016/j.polymer.2011.04.035}, abstractNote={Kinetics of polymer bond scission, the initial step in thermal decomposition of polyethylene and other vinyl polymers, was investigated as a function of the number of repeat units using an improved Reactive Molecular Dynamics (RMD) approach, which is introduced here. The rate of scission per bond is shown to depend on the degree of polymerization, an effect not captured by the conventional practice of modeling polymer decomposition with small-molecule Arrhenius parameters. In the new approach, implemented in an open-source C++ code RxnMD, well-behaved reactive force fields are generated using switching functions that activate and attenuate terms obtained from a conventional, non-reactive force field. In this way, predefined reaction types are modeled accurately by interpolating smoothly between non-reactive potential energy terms describing reactants, transition states, and products.}, number={14}, journal={Polymer}, publisher={Elsevier BV}, author={Smith, K.D. and Bruns, M. and Stoliarov, S.I. and Nyden, M.R. and Ezekoye, O.A. and Westmoreland, P.R.}, year={2011}, month={Jun}, pages={3104–3111} }
 @article{lucassen_labbe_westmoreland_kohse-höinghaus_2011, title={Combustion chemistry and fuel-nitrogen conversion in a laminar premixed flame of morpholine as a model biofuel}, volume={158}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2011.02.010}, DOI={10.1016/j.combustflame.2011.02.010}, abstractNote={The present study has been motivated by the need to understand and predict fuel-nitrogen conversion in the combustion of biomass-derived fuels. Within that broader context, an earlier related publication (Lucassen et al., Proc. Combust. Inst. 32 (2009) 1269–1276) has investigated morpholine (C4H9NO, 1-oxa-4-aza-cyclohexane) as a model oxygen- and nitrogen-containing biofuel, and species identification was presented for a slightly fuel-rich Φ = 1.3 (C/O = 0.41) laminar premixed morpholine-oxygen-argon flame at 40 mbar. To attempt a more detailed insight into the flame structure and combustion mechanism, the present contribution has now combined photoionization (PI) and electron ionization (EI) molecular-beam mass spectrometry (MBMS) to determine absolute mole-fraction profiles of numerous major and intermediate species with up to 6 heavy atoms. In general, PI-MBMS and EI-MBMS results were found in good agreement. The results reveal formation of a number of intermediates that may contribute to harmful emissions, including aldehydes and several nitrogen-containing compounds in percent-level concentrations. Both NH3 and HCN pathways are seen to contribute to NO formation. To identify reaction pathways for this detailed experimental analysis, development of a flame model was started, considering a combustion mechanism for cyclohexane and analogous fuel-breakdown reactions for morpholine by addition of necessary thermodynamic, transport and kinetic parameters. The present model captures relevant features of the morpholine flame quite well, including HCN, N2, and NO, and it can serve as a nucleus for further development of detailed combustion models for fuel-nitrogen conversion from model biofuel compounds.}, number={9}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Lucassen, Arnas and Labbe, Nicole and Westmoreland, Phillip R. and Kohse-Höinghaus, Katharina}, year={2011}, month={Sep}, pages={1647–1666} }
 @article{hansen_kasper_yang_cool_li_westmoreland_oßwald_kohse-höinghaus_2011, title={Fuel-structure dependence of benzene formation processes in premixed flames fueled by C6H12 isomers}, volume={33}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2010.05.056}, DOI={10.1016/j.proci.2010.05.056}, abstractNote={The fuel-structure-dependent significance of various benzene formation pathways is analyzed using data from rich (ϕ = 1.7) flames fueled by four C6H12 isomers: 1-hexene, cyclohexane, methylcyclopentane, and 3,3-dimethyl-1-butene. The isomer-resolved chemical compositions of the four premixed, laminar low-pressure flat flames are determined by flame-sampling molecular-beam mass spectrometry employing single-photon ionization by synchrotron generated vacuum-ultraviolet photons. Isomer-resolving photoionization efficiency curves and quantitative mole fraction profiles reveal the dominant fuel destruction pathways, the influence of different fuel consumption processes on the formation of commonly considered benzene precursors, and the contributions of several routes towards benzene formation. While propargyl and allyl radicals dominate benzene formation in the combustion of 1-hexene, contributions from reactions involving i-C4H5 and C5H5 radicals are revealed in the flames of 3,3-dimethyl-1-butene and methylcyclopentane, respectively. Close to the burner surface, successive dehydrogenation of the fuel is found to be important for the cyclohexane flame and to some smaller extent for the methylcyclopentane flame.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Hansen, N. and Kasper, T. and Yang, B. and Cool, T.A. and Li, W. and Westmoreland, P.R. and Oßwald, P. and Kohse-Höinghaus, K.}, year={2011}, pages={585–592} }
 @article{kasper_lucassen_jasper_li_westmoreland_kohse-höinghaus_yang_wang_cool_hansen_et al._2011, title={Identification of Tetrahydrofuran Reaction Pathways in Premixed Flames}, volume={225}, ISSN={0942-9352}, url={http://dx.doi.org/10.1524/zpch.2011.0163}, DOI={10.1524/zpch.2011.0163}, abstractNote={Abstract}, number={11-12}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH}, author={Kasper, Tina and Lucassen, Arnas and Jasper, Ahren W. and Li, Wenjun and Westmoreland, Phillip and Kohse-Höinghaus, Katharina and Yang, Bin and Wang, Juan and Cool, Terrill A. and Hansen, Nils and et al.}, year={2011}, month={Dec}, pages={1237–1270} }
 @article{frassoldati_faravelli_ranzi_kohse-höinghaus_westmoreland_2011, title={Kinetic modeling study of ethanol and dimethyl ether addition to premixed low-pressure propene–oxygen–argon flames}, volume={158}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2010.12.015}, DOI={10.1016/j.combustflame.2010.12.015}, abstractNote={The chemical composition of flames of mixed hydrocarbon–oxygenate fuels was examined systematically for a series of laminar, premixed low-pressure propene–oxygen–argon flames blended with ethanol or dimethyl ether (DME). All flames were established at a carbon-to-oxygen ratio of C/O = 0.5 at 40 mbar. Propene was replaced incrementally by either additive, so that the entire range from pure propene to pure ethanol or pure DME was accessible. Experimental results have been reported previously (J. Wang et al., J. Chem. Phys. A 112 (2008) 9255–9265), including temperature profiles measured with laser-induced fluorescence (LIF) and quantitative mole fraction profiles for a large number of species obtained from molecular-beam mass spectrometry (MBMS), using electron ionization (EI) and vacuum-ultraviolet (VUV) photoionization (PI). The effects of oxygenate addition to the propene base flame were seen to result in interesting differences, especially regarding trends to form aldehydes. The entire flame series is now analyzed with a comprehensive kinetic model that combines the chemistries of propene, ethanol, and DME combustion. The flames of pure fuels are also compared with the predictions of different detailed mechanisms taken from the literature. Quantitative comparison of C1- to C6-species from this model with the measurements is provided. Major trends of propene replacement by the oxygenates are reproduced in quantitative agreement with the experiments, enabling a more detailed understanding of the combined reaction sequences in such fuel blends.}, number={7}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Frassoldati, Alessio and Faravelli, Tiziano and Ranzi, Eliseo and Kohse-Höinghaus, Katharina and Westmoreland, Phillip R.}, year={2011}, month={Jul}, pages={1264–1276} }
 @article{li_law_westmoreland_kasper_hansen_kohse-höinghaus_2011, title={Multiple benzene-formation paths in a fuel-rich cyclohexane flame}, volume={158}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2011.03.014}, DOI={10.1016/j.combustflame.2011.03.014}, abstractNote={Detailed data and modeling of cyclohexane flames establish that a mixture of pathways contributes to benzene formation and that this mixture changes with stoichiometry. Mole-fraction profiles are mapped for more than 40 species in a fuel-rich, premixed flat flame (ϕ = 2.0, cyclohexane/O2/30% Ar, 30 Torr, 50.0 cm/s) using molecular-beam mass spectrometry with VUV-photoionization at the Advanced Light Source of the Lawrence Berkeley National Laboratory. The use of a newly constructed set of reactions leads to an excellent simulation of this flame and an earlier stoichiometric flame (M.E. Law et al., Proc. Combust. Inst. 31 (2007) 565–573), permitting analysis of the contributing mechanistic pathways. Under stoichiometric conditions, benzene formation is found to be dominated by stepwise dehydrogenation of the six-membered ring with cyclohexadienyl ⇄ benzene + H being the final step. This finding is in accordance with recent literature. Dehydrogenation of the six-membered ring is also found to be a dominant benzene-formation route under fuel-rich conditions, at which H2 elimination from 1,3-cyclohexadiene contributes even more than cyclohexadienyl decomposition. Furthermore, at the fuel-rich condition, additional reactions make contributions, including the direct route via 2C3H3 ⇄ benzene and more importantly the H-assisted isomerization of fulvene formed from i-/n-C4H5 + C2H2, C3H3 + allyl, and C3H3 + C3H3. Smaller contributions towards benzene formation arise from C4H3 + C2H3, 1,3-C4H6 + C2H3, and potentially via n-C4H5 + C2H2. This diversity of pathways is shown to result nominally from the temperature and the concentrations of benzene precursors present in the benzene-formation zone, which are ultimately due to the feed stoichiometry.}, number={11}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Li, Wenjun and Law, Matthew E. and Westmoreland, Phillip R. and Kasper, Tina and Hansen, Nils and Kohse-Höinghaus, Katharina}, year={2011}, month={Nov}, pages={2077–2089} }
 @article{kohse-höinghaus_oßwald_cool_kasper_hansen_qi_westbrook_westmoreland_2010, title={Biofuel Combustion Chemistry: From Ethanol to Biodiesel}, volume={49}, ISSN={1433-7851}, url={http://dx.doi.org/10.1002/anie.200905335}, DOI={10.1002/anie.200905335}, abstractNote={Abstract}, number={21}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Kohse-Höinghaus, Katharina and Oßwald, Patrick and Cool, Terrill A. and Kasper, Tina and Hansen, Nils and Qi, Fei and Westbrook, Charles K. and Westmoreland, Phillip R.}, year={2010}, month={May}, pages={3572–3597} }
 @misc{kohse-hoinghaus_osswald_cool_kasper_hansen_qi_westbrook_westmoreland_2010, title={Biofuel combustion chemistry: From ethanol to biodiesel}, volume={49}, number={21}, journal={Angewandte Chemie [International Edition in English]}, author={Kohse-Hoinghaus, K. and Osswald, P. and Cool, T. A. and Kasper, T. and Hansen, N. and Qi, F. and Westbrook, C. K. and Westmoreland, P. R.}, year={2010}, pages={3572–3597} }
 @article{kohse-höinghaus_oßwald_cool_kasper_hansen_qi_westbrook_westmoreland_2010, title={Cover Picture: Biofuel Combustion Chemistry: From Ethanol to Biodiesel (Angew. Chem. Int. Ed. 21/2010)}, volume={49}, ISSN={1433-7851}, url={http://dx.doi.org/10.1002/anie.201001648}, DOI={10.1002/anie.201001648}, abstractNote={Biodiesel a mixture of esters, is produced from rapeseed; other potential biofuels are alcohols and ethers. As K. Kohse-Höinghaus et al. describe in their Review on page 3572 ff., the structure of a fuel molecule has a significant influence on its combustion chemistry. The complex chemical reaction pathways of the fuel decomposition and oxidation can be revealed by mass spectrometry and laser diagnostics.}, number={21}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Kohse-Höinghaus, Katharina and Oßwald, Patrick and Cool, Terrill A. and Kasper, Tina and Hansen, Nils and Qi, Fei and Westbrook, Charles K. and Westmoreland, Phillip R.}, year={2010}, month={May}, pages={3545–3545} }
 @inbook{mosurkal_tucci_samuelson_smith_westmoreland_parmar_kumar_watterson_2010, title={Novel Organo-Siloxane Copolymers for Flame Retardant Applications}, volume={1051}, ISBN={0841225591 0841225605}, ISSN={0097-6156 1947-5918}, url={http://dx.doi.org/10.1021/bk-2010-1051.ch013}, DOI={10.1021/bk-2010-1051.ch013}, abstractNote={Environmentally safe polysiloxane copolymers, such as copolyamides, copolyesters and copolyimides with aromatic linkers were biocatalytically synthesized using lipase as a bio-catalyst. Their thermal and flame-retardant properties were investigated. Polysiloxane copolyamides show excellent flame-retardant properties in terms of heat release capacities and char yields. The crosslinked copolyamides further improved the heat release capacity to as low as 90 J/g-K. However, the degradation temperatures are relatively low compared to copolyimides synthesized enzymatically and non-enzymatically. The copolyimides synthesized using various dianhydride monomers without using any biocatalyst showed improved degradation temperatures of up to 440-470 °C compared to copolyamides/esters (390 - 410 °C).}, booktitle={ACS Symposium Series}, publisher={American Chemical Society}, author={Mosurkal, Ravi and Tucci, Vincent and Samuelson, Lynne A. and Smith, Kenneth D. and Westmoreland, Phillip R. and Parmar, Virinder S. and Kumar, Jayant and Watterson, Arthur C.}, editor={Clarson, S. J.Editor}, year={2010}, month={Jan}, pages={157–165} }
 @article{hansen_li_law_kasper_westmoreland_yang_cool_lucassen_2010, title={The importance of fuel dissociation and propargyl + allyl association for the formation of benzene in a fuel-rich 1-hexene flame}, volume={12}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/C0CP00241K}, DOI={10.1039/c0cp00241k}, abstractNote={Fuel decomposition and benzene formation processes in a premixed, laminar, low-pressure, fuel-rich flame of 1-hexene (C(6)H(12), CH(2)=CH-CH(2)-CH(2)-CH(2)-CH(3)) are investigated by comparing quantitative mole fraction profiles of flame species with kinetic modeling results. The premixed flame, which is stabilized on a flat-flame burner under a reduced pressure of 30 Torr (= 40 mbar), is analyzed by flame-sampling molecular-beam time-of-flight mass spectrometry which uses photoionization by tunable vacuum-ultraviolet synchrotron radiation. The temperature profile of the flame is measured by OH laser-induced fluorescence. The model calculations include the latest rate coefficients for 1-hexene decomposition (J. H. Kiefer et al., J. Phys. Chem. A, 2009, 113, 13570) and for the propargyl (C(3)H(3)) + allyl (a-C(3)H(5)) reaction (J. A. Miller et al., J. Phys. Chem. A, 2010, 114, 4881). The predicted mole fractions as a function of distance from the burner are acceptable and often even in very good agreement with the experimentally observed profiles, thus allowing an assessment of the importance of various fuel decomposition reactions and benzene formation routes. The results clearly indicate that in contrast to the normal reactions of fuel destruction by radical attack, 1-hexene is destroyed mainly by decomposition via unimolecular dissociation forming allyl (a-C(3)H(5)) and n-propyl (n-C(3)H(7)). Minor fuel-consumption pathways include H-abstraction reactions producing various isomeric C(6)H(11) radicals with subsequent β-scissions into C(2), C(3), and C(4) intermediates. The reaction path analysis also highlights a significant contribution through the propargyl (C(3)H(3)) + allyl (a-C(3)H(5)) reaction to the formation of benzene. In this flame, benzene is dominantly formed through H-assisted isomerization of fulvene, which itself is almost exclusively produced by the C(3)H(3) + a-C(3)H(5) reaction.}, number={38}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Hansen, N. and Li, W. and Law, M. E. and Kasper, T. and Westmoreland, P. R. and Yang, B. and Cool, T. A. and Lucassen, A.}, year={2010}, pages={12112} }
 @article{westbrook_pitz_westmoreland_dryer_chaos_osswald_kohse-hoeinghaus_cool_wang_yang_et al._2009, title={A detailed chemical kinetic reaction mechanism for oxidation of four small alkyl esters in laminar premixed flames}, volume={32}, ISSN={["1540-7489"]}, DOI={10.1016/j.proci.2008.06.106}, abstractNote={A detailed chemical kinetic reaction mechanism has been developed for a group of four small alkyl ester fuels, consisting of methyl formate, methyl acetate, ethyl formate, and ethyl acetate. This mechanism is validated by comparisons between computed results and recently measured intermediate species mole fractions in fuel-rich, low-pressure, premixed laminar flames. The model development employs a principle of similarity of functional groups in constraining the H atom abstraction and unimolecular decomposition reactions for each of these fuels. As a result, the reaction mechanism and formalism for mechanism development are suitable for extension to larger oxygenated hydrocarbon fuels, together with an improved kinetic understanding of the structure and chemical kinetics of alkyl ester fuels that can be extended to biodiesel fuels. Variations in concentrations of intermediate species levels in these flames are traced to differences in the molecular structure of the fuel molecules.}, number={Pt.1}, journal={PROCEEDINGS OF THE COMBUSTION INSTITUTE}, author={Westbrook, C. K. and Pitz, W. J. and Westmoreland, P. R. and Dryer, F. L. and Chaos, M. and Osswald, P. and Kohse-Hoeinghaus, K. and Cool, T. A. and Wang, J. and Yang, B. and et al.}, year={2009}, pages={221–228} }
 @article{hansen_miller_kasper_kohse-hoeinghaus_westmoreland_wang_cool_2009, title={Benzene formation in premixed fuel-rich 1,3-butadiene flames}, volume={32}, ISSN={["1873-2704"]}, DOI={10.1016/j.proci.2008.06.050}, abstractNote={Detailed kinetic modeling and flame-sampling molecular-beam time-of-flight mass spectrometry are combined to unravel important pathways leading to the formation of benzene in a premixed laminar low-pressure 1,3-butadiene flame. The chemical kinetic model developed is compared with new experimental results obtained for a rich (ϕ = 1.8) 1,3-butadiene/O2/Ar flame at 30 Torr and with flame data for a similar but richer (ϕ = 2.4) flame reported by Cole et al. [Combust. Flame 56 (1) (1984) 51–70]. The newer experiment utilizes photoionization by tunable vacuum-ultraviolet synchrotron radiation, which allows for the identification and separation of combustion species by their characteristic ionization energies. Predictions of mole fractions as a function of distance from the burner of major combustion intermediates and products are in overall satisfactory agreement with experimentally observed profiles. The accurate predictions of the propargyl radical and benzene mole fractions permit an assessment of potential benzene formation pathways. The results indicate that C6H6 is formed mainly by the C3H3 + C3H3 and i-C4H5 + C2H2 reactions, which are roughly of equal importance. Smaller contributions arise from C3H3 + C3H5. However, given the experimental and modeling uncertainties, other pathways cannot be ruled out.}, number={Pt.1}, journal={PROCEEDINGS OF THE COMBUSTION INSTITUTE}, author={Hansen, Nils and Miller, James A. and Kasper, Tina and Kohse-Hoeinghaus, Katharina and Westmoreland, Phillip R. and Wang, Juan and Cool, Terrill A.}, year={2009}, pages={623–630} }
 @article{kasper_oßwald_struckmeier_kohse-höinghaus_taatjes_wang_cool_law_morel_westmoreland_et al._2009, title={Combustion chemistry of the propanol isomers — investigated by electron ionization and VUV-photoionization molecular-beam mass spectrometry}, volume={156}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2009.01.023}, DOI={10.1016/j.combustflame.2009.01.023}, abstractNote={The combustion of 1-propanol and 2-propanol was studied in low-pressure, premixed flat flames using two independent molecular-beam mass spectrometry (MBMS) techniques. For each alcohol, a set of three flames with different stoichiometries was measured, providing an extensive data base with in total twelve conditions. Profiles of stable and intermediate species, including several radicals, were measured as a function of height above the burner. The major-species mole fraction profiles in the 1-propanol flames and the 2-propanol flames of corresponding stoichiometry are nearly identical, and only small quantitative variations in the intermediate species pool could be detected. Differences between flames of the isomeric fuels are most pronounced for oxygenated intermediates that can be formed directly from the fuel during the oxidation process. The analysis of the species pool in the set of flames was greatly facilitated by using two complementary MBMS techniques. One apparatus employs electron ionization (EI) and the other uses VUV light for single-photon ionization (VUV-PI). The photoionization technique offers a much higher energy resolution than electron ionization and as a consequence, near-threshold photoionization-efficiency measurements provide selective detection of individual isomers. The EI data are recorded with a higher mass resolution than the PI spectra, thus enabling separation of mass overlaps of species with similar ionization energies that may be difficult to distinguish in the photoionization data. The quantitative agreement between the EI- and PI-datasets is good. In addition, the information in the EI- and PI-datasets is complementary, aiding in the assessment of the quality of individual burner profiles. The species profiles are supplemented by flame temperature profiles. The considerable experimental efforts to unambiguously assign intermediate species and to provide reliable quantitative concentrations are thought to be valuable for improving the mechanisms for higher alcohol combustion.}, number={6}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Kasper, T. and Oßwald, P. and Struckmeier, U. and Kohse-Höinghaus, K. and Taatjes, C.A. and Wang, J. and Cool, T.A. and Law, M.E. and Morel, A. and Westmoreland, Phillip and et al.}, year={2009}, month={Jun}, pages={1181–1201} }
 @article{wang_chaos_yang_cool_dryer_kasper_hansen_oßwald_kohse-höinghaus_westmoreland_et al._2009, title={Composition of reaction intermediates for stoichiometric and fuel-rich dimethyl ether flames: flame-sampling mass spectrometry and modeling studies}, volume={11}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/B815988B}, DOI={10.1039/b815988b}, abstractNote={Molecular-beam synchrotron photoionization mass spectrometry and electron-ionization mass spectrometry are used for measurements of species mole fraction profiles for low-pressure premixed dimethyl ether (DME) flames with equivalence ratios ranging from near-stoichiometric conditions (Phi = 0.93) to fuel-rich flames near the limits of flat-flame stability (Phi = 1.86). The results are compared with predictions of a recently modified kinetic model for DME combustion [Zhao et al., Int. J. Chem. Kinet., 2008, 40, 1-18] that has been extensively tested against laminar flame speed measurements, jet-stirred reactor experiments, pyrolysis and oxidation experiments in flow reactors, species measurements for burner-stabilized flames and ignition delay measurements in shock tubes. The present comprehensive measurements of the composition of reaction intermediates over a broad range of equivalence ratios considerably extends the range of the previous experiments used for validation of this model and allows for an accurate determination of contributions of individual reactions to the formation or destruction of any given flame species. The excellent agreement between measurements and predictions found for all major and most intermediate species over the entire range of equivalence ratios provides a uniquely sensitive test of details of the kinetic model. The dependence on equivalence ratio of the characteristic reaction paths in DME flames is examined within the framework of reaction path analyses.}, number={9}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Wang, Juan and Chaos, Marcos and Yang, Bin and Cool, Terrill A. and Dryer, Fred L. and Kasper, Tina and Hansen, Nils and Oßwald, Patrick and Kohse-Höinghaus, Katharina and Westmoreland, Phillip and et al.}, year={2009}, pages={1328} }
 @article{hansen_miller_westmoreland_kasper_kohse-höinghaus_wang_cool_2009, title={Isomer-specific combustion chemistry in allene and propyne flames}, volume={156}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2009.07.014}, DOI={10.1016/j.combustflame.2009.07.014}, abstractNote={A combined experimental and modeling study is performed to clarify the isomer-specific combustion chemistry in flames fueled by the C3H4 isomers allene and propyne. To this end, mole fraction profiles of several flame species in stoichiometric allene (propyne)/O2/Ar flames are analyzed by means of a chemical kinetic model. The premixed flames are stabilized on a flat-flame burner under a reduced pressure of 25 Torr (=33.3 mbar). Quantitative species profiles are determined by flame-sampling molecular-beam mass spectrometry, and the isomer-specific flame compositions are unraveled by employing photoionization with tunable vacuum-ultraviolet synchrotron radiation. The temperature profiles are measured by OH laser-induced fluorescence. Experimental and modeled mole fraction profiles of selected flame species are discussed with respect to the isomer-specific combustion chemistry in both flames. The emphasis is put on main reaction pathways of fuel consumption, of allene and propyne isomerization, and of isomer-specific formation of C6 aromatic species. The present model includes the latest theoretical rate coefficients for reactions on a C3H5 potential [J.A. Miller, J.P. Senosiain, S.J. Klippenstein, Y. Georgievskii, J. Phys. Chem. A 112 (2008) 9429–9438] and for the propargyl recombination reactions [Y. Georgievskii, S.J. Klippenstein, J.A. Miller, Phys. Chem. Chem. Phys. 9 (2007) 4259–4268]. Larger peak mole fractions of propargyl, allyl, and benzene are observed in the allene flame than in the propyne flame. In these flames virtually all of the benzene is formed by the propargyl recombination reaction.}, number={11}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Hansen, Nils and Miller, James A. and Westmoreland, Phillip R. and Kasper, Tina and Kohse-Höinghaus, Katharina and Wang, Juan and Cool, Terrill A.}, year={2009}, month={Nov}, pages={2153–2164} }
 @article{lin_cho_tompsett_westmoreland_huber_2009, title={Kinetics and Mechanism of Cellulose Pyrolysis}, volume={113}, ISSN={1932-7447 1932-7455}, url={http://dx.doi.org/10.1021/jp906702p}, DOI={10.1021/jp906702p}, abstractNote={In this paper we report the kinetics and chemistry of cellulose pyrolysis using both a Pyroprobe reactor and a thermogravimetric analyzer mass spectrometer (TGA-MS). We have identified more than 90% of the products from cellulose pyrolysis in a Pyroprobe reactor with a liquid nitrogen trap. The first step in the cellulose pyrolysis is the depolymerization of solid cellulose to form levoglucosan (LGA; 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol). LGA can undergo dehydration and isomerization reactions to form other anhydrosugars including levoglucosenone (LGO; 6,8-dioxabicyclo[3.2.1]oct-2-en-4-one), 1,4:3,6-dianhydro-β-d-glucopyranose (DGP) and 1,6-anhydro-β-d-glucofuranose (AGF; 2,8-dioxabicyclo[3.2.1]octane-4,6,7-triol). The anhydrosugars can react further to form furans, such as furfural (furan-2-carbaldehyde) and hydroxymethylfurfural (HMF; 5-(hydroxymethyl)furan-2-carbaldehyde) by dehydration reactions or hydroxyacetone (1-hydroxypropan-2-one), glycolaldehyde (2-hydroxyacetaldehyde), and glyceraldehyde ...}, number={46}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Lin, Yu-Chuan and Cho, Joungmo and Tompsett, Geoffrey A. and Westmoreland, Phillip R. and Huber, George W.}, year={2009}, month={Oct}, pages={20097–20107} }
 @article{huynh_zhang_zhang_eddings_sarofim_law_westmoreland_truong_2009, title={Kinetics of enol formation from reaction of OH with propene}, volume={113}, DOI={10.1021/jp808050j}, abstractNote={Kinetics of enol generation from propene has been predicted in an effort to understand the presence of enols in flames. A potential energy surface for reaction of OH with propene was computed by CCSD(T)/cc-pVDZ//B3LYP/cc-pVTZ calculations. Rate constants of different product channels and branching ratios were then calculated using the Master Equation formulation (J. Phys. Chem. A 2006, 110, 10528). Of the two enol products, ethenol is dominant over propenol, and its pathway is also the dominant pathway for the OH + propene addition reactions to form bimolecular products. In the temperature range considered, hydrogen abstraction dominated propene + OH consumption by a branching ratio of more than 90%. Calculated rate constants of enol formation were included in the Utah Surrogate Mechanism to model the enol profile in a cyclohexane premixed flame. The extended model shows consistency with experimental data and gives 5% contribution of ethenol formation from OH + propene reaction, the rest coming from ethene + OH.}, number={13}, journal={Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory}, author={Huynh, L. K. and Zhang, H. R. and Zhang, S. and Eddings, E. and Sarofim, A. and Law, M. E. and Westmoreland, Phillip and Truong, T. N}, year={2009}, pages={3177–3185} }
 @article{westmoreland_2009, title={Professor Jack Benny Howard (1937–2008), Massachusetts Institute of Technology}, volume={156}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/j.combustflame.2008.12.006}, DOI={10.1016/j.combustflame.2008.12.006}, number={3}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Westmoreland, Phillip R.}, year={2009}, month={Mar}, pages={547–548} }
 @article{hansen_cool_westmoreland_kohse-höinghaus_2009, title={Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry}, volume={35}, ISSN={0360-1285}, url={http://dx.doi.org/10.1016/j.pecs.2008.10.001}, DOI={10.1016/j.pecs.2008.10.001}, abstractNote={Flame-sampling molecular-beam mass spectrometry of premixed, laminar, low-pressure flat flames has been demonstrated to be an efficient tool to study combustion chemistry. In this technique, flame gases are sampled through a small opening in a quartz probe, and after formation of a molecular beam, all flame species are separated using mass spectrometry. The present review focuses on critical aspects of the experimental approach including probe sampling effects, different ionization processes, and mass separation procedures. The capability for isomer-resolved flame species measurements, achievable by employing tunable vacuum-ultraviolet radiation for single-photon ionization, has greatly benefited flame-sampling molecular-beam mass spectrometry. This review also offers an overview of recent combustion chemistry studies of flames fueled by hydrocarbons and oxygenates. The identity of a variety of intermediates in hydrocarbon flames, including resonantly stabilized radicals and closed-shell intermediates, is described, thus establishing a more detailed understanding of the fundamentals of molecular-weight growth processes. Finally, molecular-beam mass-spectrometric studies of reaction paths in flames of alcohols, ethers, and esters, which have been performed to support the development and validation of kinetic models for bio-derived alternative fuels, are reviewed.}, number={2}, journal={Progress in Energy and Combustion Science}, publisher={Elsevier BV}, author={Hansen, Nils and Cool, Terrill A. and Westmoreland, Phillip R. and Kohse-Höinghaus, Katharina}, year={2009}, month={Apr}, pages={168–191} }
 @article{lucassen_osswald_struckmeier_kohse-hoeinghaus_kasper_hansen_cool_westmoreland_2009, title={Species identification in a laminar premixed low-pressure flame of morpholine as a model substance for oxygenated nitrogen-containing fuels}, volume={32}, ISSN={["1873-2704"]}, DOI={10.1016/j.proci.2008.06.053}, abstractNote={The combustion chemistry of morpholine (1-oxa-4-aza-cyclohexane) was investigated under laminar, premixed low-pressure conditions. Morpholine, as a heterocyclic secondary amine with numerous industrial applications, was studied as a model fuel which simultaneously contains oxygen and nitrogen heteroatoms. Stable and radical intermediates and products of the combustion process in a slightly fuel-rich Φ = 1.3 (C/O = 0.41) flat premixed morpholine–oxygen–argon flame at 40 mbar (4 kPa) were identified. A detailed fuel destruction scheme is proposed based on combined measurements using two different in situ molecular beam mass spectrometry (MBMS) techniques. The results are discussed with special attention to hydrocarbon, oxygenated and N-containing compounds important in pollutant emission.}, number={Pt.1}, journal={PROCEEDINGS OF THE COMBUSTION INSTITUTE}, author={Lucassen, Arnas and Osswald, Patrick and Struckmeier, Ulf and Kohse-Hoeinghaus, Katharina and Kasper, Tina and Hansen, Nils and Cool, Terrill A. and Westmoreland, Phillip R.}, year={2009}, pages={1269–1276} }
 @inproceedings{westmoreland_2009, title={The prehistory of soot: Small rings from small molecules}, booktitle={Combustion Generated Fine Carbonaceous Particles: Proceedings of an International Workshop }, publisher={KIT Scientific Publishing}, author={Westmoreland, P.R.}, editor={Bockhorn, HenningEditor}, year={2009}, pages={30–47} }
 @misc{taatjes_hansen_osborn_kohse-hoeinghaus_cool_westmoreland_2008, title={"Imaging" combustion chemistry via multiplexed synchrotron-photoionization mass spectrometry}, volume={10}, ISSN={["1463-9084"]}, DOI={10.1039/b713460f}, abstractNote={The combination of multiplexed mass spectrometry with photoionization by tunable-synchrotron radiation has proved to be a powerful tool to investigate elementary reaction kinetics and the chemistry of low-pressure flames. In both of these applications, multiple-mass detection and the ease of tunability of synchrotron radiation make it possible to acquire full sets of data as a function of mass, photon energy, and of the physical dimension of the system, e.g. distance from the burner or time after reaction initiation. The data are in essence an indirect image of the chemistry. The data can be quantitatively correlated and integrated along any of several dimensions to compare to traditional measurements such as time or distance profiles of individual chemical species, but it can also be directly interpreted in image form. This perspective offers an overview of flame chemistry and chemical kinetics measurements that combine tunable photoionization with multiple-mass detection, emphasizing the overall insight that can be gained from multidimensional data on these systems. The low-pressure flame apparatus is capable of providing isomer-resolved mass spectra of stable and radical species as a function of position in the flame. The overall chemical structure of the flames can be readily seen from images of the evolving mass spectrum as distance from the burner increases, with isomer-specific information given in images of the photoionization efficiency. Several flames are compared in this manner, with a focus on identification of global differences in fuel-decomposition and soot-formation pathways. Differences in the chemistry of flames of isomeric fuels can be discerned. The application of multiplexed synchrotron photoionization to elementary reaction kinetics permits identification of time-resolved isomeric composition in reacting systems. The power of this technique is illustrated by the separation of direct and dissociative ionization signals in the reaction of C(2)H(5) with O(2); by the resolution of isomeric products in reactions of the ethynyl (C(2)H) radical; and by preliminary observation of branching to methyl + propargyl products in the self-reaction of vinyl radicals. Finally, prospects for future research using multiplexed photoionization mass spectrometry are explored.}, number={1}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Taatjes, Craig A. and Hansen, Nils and Osborn, David L. and Kohse-Hoeinghaus, Katharina and Cool, Terrill A. and Westmoreland, Phillip R.}, year={2008}, pages={20–34} }
 @article{hansen_klippenstein_westmoreland_kasper_kohse-höinghaus_wang_cool_2008, title={A combined ab initio and photoionization mass spectrometric study of polyynes in fuel-rich flames}, volume={10}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/b711578d}, DOI={10.1039/b711578d}, abstractNote={Polyynic structures in fuel-rich low-pressure flames are observed using VUV photoionization molecular-beam mass spectrometry. High-level ab initio calculations of ionization energies for C2nH2 (n=1-5) and partially hydrogenated CnH4 (n=7-8) polyynes are compared with photoionization efficiency measurements in flames fuelled by allene, propyne, and cyclopentene. C2nH2 (n=1-5) intermediates are unambiguously identified, while HC[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C-CH=C=CH2, HC[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C-CH=CH2 (vinyltriacetylene) and HC[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C-CH[double bond, length as m-dash]CH-C[triple bond, length as m-dash]CH are likely to contribute to the C7H4 and C8H4 signals. Mole fraction profiles as a function of distance from the burner are presented. C7H4 and C8H4 isomers are likely to be formed by reactions of C2H and C4H radicals but other plausible formation pathways are also discussed. Heats of formation and ionization energies of several combustion intermediates have been determined for the first time.}, number={3}, journal={Phys. Chem. Chem. Phys.}, publisher={Royal Society of Chemistry (RSC)}, author={Hansen, N. and Klippenstein, S. J. and Westmoreland, P. R. and Kasper, T. and Kohse-Höinghaus, K. and Wang, J. and Cool, T. A.}, year={2008}, pages={366–374} }
 @article{westmoreland_2008, title={Chemical engineering in the next 25 years}, volume={104}, number={11}, journal={Chemical Engineering Progress }, author={Westmoreland, P. R.}, year={2008}, pages={30–41} }
 @article{pandey_chandekar_tyagi_parmar_tucci_smith_westmoreland_mosurkal_kumar_watterson_2008, title={Design and lipase catalyzed synthesis of 4-methylcoumarin-siloxane hybrid copolymers}, volume={45}, number={11}, journal={Journal of Macromolecular Science, Part A: Pure and Applied Chemistry}, author={Pandey, M. K. and Chandekar, A. and Tyagi, R. and Parmar, V. S. and Tucci, V. B. and Smith, K. D. and Westmoreland, P. R. and Mosurkal, R. and Kumar, J. and Watterson, A. C.}, year={2008}, pages={926–931} }
 @article{wang_struckmeier_yang_cool_osswald_kohse-höinghaus katharina_kasper_hansen_westmoreland_2008, title={Isomer-Specific Influences on the Composition of Reaction Intermediates in Dimethyl Ether/Propene and Ethanol/Propene Flame†}, volume={112}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp8011188}, DOI={10.1021/jp8011188}, abstractNote={This work provides experimental evidence on how the molecular compositions of fuel-rich low-pressure premixed flames are influenced as the oxygenates dimethyl ether (DME) or ethanol are incrementally blended into the propene fuel. Ten different flames with a carbon-to-oxygen ratio of 0.5, ranging from 100% propene (phi = 1.5) to 100% oxygenated fuel (phi = 2.0), are analyzed with flame-sampling molecular-beam mass spectrometry employing electron- or photoionization. Absolute mole fraction profiles for flame species with masses ranging from m/z = 2 (H2) to m/z = 80 (C6H8) are analyzed with particular emphasis on the formation of harmful emissions. Fuel-specific destruction pathways, likely to be initiated by hydrogen abstraction, appear to lead to benzene from propene combustion and to formaldehyde and acetaldehyde through DME and ethanol combustion, respectively. While the concentration of acetaldehyde increases 10-fold as propene is substituted by ethanol, it decreases as propene is replaced with DME. In contrast, the formaldehyde concentration rises only slightly with ethanol replacement but increases markedly with addition of DME. Allyl and propargyl radicals, the dominant precursors for benzene formation, are likely to be produced directly from propene decomposition or via allene and propyne. Benzene formation through propargyl radicals formed via unsaturated C2 intermediates in the decomposition of DME and ethanol is negligibly small. As a consequence, DME and ethanol addition lead to similar reductions of the benzene concentration.}, number={39}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Wang, Juan and Struckmeier, Ulf and Yang, Bin and Cool, Terrill A. and Osswald, Patrick and Kohse-Höinghaus Katharina and Kasper, Tina and Hansen, Nils and Westmoreland, Phillip R.}, year={2008}, month={Oct}, pages={9255–9265} }
 @article{mosurkal_samuelson_smith_westmoreland_parmar_yan_kumar_watterson_2008, title={Nanocomposites of TiO2 and siloxane copolymers as environmentally safe flame-retardant materials}, volume={45}, number={11}, journal={Journal of Macromolecular Science, Part A: Pure and Applied Chemistry}, author={Mosurkal, R. and Samuelson, L. A. and Smith, K. D. and Westmoreland, P. R. and Parmar, V. S. and Yan, F. and Kumar, J. and Watterson, A. C.}, year={2008}, pages={943–947} }
 @article{mosurkal_samuelson_smith_westmoreland_parmar_yan_kumar_watterson_2008, title={Nanocomposites of TiO2and Siloxane Copolymers as Environmentally Safe Flame-Retardant Materials†}, volume={45}, ISSN={1060-1325 1520-5738}, url={http://dx.doi.org/10.1080/10601320802380208}, DOI={10.1080/10601320802380208}, abstractNote={Composites of titanium dioxide (TiO2) nanoparticles and biocatalytically synthesized dimethylsiloxane copolyamides were prepared, and their thermal and flame-retardant properties were investigated. The flammability properties such as heat release capacity and total heat release were measured from microscale cumbustion calorimetry (MCC). The thermal degradation temperatures, char yields, and the heat-release capacities of these nanocomposites were significantly improved over the pure polymers. The heat-release capacities of the siloxane copolymer nanocomposites with 20wt% of TiO2 were found to be 167 and 129 J/g K, which is a 35% less than the pure polymers (260 and 194 J/g K, respectively). The SEM/EDAX surface-analysis studies on nanocomposite films and their char revealed that nanocrystalline-TiO2 plays an important role in forming carbonaceous silicate char on the surface as a protective layer.}, number={11}, journal={Journal of Macromolecular Science, Part A}, publisher={Informa UK Limited}, author={Mosurkal, Ravi and Samuelson, Lynne A. and Smith, Kenneth D. and Westmoreland, Phillip R. and Parmar, Virinder S. and Yan, Fadong and Kumar, Jayant and Watterson, Arthur C.}, year={2008}, month={Sep}, pages={942–946} }
 @article{ranganathan_beaulieu_zilberman_smith_westmoreland_farris_coughlin_emrick_2008, title={Thermal degradation of deoxybenzoin polymers studied by pyrolysis-gas chromatography/mass spectrometry}, volume={93}, ISSN={["1873-2321"]}, DOI={10.1016/j.polymdegradstab.2008.03.021}, abstractNote={The thermal degradation behavior of novel ultra-fire-resistant polymers and copolymers containing deoxybenzoin units in the backbone was studied by pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS). The polymers were synthesized by the polycondensation of 4,4′-bishydroxydeoxybenzoin (BHDB) with isophthaloyl chloride (to give polyarylates), phenylphosphonic dichloride (to give polyphosphonates), and their mixtures (to give poly(arylate-co-phosphonate) copolymers). The thermal decomposition, under nitrogen conditions, of BHDB-polyarylate was characterized by a simultaneous degradation of both the bisphenolic (deoxybenzoin) and isophthalate sub-units, whereas a three-step decomposition phenomenon was observed for the BHDB-polyphosphonate. BHDB-polymers containing phosphonate groups in the backbone did not show any phosphorus-based volatile decomposition products, whereas the corresponding bisphenol A-based polyphosphonates released volatile decomposition products comprised mainly of phosphorus-containing compounds.}, number={6}, journal={POLYMER DEGRADATION AND STABILITY}, author={Ranganathan, T. and Beaulieu, Michael and Zilberman, Joseph and Smith, Kenneth D. and Westmoreland, Phillip R. and Farris, Richard J. and Coughlin, E. Bryan and Emrick, Todd}, year={2008}, month={Jun}, pages={1059–1066} }
 @article{law_westmoreland_cool_wang_hansen_taatjes_kasper_2007, title={Benzene precursors and formation routes in a stoichiometric cyclohexane flame}, volume={31}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2006.07.259}, DOI={10.1016/j.proci.2006.07.259}, abstractNote={Benzene formation was found to be dominated by stepwise radical dehydrogenation of cyclohexane in a stoichiometric flat flame of cyclohexane/O2/32.5% Ar, 30.00 Torr pressure, and 35.0 cm s−1 feed velocity. This route, involving H-abstractions and β-scissions, is in contrast to conventional propargyl routes. Three types of analyses lead to this conclusion: identification of key flame species by mass and ionization energy; measurement and use of mole-fraction profiles in the flat flame; and mechanistic reactive-flow modeling of the flame, interpreted by analyzing the dominant reaction steps giving rise to the prediction. For relevant species, profiles of mole fraction were mapped by molecular-beam mass spectrometry in separate apparatuses with identical burners using electron ionization (UMass Amherst) and synchrotron VUV photoionization (LBNL ALS), respectively. In the latter, recently developed apparatus, ionization energies can be measured with greatly enhanced resolution, yielding improvements in species identification that include precise resolution of hydrocarbon isomers, crucial to the findings of this study.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Law, Matthew E. and Westmoreland, Phillip R. and Cool, Terrill A. and Wang, Juan and Hansen, Nils and Taatjes, Craig A. and Kasper, Tina}, year={2007}, month={Jan}, pages={565–573} }
 @article{hansen_kasper_klippenstein_westmoreland_law_taatjes_kohse-höinghaus_wang_cool_2007, title={Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†}, volume={111}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp0683317}, DOI={10.1021/jp0683317}, abstractNote={A fuel-rich, nonsooting, premixed laminar cyclopentene flame (phi = 2.0) at 37.6 Torr (50 mbar) is investigated by flame-sampling photoionization molecular-beam mass spectrometry utilizing vacuum-ultraviolet synchrotron radiation. Mole fractions as a function of distance from the burner are measured for 49 intermediates with ion masses ranging from 2 (H2) to 106 (C8H10), providing a broad database for flame modeling studies. The isomeric composition is resolved for most species, and the identification of several C4Hx, C7H6, and C7H8 isomers is discussed in detail. The presence of C5H5CCH/C5H4CCH2 and cycloheptatriene is revealed by comparisons between flame-sampled photoionization efficiency data and theoretical simulations, based on calculated ionization energies and Franck-Condon factors. This insight suggests a new potential molecular- weight growth mechanism that is characterized by C5-C7 ring enlargement reactions.}, number={19}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Hansen, N. and Kasper, T. and Klippenstein, S. J. and Westmoreland, P. R. and Law, M. E. and Taatjes, C. A. and Kohse-Höinghaus, K. and Wang, J. and Cool, T. A.}, year={2007}, month={May}, pages={4081–4092} }
 @article{osswald_struckmeier_kasper_kohse-höinghaus_wang_cool_hansen_westmoreland_2007, title={Isomer-Specific Fuel Destruction Pathways in Rich Flames of Methyl Acetate and Ethyl Formate and Consequences for the Combustion Chemistry of Esters†}, volume={111}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp068337w}, DOI={10.1021/jp068337w}, abstractNote={The influences of fuel-specific destruction pathways on flame chemistry are determined for two isomeric ester fuels, methyl acetate, CH3(CO)OCH3, and ethyl formate, H(CO)OC2H5, used as model representatives for biodiesel compounds, and their potential for forming air pollutants is addressed. Measurements are presented of major and intermediate species mole fractions in premixed, laminar flat flames using molecular-beam sampling and isomer-selective VUV-photoionization mass spectrometry. The observed intermediate species concentrations depend crucially on decomposition of the different radicals formed initially from the fuels. The methyl acetate structure leads to preferential formation of formaldehyde, while the ethyl formate isomer favors the production of acetaldehyde. Ethyl formate also yields higher concentrations of the C2 species (C2H2 and C2H4) and C4 species (C4H2 and C4H4). Benzene concentrations, while larger for ethyl formate, are at least an order of magnitude smaller for both flames than seen for simple hydrocarbon fuels (ethylene, ethane, propene, and propane).}, number={19}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Osswald, Patrick and Struckmeier, Ulf and Kasper, Tina and Kohse-Höinghaus, Katharina and Wang, Juan and Cool, Terrill A. and Hansen, Nils and Westmoreland, Phillip R.}, year={2007}, month={May}, pages={4093–4101} }
 @article{hansen_miller_taatjes_wang_cool_law_westmoreland_2007, title={Photoionization mass spectrometric studies and modeling of fuel-rich allene and propyne flames}, volume={31}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2006.07.045}, DOI={10.1016/j.proci.2006.07.045}, abstractNote={Flame-sampling photoionization mass spectrometry is used for measurements of the absolute molar composition of fuel-rich (ϕ = 1.8) low-pressure laminar flames of allene and propyne. The experiment combines molecular-beam mass spectrometry with photoionization by tunable vacuum–ultraviolet synchrotron radiation. This approach provides selective detection of individual isomers and unambiguous identifications of other flame species of near-equal mass by near threshold photoionization efficiency measurements. Mole fraction profiles for more than 30 flame species with ion masses ranging from 2 to 78 are presented. The isomeric composition is resolved for most intermediates, for example, mole fraction profiles are presented for both benzene and the fulvene isomer. The results are compared with predictions based on current kinetic models. The mole fractions of the major species are predicted quite accurately, however, some discrepancies are observed for minor species.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Hansen, Nils and Miller, James A. and Taatjes, Craig A. and Wang, Juan and Cool, Terrill A. and Law, Matthew E. and Westmoreland, Phillip R.}, year={2007}, month={Jan}, pages={1157–1164} }
 @article{cool_wang_hansen_westmoreland_dryer_zhao_kazakov_kasper_kohse-höinghaus_2007, title={Photoionization mass spectrometry and modeling studies of the chemistry of fuel-rich dimethyl ether flames}, volume={31}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2006.08.044}, DOI={10.1016/j.proci.2006.08.044}, abstractNote={Reaction paths are identified for dimethyl ether (DME) combustion using modeling of new data from fuel-rich DME flat flames. A molecular-beam flame-sampling photoionization mass spectrometer, employing VUV synchrotron radiation, is applied to the measurement of mole fractions for 21 flame species in low-pressure premixed fuel-rich (Φ = 1.2, 1.68) DME/oxygen/argon flat flames. This approach is capable of resolving and identifying isomers and other flame species of near equal masses with ionization thresholds that differ by as little as 0.1 eV. The measurements agree well with flame modeling predictions, using a recently revised high-temperature DME kinetic mechanism, which identify reaction paths quite analogous to alkane combustion. They further reveal the presence of ethyl methyl ether, a molecule previously unobserved in flames and not included in present flame models.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Cool, Terrill A. and Wang, Juan and Hansen, Nils and Westmoreland, Phillip R. and Dryer, Fredrick L. and Zhao, Zhenwei and Kazakov, Andrei and Kasper, Tina and Kohse-Höinghaus, Katharina}, year={2007}, month={Jan}, pages={285–293} }
 @article{smith_stoliarov_nyden_westmoreland_2007, title={RMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations}, volume={33}, ISSN={["1029-0435"]}, DOI={10.1080/08927020601156392}, abstractNote={RMDff is a new forcefield that smoothly couples the reactive intersections of potential energy surfaces to model chemical reactions. The method uses switching functions to accomplish a smooth transition from reactant to product atom types. This paper demonstrates and tests RMDff for homolytic scissions. The reaction networks are described by localized events involving only a few atoms, so that the complex mechanisms employed in conventional kinetics modeling are not needed. Unlike quantum chemical calculations, which are feasible only for small molecules, this new valence-bond forcefield can be coupled with Reactive Molecular Dynamics to describe chemical reactions in large domains.}, number={4-5}, journal={MOLECULAR SIMULATION}, author={Smith, K. D. and Stoliarov, S. I. and Nyden, M. R. and Westmoreland, P. R.}, year={2007}, month={Apr}, pages={361–368} }
 @article{kohse-höinghaus_oßwald_struckmeier_kasper_hansen_taatjes_wang_cool_gon_westmoreland_et al._2007, title={The influence of ethanol addition on premixed fuel-rich propene–oxygen–argon flames}, volume={31}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/j.proci.2006.07.007}, DOI={10.1016/j.proci.2006.07.007}, abstractNote={The role of ethanol as a fuel additive was investigated in a fuel-rich, non-sooting (C/O = 0.77) flat premixed propene–oxygen–argon flame at 50 mbar (5 kPa). Mole fractions of stable and radical species were derived using two different in situ molecular beam mass spectrometry (MBMS) set-ups, one located in Bielefeld using electron impact ionization (EI), and the other at the Advanced Light Source (ALS) at Berkeley using vacuum UV photoionization (VUV-PI) with synchrotron radiation. A rich propene flame, previously studied in detail experimentally and with flame model calculations, was chosen as the base flame. Addition of ethanol is believed to reduce the concentrations of benzene and small aromatic compounds, while augmenting the formation of other regulated air toxics such as aldehydes. To study the chemical pathways responsible for these effects, quantitative concentrations of about 35 species were determined from both experiments. This is also the first time that a detailed comparison of quantitative species concentrations from these independent MBMS set-ups is available. Effects of ethanol addition on the species pool are discussed with special attention on benzene precursor chemistry and aldehyde formation.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Kohse-Höinghaus, Katharina and Oßwald, Patrick and Struckmeier, Ulf and Kasper, Tina and Hansen, Nils and Taatjes, Craig A. and Wang, Juan and Cool, Terrill A. and Gon, Saugata and Westmoreland, Phillip and et al.}, year={2007}, month={Jan}, pages={1119–1127} }
 @article{westmoreland_law_cool_wang_mcilroy_taatjes_hansen_2006, title={Analysis of flame structure by molecular-beam mass spectrometry using electron-impact and synchrotron-photon ionization}, volume={42}, ISSN={0010-5082 1573-8345}, url={http://dx.doi.org/10.1007/s10573-006-0100-0}, DOI={10.1007/s10573-006-0100-0}, abstractNote={Molecular-beam mass spectrometry (MBMS) has proven to be a powerful tool for the general analysis of flame structure, providing concentrations of radical and stable species for low-pressure flat flames since the work of Homann and Wagner in the 1960’s. In this paper, we will describe complementary measurements using electron-impact ionization with a high-mass-resolution quadrupole mass spectrometer and vacuum-ultraviolet photoionization in a time-of-flight mass spectrometer. Isomers are resolved that have not been separately detectable before in MBMS studies of flames, including C3H2, C3H4, C4H3, C4H4, C4H5, C6H6, and C2H4O. The qualitative and quantitative results of MBMS have led to advances in modeling and applying flame chemistry.}, number={6}, journal={Combustion, Explosion, and Shock Waves}, publisher={Springer Nature}, author={Westmoreland, Ph. R. and Law, M. E. and Cool, T. A. and Wang, J. and McIlroy, A. and Taatjes, C. A. and Hansen, N.}, year={2006}, month={Nov}, pages={672–677} }
 @article{taatjes_hansen_miller_cool_wang_westmoreland_law_kasper_kohse-höinghaus_2006, title={Combustion Chemistry of Enols:  Possible Ethenol Precursors in Flames†}, volume={110}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp0547313}, DOI={10.1021/jp0547313}, abstractNote={Before the recent discovery that enols are intermediates in many flames, they appeared in no combustion models. Furthermore, little is known about enols' flame chemistry. Enol formation in low-pressure flames takes place in the preheat zone, and its precursors are most likely fuel species or the early products of fuel decomposition. The OH + ethene reaction has been shown to dominate ethenol production in ethene flames although this reaction has appeared insufficient to describe ethenol formation in all hydrocarbon oxidation systems. In this work, the mole fraction profiles of ethenol in several representative low-pressure flames are correlated with those of possible precursor species as a means for judging likely formation pathways in flames. These correlations and modeling suggest that the reaction of OH with ethene is in fact the dominant source of ethenol in many hydrocarbon flames, and that addition-elimination reactions of OH with other alkenes are also likely to be responsible for enol formation in flames. On this basis, enols are predicted to be minor intermediates in most flames and should be most prevalent in olefinic flames where reactions of the fuel with OH can produce enols directly.}, number={9}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Taatjes, Craig A. and Hansen, Nils and Miller, James A. and Cool, Terrill A. and Wang, Juan and Westmoreland, Phillip R. and Law, Matthew E. and Kasper, Tina and Kohse-Höinghaus, Katharina}, year={2006}, month={Mar}, pages={3254–3260} }
 @article{hansen_klippenstein_taatjes_miller_wang_cool_yang_yang_wei_huang_et al._2006, title={Identification and Chemistry of C4H3and C4H5Isomers in Fuel-Rich Flames}, volume={110}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp056769l}, DOI={10.1021/jp056769l}, abstractNote={Quantitative identification of isomers of hydrocarbon radicals in flames is critical to understanding soot formation. Isomers of C4H3 and C4H5 in flames fueled by allene, propyne, cyclopentene, or benzene are identified by comparison of the observed photoionization efficiencies with theoretical simulations based on calculated ionization energies and Franck-Condon factors. The experiments combine molecular-beam mass spectrometry (MBMS) with photoionization by tunable vacuum-ultraviolet synchrotron radiation. The theoretical simulations employ the rovibrational properties obtained with B3LYP/6-311++G(d,p) density functional theory and electronic energies obtained from QCISD(T) ab initio calculations extrapolated to the complete basis set limit. For C4H3, the comparisons reveal the presence of the resonantly stabilized CH2CCCH isomer (i-C4H3). For C4H5, contributions from the CH2CHCCH2 (i-C4H5) and some combination of the CH3CCCH2 and CH3CHCCH isomers are evident. Quantitative concentration estimates for these species are made for allene, cyclopentene, and benzene flames. Because of low Franck-Condon factors, sensitivity to n-isomers of both C4H3 and C4H5 is limited. Adiabatic ionization energies, as obtained from fits of the theoretical predictions to the experimental photoionization efficiency curves, are within the error bars of the QCISD(T) calculations. For i-C4H3 and i-C4H5, these fitted adiabatic ionization energies are (8.06 +/- 0.05) eV and (7.60 +/- 0.05) eV, respectively. The good agreement between the fitted and theoretical ionization thresholds suggests that the corresponding theoretically predicted radical heats of formation (119.1, 76.3, 78.7, and 79.1 kcal/mol at 0 K for i-C4H3, i-C4H5, CH3CCCH2, and CH3CHCCH, respectively) are also quite accurate.}, number={10}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Hansen, Nils and Klippenstein, Stephen J. and Taatjes, Craig A. and Miller, James A. and Wang, Juan and Cool, Terrill A. and Yang, Bin and Yang, Rui and Wei, Lixia and Huang, Chaoqun and et al.}, year={2006}, month={Mar}, pages={3670–3678} }
 @article{hansen_klippenstein_miller_wang_cool_law_westmoreland_kasper_kohse-höinghaus_2006, title={Identification of C5HxIsomers in Fuel-Rich Flames by Photoionization Mass Spectrometry and Electronic Structure Calculations}, volume={110}, ISSN={1089-5639 1520-5215}, url={http://dx.doi.org/10.1021/jp0569685}, DOI={10.1021/jp0569685}, abstractNote={The isomeric composition of C(5)H(x) (x = 2-6, 8) flame species is analyzed for rich flames fueled by allene, propyne, cyclopentene, or benzene. Different isomers are identified by their known ionization energies and/or by comparison of the observed photoionization efficiencies with theoretical simulations based on calculated ionization energies and Franck-Condon factors. The experiments combine flame-sampling molecular-beam mass spectrometry with photoionization by tunable vacuum-UV synchrotron radiation. The theoretical simulations employ the rovibrational properties obtained with B3LYP/6-311++G(d,p) density functional theory and electronic energies obtained from QCISD(T) electronic structure calculations extrapolated to the complete basis set limit. For C(5)H(3), the comparison reveals the presence of both the H(2)CCCCCH (i-C(5)H(3)) and the HCCCHCCH (n-C(5)H(3)) isomer. The simulations also suggest a modest amount of cyclo-CCHCHCCH-, which is consistent with a minor signal for C(5)H(2) that is apparently due to cyclo-CCHCCCH-. For C(5)H(4), contributions from the CH(2)CCCCH(2) (1,2,3,4-pentatetraene), CH(2)CCHCCH, and CH(3)CCCCH (1,3-pentadiyne) isomers are evident, as is some contribution from CHCCH(2)CCH (1,4-pentadiyne) in the cyclopentene and benzene flames. Signal at m/z = 65 originates mainly from the cyclopentadienyl radical. For C(5)H(6), contributions from cyclopentadiene, CH(3)CCCHCH(2), CH(3)CHCHCCH, and CH(2)CHCH(2)CCH are observed. No signal is observed for C(5)H(7) species. Cyclopentene, CH(2)CHCHCHCH(3) (1,3-pentadiene), CH(3)CCCH(2)CH(3) (2-pentyne), and CH(2)CHCH(2)CHCH(2) (1,4-pentadiene) contribute to the signal at m/z = 68. Newly derived ionization energies for i- and n-C(5)H(3) (8.20 +/- 0.05 and 8.31 +/- 0.05 eV, respectively), CH(2)CCHCCH (9.22 +/- 0.05 eV), and CH(2)CHCH(2)CCH (9.95 +/- 0.05 eV) are within the error bars of the QCISD(T) calculations. The combustion chemistry of the observed C(5)H(x) intermediates and the impact on flame chemistry models are discussed.}, number={13}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Hansen, Nils and Klippenstein, Stephen J. and Miller, James A. and Wang, Juan and Cool, Terrill A. and Law, Matthew E. and Westmoreland, Phillip R. and Kasper, Tina and Kohse-Höinghaus, Katharina}, year={2006}, month={Apr}, pages={4376–4388} }
 @article{stoliarov_westmoreland_zhang_lyon_nyden_2006, title={Molecular modeling of the thermal decomposition of polymers}, volume={922}, DOI={10.1021/bk-2006-0922.ch024}, abstractNote={Applications presented in this chapter demonstrate the potential for using quantum chemical methods and molecular simulations to determine the mechanisms and rates of the thermal decomposition of polymers. Our expectationis that these capabilities can be used to predict materials flammability and develop strategies to improve fire resistance. The thermal decompositions of poly(dihydroxybiphenylisophthalamide) and bisphenol C polycarbonate are investigated by performing density-functional calculations of potential energy surfaces of model compounds representing the polymers. Reactive molecular dynamics, a relatively new technique that extends conventional molecular dynamics to modeling chemical reactions, is used to simulate the thermal decomposition of polyisobutylene. The advantages and limitations of both computational approaches are discussed.}, number={Fire and Polymer IV}, journal={ACS Symposium Series}, author={Stoliarov, S. I. and Westmoreland, Phillip and Zhang, H. and Lyon, R. E. and Nyden, M. R.}, year={2006}, pages={306–319} }
 @article{law_gon_westmoreland_cool_wang_hansen_taatjes_2005, title={1,5-Hexadiyne and fulvene presence in premixed allene and propyne flames}, journal={Chemical and Physical Processes in Combustion}, author={Law, M. E. and Gon, S. and Westmoreland, P. R. and Cool, T. A. and Wang, J. and Hansen, N. and Taatjes, C. A.}, year={2005}, pages={4–7} }
 @article{law_carriere_westmoreland_2005, title={Allene addition to a fuel-lean ethylene flat flame}, volume={30}, ISSN={["1873-2704"]}, DOI={10.1016/j.proci.2004.08.239}, abstractNote={Two fuel-lean C2H4/O2/Ar flames, one doped with allene, were analyzed using molecular-beam mass spectrometry (MBMS) and modeled. Flame conditions were ϕ = 0.70 and 56.4% Ar for the undoped flame and ϕ = 0.69, 56.5% Ar and [allene]/[C2H4] = 0.0242 for the doped flame, both at 4.000 kPa (30 Torr) with a 30.6 cm/s burner velocity at 300 K. Modeling and measurements agreed well for the major species, but H, O, and OH were overpredicted. Perturbation effects by allene addition included an increase in propargyl (C3H3) and C6H6 species in both experiments and the model. Modeling suggested that the major C6H6 species is benzene. Measurements done on the Chemical Dynamics Beamline of the Advance Light Source, within Lawrence Berkeley National Laboratory, using photoionization molecular-beam mass spectrometry supported the model predictions by determining that the major C6H6 species is benzene (45%), followed by 1,5-hexadiyne (35%), and fulvene (20%). Using the rate constants of Miller and Klippenstein [J. Phys. Chem. A 107 (39) (2003) 7783], the model predicted C3H3 self-combination reactions to be the major benzene formation route through direct formation as well as through formation of thermal fulvene and linear C6H6, which can then isomerize to benzene. Benzene is destroyed mainly through hydrogen abstraction to form phenyl and through O attack to form phenoxy. A major phenyl destruction path is to benzene. The ultimate destruction of benzene goes through phenyl and phenoxy. Both species undergo CO elimination by O addition to phenyl and decomposition of phenoxy to form cyclopentadienyl, which undergoes further oxidation to form CO, CO2, and H2O.}, number={Pt.1}, journal={PROCEEDINGS OF THE COMBUSTION INSTITUTE}, author={Law, ME and Carriere, T and Westmoreland, PR}, year={2005}, pages={1353–1361} }
 @article{taatjes_hansen_mcilroy_miller_senosiain_klippenstein_qi_sheng_zhang_cool_et al._2005, title={Enols Are Common Intermediates in Hydrocarbon Oxidation}, volume={308}, ISSN={0036-8075 1095-9203}, url={http://dx.doi.org/10.1126/science.1112532}, DOI={10.1126/science.1112532}, abstractNote={Models for chemical mechanisms of hydrocarbon oxidation rely on spectrometric identification of molecular structures in flames. Carbonyl (keto) compounds are well-established combustion intermediates. However, their less-stable enol tautomers, bearing OH groups adjacent to carbon-carbon double bonds, are not included in standard models. We observed substantial quantities of two-, three-, and four-carbon enols by photoionization mass spectrometry of flames burning representative compounds from modern fuel blends. Concentration profiles demonstrate that enol flame chemistry cannot be accounted for purely by keto-enol tautomerization. Currently accepted hydrocarbon oxidation mechanisms will likely require revision to explain the formation and reactivity of these unexpected compounds.}, number={5730}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Taatjes, C.A. and Hansen, N. and McIlroy, A. and Miller, J.A. and Senosiain, J.P. and Klippenstein, S.J. and Qi, F. and Sheng, L. and Zhang, Y. and Cool, T.A. and et al.}, year={2005}, month={Jun}, pages={1887–1889} }
 @misc{ruscic_boggs_burcat_csaszar_demaison_janoschek_martin_morton_rossi_stanton_et al._2005, title={IUPAC critical evaluation of thermochemical properties of selected radicals. Part I}, volume={34}, ISSN={["1529-7845"]}, DOI={10.1063/1.1724828}, abstractNote={This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: CH, CH2(triplet), CH2(singlet), CH3, CH2OH, CH3O, CH3CO, C2H5O, C6H5CH2, OH, and NH2. The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One distinguishing feature of the present evaluation is the systematic utilization of available kinetic, spectroscopic and ion thermochemical data as well as high-level theoretical results.}, number={2}, journal={JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA}, author={Ruscic, B and Boggs, JE and Burcat, A and Csaszar, AG and Demaison, J and Janoschek, R and Martin, JML and Morton, ML and Rossi, MJ and Stanton, JF and et al.}, year={2005}, month={Jun}, pages={573–656} }
 @article{gon_law_westmoreland_cool_wang_hansen_taatjes_kasper_obwald_2005, title={Identification of species and separation of isomers in a premixed fuel-rich cyclohexane flame}, journal={Chemical and Physical Processes in Combustion}, author={Gon, S. and Law, M. E. and Westmoreland, P. R. and Cool, T. A. and Wang, J. and Hansen, N. and Taatjes, C. A. and Kasper, T. and Obwald, P.}, year={2005}, pages={221–224} }
 @article{law_westmoreland_cool_wang_hansen_taatjes_kasper_2005, title={Insights into a premixed stoichiometric cyclohexane flame}, journal={Chemical and Physical Processes in Combustion}, author={Law, M. E. and Westmoreland, P. R. and Cool, T. A. and Wang, J. and Hansen, N. and Taatjes, C. A. and Kasper, T.}, year={2005}, pages={69–99} }
 @article{cool_mcilroy_qi_westmoreland_poisson_peterka_ahmed_2005, title={Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source}, volume={76}, ISSN={["0034-6748"]}, DOI={10.1063/1.2010307}, abstractNote={A flame-sampling molecular-beam photoionization mass spectrometer, recently designed and constructed for use with a synchrotron-radiation light source, provides significant improvements over previous molecular-beam mass spectrometers that have employed either electron-impact ionization or vacuum ultraviolet laser photoionization. These include superior signal-to-noise ratio, soft ionization, and photon energies easily and precisely tunable [E∕ΔE(FWHM)≈250–400] over the 7.8–17-eV range required for quantitative measurements of the concentrations and isomeric compositions of flame species. Mass resolution of the time-of-flight mass spectrometer is m∕Δm=400 and sensitivity reaches ppm levels. The design of the instrument and its advantages for studies of flame chemistry are discussed.}, number={9}, journal={REVIEW OF SCIENTIFIC INSTRUMENTS}, author={Cool, TA and McIlroy, A and Qi, F and Westmoreland, PR and Poisson, L and Peterka, DS and Ahmed, M}, year={2005}, month={Sep} }
 @article{westmoreland_law_gon_cool_wang_mcilroy_taatjes_hansen_qi_kasper_et al._2005, title={Recent advances in flame-sampling molecular-beam mass spectrometry}, journal={Chemical and Physical Processes in Combustion}, author={Westmoreland, P. R. and Law, M. E. and Gon, S. and Cool, T. A. and Wang, J. and McIlroy, A. and Taatjes, C. A. and Hansen, N. and Qi, F. and Kasper, T. and et al.}, year={2005}, pages={205–212} }
 @article{cool_nakajima_taatjes_mcilroy_westmoreland_law_morel_2005, title={Studies of a fuel-rich propane flame with photoionization mass spectrometry}, volume={30}, ISSN={["1873-2704"]}, DOI={10.1016/j.proci.2004.08.103}, abstractNote={Flame-sampling photoionization mass spectrometry, using continuously tunable synchrotron radiation, offers important advantages for studies of flame chemistry. Mole fraction profile measurements for 24 flame species are presented for a fuel-rich low-pressure premixed laminar C3H8/O2/Ar flame. Near-threshold photoionization efficiency measurements provide selective detection of individual isomers and unambiguous identifications of other flame species of near-equal mass. The absolute molar composition of the allene and propyne isomers of C3H4 was determined. Absolute cross-sections for photoionization of C2H2, C2H4, CH3OH, C3H4 (propyne), CH3CHO, (CH3)2CO, and C6H6 were used to determine molecular beam mass discrimination factors valid for ion masses ranging from 26 to 78 amu.}, number={Pt.1}, journal={PROCEEDINGS OF THE COMBUSTION INSTITUTE}, author={Cool, TA and Nakajima, K and Taatjes, CA and McIlroy, A and Westmoreland, PR and Law, ME and Morel, A}, year={2005}, pages={1681–1688} }
 @article{taatjes_klippenstein_hansen_miller_cool_wang_law_westmoreland_2005, title={Synchrotron photoionization measurements of combustion intermediates: Photoionization efficiency and identification of C3H2 isomers}, volume={7}, ISSN={["1463-9084"]}, DOI={10.1039/b417160h}, abstractNote={Photoionization mass spectrometry using tunable vacuum-ultraviolet synchrotron radiation is applied to the study of C3H2 Sampled from a rich cyclopentene flame. The photoionization efficiency has been measured between 8.5 eV and 11.0 eV. Franck-Condon factors for photoionization are calculated from B3LYP/ 6-311++-G(d,p) characterizations of the neutral and cation of the two lowest-energy C3H2 isomers, triplet propargylene (HCCCH, prop-2-ynylidene) and singlet cyclopropenylidene (cyclo-HCCCH). Comparison of the calculated Franck-Condon envelopes with the experimental photoionization efficiency spectrum determines the adiabatic ionization energy of triplet propargylene to be (8.96 +/- 0.04) eV. Ionization energies for cyclopropenylidene, propargylene and propadienylidene (H2CCC) calculated using QCISD(T) with triple-zeta and quadruple-zeta basis sets extrapolated to the infinite basis set limit are in excellent agreement with the present determination of the ionization energy for propargylene and with literature values for cyclopropenylidene and propadienylidene. The results suggest the presence of both propargylene and cyclopropenylidene in the cyclopentene flame and allow reanalysis of electron ionization measurements of C3H2 in other flames. Possible chemical pathways for C3H2 formation in these flames are briefly discussed.}, number={5}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Taatjes, CA and Klippenstein, SJ and Hansen, N and Miller, JA and Cool, TA and Wang, J and Law, ME and Westmoreland, PR}, year={2005}, pages={806–813} }
 @article{nyden_stoliarov_westmoreland_guo_jee_2004, title={Applications of reactive molecular dynamics to the study of the thermal decomposition of polymers and nanoscale structures}, volume={365}, ISSN={["0921-5093"]}, DOI={10.1016/j.msea.2003.09.060}, abstractNote={The application of quantum mechanics and molecular simulation methods can yield new insights into the thermal reactivity of large molecules and nanoscale structures. One example of this approach is reactive molecular dynamics (RMD) as implemented in a computer program, called MD_REACT. This program was developed for simulating thermal decomposition reactions in polymer-based materials. In this investigation, we perform reactive molecular dynamics simulations on the homologous series of vinyl polymers: polyethylene (PE), polypropylene (PP), and poly(isobutylene) (PIB). A general mechanism for the thermal decomposition of vinyl polymers is formulated on the basis of the results of these simulations.}, number={1-2}, journal={MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING}, author={Nyden, MR and Stoliarov, SI and Westmoreland, PR and Guo, ZX and Jee, C}, year={2004}, month={Jan}, pages={114–121} }
 @article{kumar_tyagi_parmar_samuelson_kumar_schoemann_westmoreland_watterson_2004, title={Biocatalytic synthesis of highly flame retardant inorganic-organic hybrid polymers}, volume={16}, ISSN={["1521-4095"]}, DOI={10.1002/adma.200400241}, abstractNote={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}, number={17}, journal={ADVANCED MATERIALS}, author={Kumar, R and Tyagi, R and Parmar, VS and Samuelson, LA and Kumar, J and Schoemann, A and Westmoreland, PR and Watterson, AC}, year={2004}, month={Sep}, pages={1515-+} }
 @article{stoliarov_westmoreland_nyden_forney_2003, title={A reactive molecular dynamics model of thermal decomposition in polymers: 1. Poly(methyl methacrylate)}, volume={44}, ISSN={["0032-3861"]}, DOI={10.1016/s0032-3861(02)00761-9}, abstractNote={The theory and implementation of reactive molecular dynamics (RMD) are presented. The capabilities of RMD and its potential use as a tool for investigating the mechanisms of thermal transformations in materials are demonstrated by presenting results from simulations of the thermal degradation of poly(methyl methacrylate) (PMMA). While it is known that depolymerization must be the major decomposition channel for PMMA, there are unanswered questions about the nature of the initiation reaction and the relative reactivities of the tertiary and primary radicals formed in the degradation process. The results of our RMD simulations, performed directly in the condensed phase, are consistent with available experimental information. They also provide new insights into the mechanism of the thermally induced conversion of this polymer into its constituent monomers.}, number={3}, journal={POLYMER}, author={Stoliarov, SI and Westmoreland, PR and Nyden, MR and Forney, GP}, year={2003}, month={Feb}, pages={883–894} }
 @article{westmoreland_zhang_schoemann_inguilizian_farris_2003, title={Developing fire-safe polymers using milligram-scale test methods}, journal={Chemical and Physical Processes in Combustion}, author={Westmoreland, P. R. and Zhang, H. and Schoemann, A. and Inguilizian, T. and Farris, R. J.}, year={2003}, pages={53–56} }
 @article{malone_westmoreland_doherty_2003, title={In Honor of James M. Douglas}, volume={41}, number={16}, journal={Industrial & Engineering Chemistry Research}, author={Malone, M. F. and Westmoreland, P. R. and Doherty, M. F.}, year={2003}, pages={3731–3734} }
 @article{zhang_farris_westmoreland_2003, title={Low flammability and thermal decomposition behavior of poly(3,3 '-dihydroxybiphenylisophthalamide) and its derivatives}, volume={36}, ISSN={["0024-9297"]}, DOI={10.1021/ma021764x}, abstractNote={The low flammability of poly(3,3‘-dihydroxybiphenylisophthalamide) (PHA) and its halogen, methoxy, phosphinate, or phosphate derivatives was characterized by multiple analytical techniques, emphasizing the thermal decomposition behavior is the basis for the polymer flammability. Pyrolysis gases from these polymers were identified by pyrolysis GC/MS. The residual chars were characterized by elemental analysis. Simultaneous thermal analysis was applied to study the thermal decomposition process, and flammability was measured by a milligram-scale pyrolysis−combustion flow calorimeter (PCFC). It has been found that PHA and its halogen derivatives have extremely low flammability. They all exhibit a two-stage thermal decomposition process, where the first stage corresponds to cyclization into a quasi-poly(benzoxazole) (PBO) structure and the second stage is the random scission of the PBO backbone. However, the methoxy, phosphinate, and phosphate derivatives exhibit very different behaviors in thermal decomposit...}, number={11}, journal={MACROMOLECULES}, author={Zhang, HQ and Farris, RJ and Westmoreland, PR}, year={2003}, month={Jun}, pages={3944–3954} }
 @article{stoliarov_westmoreland_2003, title={Mechanism of the thermal decomposition of bisphenol C polycarbonate: nature of its fire resistance}, volume={44}, ISSN={["1873-2291"]}, DOI={10.1016/s0032-3861(03)00576-7}, abstractNote={Quantum chemical methods have been used to identify reaction pathways of the thermal decomposition of bisphenol C polycarbonate, one of the most fire-resistant polymers known to the scientific community. Despite substantial interest in its unusual high-temperature behavior, the mechanism of its thermal decomposition has been unknown. On the basis of computational results, a mechanism is proposed where the main feature is a shift of Cl atom from the β-styrene position to the adjacent aromatic ring, which leads to crosslinking and cyclization of the polymer. The proposed mechanism is consistent with experimental observations of char, HCl, and CO2 as the main pyrolysis products.}, number={18}, journal={POLYMER}, author={Stoliarov, SI and Westmoreland, PR}, year={2003}, month={Aug}, pages={5469–5475} }
 @article{schoemann_westmoreland_farris_kumar_watterson_samuelson_2003, title={New fire-safe polysiloxane polymers}, number={49}, journal={Chemical and Physical Processes in Combustion}, author={Schoemann, A. and Westmoreland, P. R. and Farris, R. J. and Kumar, R. and Watterson, A. C. and Samuelson, L.}, year={2003}, pages={52} }
 @article{law_morel_westmoreland_cool_taatjes_2003, title={Selective detection of C3H4 and C6H6 isomers in flames}, journal={Chemical and Physical Processes in Combustion}, author={Law, M. E. and Morel, A. and Westmoreland, P. R. and Cool, T. A. and Taatjes, C.}, year={2003}, pages={285–288} }
 @article{morel_law_westmoreland_cool_nakajima_mostefaoui_qi_mcilroy_poisson_peterka_2003, title={Selective detection of isomers using a new photoionization MBMS apparatus}, journal={Chemical and Physical Processes in Combustion}, author={Morel, A. and Law, M. E. and Westmoreland, P. R. and Cool, T. A. and Nakajima, K. and Mostefaoui, T. A. and Qi, F. and McIlroy, A. and Poisson, L. and Peterka, D. S.}, year={2003}, pages={281–284} }
 @article{cool_nakajima_mostefaoui_qi_mcilroy_westmoreland_law_poisson_peterka_ahmed_et al._2003, title={Selective detection of isomers with photoionization mass spectrometry for studies of hydrocarbon flame chemistry}, volume={119}, ISSN={["0021-9606"]}, DOI={10.1063/1.1611173}, abstractNote={We report the first use of synchrotron radiation, continuously tunable from 8 to 15 eV, for flame-sampling photoionization mass spectrometry (PIMS). Synchrotron radiation offers important advantages over the use of pulsed vacuum ultraviolet lasers for PIMS; these include superior signal-to-noise, soft ionization, and access to photon energies outside the limited tuning ranges of current VUV laser sources. Near-threshold photoionization efficiency measurements were used to determine the absolute concentrations of the allene and propyne isomers of C3H4 in low-pressure laminar ethylene–oxygen and benzene–oxygen flames. Similar measurements of the isomeric composition of C2H4O species in a fuel-rich ethylene–oxygen flame revealed the presence of substantial concentrations of ethenol (vinyl alcohol) and acetaldehyde. Ethenol has not been previously detected in hydrocarbon flames. Absolute photoionization cross sections were measured for ethylene, allene, propyne, and acetaldehyde, using propene as a calibration standard. PIE curves are presented for several additional reaction intermediates prominent in hydrocarbon flames.}, number={16}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Cool, T. A. and Nakajima, K. and Mostefaoui, T. A. and Qi, F. and McIlroy, A. and Westmoreland, Phillip and Law, M. E. and Poisson, L. and Peterka, D.S. and Ahmed, M. and et al.}, year={2003}, month={Oct}, pages={8356–8365} }
 @book{westmoreland_kollman_chaka_cummings_morokuma_neurock_stechel_vashishta_2002, place={Amsterdam}, title={Applying Molecular and Materials Modeling: An International Comparative Study}, ISBN={1-4020-0906-2}, url={http://www.wtec.org/loyola/molmodel/mm_final.pdf}, publisher={Kluwer Academic}, author={Westmoreland, P.R. and Kollman, P.A. and Chaka, A.M. and Cummings, P.T. and Morokuma, K. and Neurock, M. and Stechel, E.B. and Vashishta, P.}, year={2002} }
 @article{carriere_westmoreland_kazakov_stein_dryer_2002, title={Modeling ethylene combustion from low to high pressure}, volume={29}, ISSN={1540-7489}, url={http://dx.doi.org/10.1016/s1540-7489(02)80155-9}, DOI={10.1016/s1540-7489(02)80155-9}, abstractNote={With the same reaction set, data have been modeled successfully from two ethylene-oxygen combustion systems at greatly different pressures. New data are from the Princeton flow reactor, a lower temperature (850–950 K) and high-pressure (5–10 atm) data set (=2.5). The second set is for a high-temperature (<2000 K) and low-pressure (20 torr), premixed laminar fuel-rich flame (=1.9) studied by Bhargava and Westmoreland. Several reaction sets were tested, but only the present set demonstrated good agreement in both cases. A key difference between this set and previous ones lies in the modeling of the complex C2H3+O2 reaction. New rate constants were calculated based on recent findings regarding the potential energy surface of the C2H3+O2 system. In the 850–1600 K range that is crucial in these experiments, the product set CH2CHO+O was found to contribute much less than reported in earlier studies, and the HCO+CH2O channel dominated. The present reaction set predicted the species profiles in both cases with reasonable accuracy, allowing us to interpret and compare the reaction pathways over a wide range of conditions. In the low-pressure flame, C2H4 is mainly consumed by abstraction, while in the high-pressure system, abstraction (mainly by OH instead of H) competes with H addition that forms C2H5. In both cases, abstraction forms C2H3 that reacts with O2 to make HCO and CH2O and eventually CO and CO2 However, higher levels of C2H5 and HO2 at the high-pressure, lower temperature flow reactor condition drive distinct pathway differences. The key role of HO2 chemistry is particularly emphasized through the reaction CH2O+HO2. Model comparisons support a lower value of the rate constant for this reaction, consistent with that recommended by Hochgreb and Dryer.}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Carriere, T. and Westmoreland, P.R. and Kazakov, A. and Stein, Y.S. and Dryer, F.L.}, year={2002}, month={Jan}, pages={1257–1266} }
 @article{plichta_brzozowski_zhang_coughlin_westmoreland_farris_2002, title={Synthesis of UV-sensitive and fire-resistant polyarylates}, volume={43}, number={20}, journal={Polymer}, author={Plichta, A. and Brzozowski, Z.K. and Zhang, H. and Coughlin, E.B. and Westmoreland, P.R. and Farris, R.J.}, year={2002}, pages={5463–5472} }
 @article{zhang_westmoreland_farris_coughlin_plichta_brzozowski_2002, title={Thermal decomposition and flammability of fire-resistant, UV/visible-sensitive polyarylates, copolymers and blends}, volume={43}, ISSN={["0032-3861"]}, DOI={10.1016/s0032-3861(02)00427-5}, abstractNote={Thermal decomposition behavior and flammability of three polyarylates based on bisphenol A (BPA), 1,1-dichloro-2,2-bis(4-hydroxy-phenyl)ethylene (BPC II) and 4,4′-dihydroxy-3-ethoxy-benzylidenoacetophenone (Chalcon II), their copolymers and blends were investigated by pyrolysis GC/MS, simultaneous thermal analysis and pyrolysis-combustion flow calorimetry (PCFC). The relationships between flammability and structure/composition of these polymers have also been explored. It is found that BPC II-polyarylate is an extremely fire-resistant thermoplastic that can be used as an efficient flame-retardant agent to be blended with the other polymers. Chalcon II-polyarylate is of interest as a UV/visible-sensitive polymer with a relatively low heat-release rate and a high char yield. PCFC results show that the total heat of combustion of the copolymers or blends changes linearly with the composition, but the change of maximum heat-release rate and char yield depends greatly on the chemical structure of the components.}, number={20}, journal={POLYMER}, author={Zhang, H and Westmoreland, PR and Farris, RJ and Coughlin, EB and Plichta, A and Brzozowski, ZK}, year={2002}, month={Sep}, pages={5463–5472} }
 @book{westmoreland_heffelfinger_2001, place={New York}, series={AIChE Pub.}, title={Applying Molecular Simulation and Computational Chemistry : an AIChE Topical Conference : Reno, Nevada, November 4-9, 2001}, ISBN={0816997594 9780816997596}, publisher={American Institute of Chemical Engineers}, year={2001}, collection={AIChE Pub.} }
 @article{westmoreland_2001, title={Chemistry and life sciences in a new vision of chemical engineering}, volume={35}, number={4}, journal={Chemical Engineering Education}, author={Westmoreland, P.R.}, year={2001}, pages={248–255} }
 @article{westmoreland_inguilizian_rotem_2001, title={Flammability kinetics from TGA/DSC/GCMS, microcalorimetry and computational quantum chemistry}, volume={367-368}, ISSN={0040-6031}, url={http://dx.doi.org/10.1016/s0040-6031(00)00661-4}, DOI={10.1016/s0040-6031(00)00661-4}, abstractNote={Flammability hazards and mechanisms have been analyzed for mg-scale samples of polymers by integrating the use of a new TGA/DSC/GCMS technique, the PCFC microcalorimeter developed by Lyon, and computational quantum chemistry. The first apparatus is based on a Rheometrics STA 1500. Head space immediately above the polymer is sampled through a microprobe and heated transport line into a multiport valve of a Hewlett-Packard 5890 Series II GC with 5972 Mass Selective Detector. The PCFC microcalorimeter is based on continuous analysis of the oxygen required to consume pyrolysis gases. The two apparatus yield complementary data on the rate and composition of gases evolved in pyrolysis, and they are shown here to be in good agreement. Kinetics of decomposition are established from the data and from computed rate constants.}, journal={Thermochimica Acta}, publisher={Elsevier BV}, author={Westmoreland, Phillip R. and Inguilizian, Taline and Rotem, Karin}, year={2001}, month={Mar}, pages={401–405} }
 @book{cummings_westmoreland_carnahan_2001, place={New York}, series={AIChE Symposium Series}, title={Foundations of molecular modeling and simulation :
proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000}, volume={97}, ISBN={0816908397 9780816908394}, publisher={American Institute of Chemical Engineers}, year={2001}, collection={AIChE Symposium Series} }
 @article{law_carriere_westmoreland_2001, title={New insights into fuel-lean ethylene flames}, journal={Chemical and Physical Processes in Combustion}, author={Law, M. E. and Carriere, T. and Westmoreland, P. R.}, year={2001}, pages={194–197} }
 @inproceedings{westmoreland_rotem_2001, place={New York}, series={AIChE Symposium Series}, title={Pericyclic chemistry in polymer thermal decomposition}, booktitle={Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000}, publisher={American Institute of Chemical Engineers}, author={Westmoreland, P.R. and Rotem, K.}, editor={Cummings, P.T. and Westmoreland, P.R. and Carnahan, B.Editors}, year={2001}, pages={127–130}, collection={AIChE Symposium Series} }
 @article{westmoreland_2000, title={Does soot burn?}, journal={Muse}, author={Westmoreland, P.R.}, year={2000}, month={Oct}, pages={6} }
 @inproceedings{westmoreland_bui_graff_vlachos_1999, place={Pennington, NJ}, title={Experimental Gas-Phase Kinetics for Parallel-Plate PECVD}, volume={98-23}, booktitle={Proceedings of the Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis}, publisher={The Electrochemical Society}, author={Westmoreland, P.R. and Bui, P.-A. and Graff, I.B. and Vlachos, D.G.}, editor={Allendorf, M.D. and Zachariah, M.R. and Mountziaris, T.J. and McDaniel, A.H.Editors}, year={1999}, pages={167–178} }
 @article{bui_vlachos_westmoreland_1999, title={On the local stability of multiple solutions and oscillatory dynamics of spatially distributed flames}, volume={117}, ISSN={0010-2180}, url={http://dx.doi.org/10.1016/S0010-2180(98)00097-2}, DOI={10.1016/S0010-2180(98)00097-2}, abstractNote={Abstract A new methodology is developed to study the stability of multiple solutions and the onset of oscillations of distributed flames modeled with detailed chemistry and multicomponent transport. This methodology is applied to premixed hydrogen/air mixtures impinging onto an inert isothermal surface. In particular, the local stability of the extinguished, ignited, partially ignited, and intermediate branches is determined on-the-fly as stationary solutions are computed. Hopf bifurcation points appear only in the fuel-lean and fuel-rich regime, near the edges of a nonextinction regime. Harmonic, relaxation, and complex mode self-sustained oscillations can occur depending on surface temperature, and multistage ignitions are found, varying from three-stage to six-stage ignitions. In the presence of a Hopf bifurcation, it is found that ignition can be oscillatory, and extinction can be oscillatory at an infinite period saddle-loop bifurcation or coincident with a Hopf bifurcation. The implications of such behavior for extinction theory are briefly discussed. It is shown that Hopf bifurcation has a kinetic origin but is affected by the heat of reactions as the composition approaches a thermally nonextinction regime. For strong flames, thermal feedback destroys oscillatory dynamics. Sensitivity analysis of Hopf bifurcation shows that the termination reaction H + O 2 + M → HO 2 + M plays an important role in the birth of oscillatory dynamics and that diffusion of H 2 O is also significant.}, number={1-2}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Bui, P and Vlachos, D and Westmoreland, P}, year={1999}, month={Apr}, pages={307–322} }
 @book{cox_cummings_westmoreland_1998, place={New York, NY}, title={Applying Molecular Modeling and Computational Chemistry}, ISBN={0-8169-9857-4}, journal={AIChE}, publisher={American Institute of Chemical Engineers}, year={1998} }
 @article{linteris_burgess_babushok_zachariah_tsang_westmoreland_1998, title={Inhibition of premixed methane-air flames by fluoroethanes and fluoropropanes}, volume={113}, ISSN={["0010-2180"]}, DOI={10.1016/s0010-2180(97)00216-2}, abstractNote={This paper presents experimental and modeling results for laminar premixed methane–air flames inhibited by the fluoroethanes C2F6, C2HF5, and C2H2F4, and experimental results for the fluoropropanes C3F8 and C3HF7. The modeling results are in good agreement with the measurements with respect to reproducing flame speeds. For the fluoroethanes, calculated flame structures are used to determine the reaction pathways for inhibitor decomposition and the mechanisms of inhibition, as well as to explain the enhanced soot formation observed for the inhibitors C2HF5, C2H2F4, and C3HF7. The agents reduce the burning velocity of rich and stoichiometric flames primarily by raising the effective equivalence ratio and lowering the adiabatic flame temperature. For lean flames, the inhibition is primarily kinetic, since inhibitor reactions help to maintain the final temperature. The peak radical concentrations are reduced beyond that due to the temperature effect through reactions of fluorinated species with radicals.}, number={1-2}, journal={COMBUSTION AND FLAME}, author={Linteris, GT and Burgess, DR and Babushok, V and Zachariah, M and Tsang, W and Westmoreland, P}, year={1998}, month={Apr}, pages={164–180} }
 @article{bhargava_westmoreland_1998, title={MBMS Analysis of a Fuel-Lean Ethylene Flame}, volume={115}, ISSN={["1556-2921"]}, DOI={10.1016/s0010-2180(98)00018-2}, abstractNote={A one-dimensional laminar C2H4/O2/Ar flame was analyzed with a molecular-beam mass spectrometer (MBMS) system. Profiles of concentration, area expansion ratio and temperature were measured for a C2H4/O2/56.9% Ar (φ = 0.75) flame at 4.000 ± 0.001 kPa (30.00 Torr) and 30.0 cm/s burner velocity (at 300K). Full concentration profiles were mapped for 22 stable and radical species, while point measurements were made for seven other species. These mole fraction data are valuable for inference of kinetics and testing of reaction mechanisms. Elemental flux deviations were less than 15% in the flame zone and less than 4% in the post-flame zone supporting the data’s accuracy and reliability. Flux balance calculations were also used to obtain the net rate of destruction for C2H4 and C2H3. New values of the rate constants for C2H4 + H → C2H3 + H2, C2H4 + OH → C2H3 + H2O and C2H3 → C2H2 + H were supported by the agreement between measured rates and the rates predicted from measured temperatures, measured mole fractions, and the new rate constants.}, number={4}, journal={Combustion and Flame}, author={Bhargava, A. and Westmoreland, P.R.}, year={1998}, month={Dec}, pages={456–467} }
 @article{bhargava_westmoreland_1998, title={Measured flame structure and kinetics in a fuel-rich ethylene flame}, volume={113}, ISSN={["0010-2180"]}, DOI={10.1016/s0010-2180(97)00208-3}, abstractNote={Molecular-beam mass spectrometry (MBMS) has been used to map the structure of a fuel-rich C2H4/O2 flame and infer new C2H4 and C2H3 kinetics. Axial profiles of concentration, area expansion ratio, and temperature were measured for a C2H4/O2/50% Ar (φ = 1.90) flame at 2.667 ± 0.001 kPa (20 Torr) and 62.5 cm/s burner velocity (300 K). Full concentration profiles were mapped for 42 radical and stable species. Elemental flux balances were within 12%, supporting the data’s accuracy and validity. Species flux-balance calculations were used to obtain net rates of reaction for the species. Rate constants were determined for H-abstraction from C2H4 by H at 1850–2150 K, and their agreement with theory and previous lower-temperature data leads to recommendation of the ab initio/BAC-MP4 result: C2H4 + H = C2H3 + H2 k = 4.49 × 107 × T2.12 exp (−13,366/RT) in cm, mol, s, cal, K units. Data for abstraction by OH, combined with literature data, give: C2H4 + OH = C2H3 + H2O k = (5.53 ± 0.14) × 105 × T (2.310 ± 0.004) exp [−(2900 ± 60)/RT] for temperatures between 1400 and 1800 K. Rate constants for vinyl decomposition reaction C2H3 = C2H2 + H were analyzed, supporting the recent recommendations of Knyazev and Slagle [41].}, number={3}, journal={COMBUSTION AND FLAME}, author={Bhargava, A and Westmoreland, PR}, year={1998}, month={May}, pages={333–347} }
 @article{bhargava_westmoreland_1997, title={C2H4 + H and C2H4 + OH chemistry measured in laminar, premixed flat flames}, journal={Chemical and Physical Processes in Combustion}, author={Bhargava, A. and Westmoreland, P. R.}, year={1997}, pages={201–204} }
 @article{bui_vlachos_westmoreland_1997, title={Catalytic ignition of methane/oxygen mixtures over platinum surfaces: comparison of detailed simulations and experiments}, volume={385}, ISSN={["1879-2758"]}, DOI={10.1016/s0039-6028(97)00438-x}, abstractNote={The surface ignition of methane/oxygen/nitrogen mixtures over a platinum foil is modeled at atmospheric pressure with a revised detailed surface kinetics mechanism including 20 surface reactions and seven surface species, detailed gas-phase kinetics and simplified multicomponent transport. Simulation results are compared to experimental data from the literature and very good agreement is found. Sensitivity analysis shows that the dissociative adsorption of molecular oxygen and the decomposition of methane are the most important steps in affecting the catalyst ignition. Comparison with experiments and sensitivity analysis indicate that methane adsorption is activated, and contrary to previous suggestions, partial equilibrium in adsorption/desorption steps breaks down. In addition, prior to ignition the adsorption of reactants is competitive and combustion products are favored as compared to syngas. Finally, results are compared to hydrogen/air mixtures.}, number={2-3}, journal={SURFACE SCIENCE}, author={Bui, PA and Vlachos, DG and Westmoreland, PR}, year={1997}, month={Aug}, pages={L1029–L1034} }
 @article{bui_wilder_vlachos_westmoreland_1997, title={Hierarchical reduced models for catalytic combustion: H-2/air mixtures near platinum surfaces}, volume={129}, ISSN={["0010-2202"]}, DOI={10.1080/00102209708935728}, abstractNote={Abstract The catalytic ignition and gas-phase ignition of H2 in air over platinum are studied in a stagnation-point flow geometry using various gas-phase reaction mechanisms, surface reaction mechanisms, and transport models. Systematically reduced models are developed using a new methodology based on reaction path analysis at turning points along two-parameter bifurcation diagrams. The different reduced models, including algebraic ignition criteria, quantitatively reproduce the catalytic and gas-phase ignition temperatures of the full, spatially distributed model governed by a few thousand equations. Caution is needed in applying reduced mechanisms developed for homogeneous combustion to catalytic combustion. For example, it is found that a reduced gas-phase reaction mechanism, derived for homogeneous combustion alone, must be augmented by H2O2 chemistry for the homogeneous-heterogeneous problem. It is also shown that the rate-limiting surface-reaction step changes with conditions, and common assumptions...}, number={1-6}, journal={COMBUSTION SCIENCE AND TECHNOLOGY}, author={Bui, PA and Wilder, EA and Vlachos, DG and Westmoreland, PR}, year={1997}, pages={243–275} }
 @inbook{westmoreland_1997, title={Key Acetaldehyde and C2H3O Kinetics by Ab Initio Calculations}, booktitle={Modelling of Chemical Reaction Systems}, publisher={Interdisziplinäres Zentrum für Wissenschaftliches Rechnen,  Ruprecht-Karls-Universität Heidelberg}, author={Westmoreland, P.R.}, editor={Warnatz, J. and Behrendt, F.Editors}, year={1997}, pages={35–1 to 35–8} }
 @inbook{burgess_zachariah_tsang_westmoreland_1997, title={Key Species and Important Reactions in Fluorinated Hydrocarbon Flame Chemistry}, ISBN={0841233276 0841215448}, ISSN={1947-5918}, url={http://dx.doi.org/10.1021/bk-1995-0611.ch025}, DOI={10.1021/bk-1995-0611.ch025}, abstractNote={A comprehensive chemical mechanism consisting of elementary reactions was developed to describe the destruction of fluorinated hydrocarbons and their influence on flame chemistry. This paper discusses the key species and important reactions in fluorocarbon chemistry. Emphasis is placed on identifying those species and reactions with uncertain thermochemical and rate data that impact decomposition pathways and flame chemistry. Existing fluorinated hydrocarbon thermochemical and kinetic date were utilized when available. These data were supplemented through application of empirical, QRRK/RRKM, and ab initio methods, since much of the data necessary to complete the reaction set does not exist or is uncertain. Plug flow simulations were used to refine the reaction set and premixed flame simulations were used to predict the effectiveness of added fluorocarbon agents on flame suppression. The mechanism briefly outlined here should be considered only a framework for future model development, rather than a finished product. Future refinements will require experimental validation by high temperature flow reactor, premixed flame, and diffusion flame measurements, as well as measurements of important, yet currently uncertain, rate constants.}, booktitle={ACS Symposium Series}, publisher={American Chemical Society}, author={Burgess, D. R. F., Jr. and Zachariah, M. R. and Tsang, Wing and Westmoreland, P. R.}, year={1997}, month={May}, pages={322–340} }
 @article{bui_vlachos_westmoreland_1997, title={Modeling ignition of catalytic reactors with detailed surface kinetics and transport: Oxidation of H-2/air mixtures over platinum surfaces}, volume={36}, ISSN={["0888-5885"]}, DOI={10.1021/ie960577i}, abstractNote={The catalytic ignition of H2/air mixtures over platinum is modeled using a stagnation-point flow model with detailed gas-phase, surface kinetics and transport using an arc-length continuation technique. Self-inhibition of the catalytic ignition of H2/air mixtures is observed in agreement with experiments. For compositions between ∼0.3 and ∼15% H2 in air at atmospheric pressure, hysteresis is created by site competition, while for mixtures with more than ∼15% H2 in air, thermal feedback is a prerequisite. It is found that the system shifts from a kinetics-limited regime on the extinguished branch to a transport-limited regime on the ignited branch. However, near ignition, the system tends toward a transport- and kinetics-limited regime. Sensitivity analysis on the reaction preexponentials shows that the competitive dissociative adsorption of H2 and O2 and the desorption of H* most affect the catalytic ignition temperature. Reaction path analysis reveals a change in dominant surface reaction paths as a func...}, number={7}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, author={Bui, PA and Vlachos, DG and Westmoreland, PR}, year={1997}, month={Jul}, pages={2558–2567} }
 @article{bui_vlachos_westmoreland_1997, title={Self-sustained oscillations in distributed flames modeled with detailed chemistry}, journal={Chemical and Physical Processes in Combustion}, author={Bui, P.-A. and Vlachos, D. G. and Westmoreland, P. R.}, year={1997}, pages={337–340} }
 @inbook{zachariah_westmoreland_burgess_tsang_melius_1997, title={Theoretical Prediction of Thermochemical and Kinetic Properties of Fluorocarbons}, ISBN={0841233276 0841215448}, ISSN={1947-5918}, url={http://dx.doi.org/10.1021/bk-1995-0611.ch027}, DOI={10.1021/bk-1995-0611.ch027}, abstractNote={An ab-initio quantum chemistry procedure has been applied to the development of a database for thermochemistry and kinetics of C/H/F/O species. This information has been used to construct a chemical kinetic mechanism for the prediction of the behavior of fluorocarbons as flame suppressants. Bond-additivity corrected (BAC) Mollet-Plesset many-body perturbation theory (MP4) calculations have been performed to obtain a large body of thermochemical data on both closed-and-open shell fluorocarbon species. In addition, data on transition state structures for reactions have also been generated and rate constants based on RRKM analysis have been derived. Comparisons between theory and experiment for both thermochemistry and kinetics show excellent agreement. Calculated bond dissociation energies have been correlated to Mulliken charge distribution and have been used to understand bond energy trends in terms of electrostatic effects and molecular conformation.}, booktitle={ACS Symposium Series}, publisher={American Chemical Society}, author={Zachariah, M. R. and Westmoreland, P. R. and Burgess, D. R. F., Jr. and Tsang, Wing and Melius, C. F.}, year={1997}, month={May}, pages={358–373} }
 @article{zachariah_westmoreland_burgess_tsang_melius_1996, title={BAC-MP4 predictions of thermochemical data for C-1 and C-2 stable and radical hydrofluorocarbons and oxidized hydrofluorocarbons}, volume={100}, ISSN={["0022-3654"]}, DOI={10.1021/jp952467f}, abstractNote={An ab initio bond additivity corrected quantum chemistry procedure has been applied to the development of a data base for thermochemistry of C/H/F/O species. This information has been used to construct a chemical kinetic mechanism for the prediction of the behavior of fluorocarbons as flame suppressants, with clear applications to plasma and atmospheric chemistry as well. Bond additivity corrected (BAC) Moller-Plesset fourth-order perturbation theory (MP4) calculations have been performed to obtain a large body of thermochemical data on about 100 closed and open shelled fluorocarbon species. For about 70 of these species, literature values for enthalpies of formation were available for comparison to the calculated values. The average difference between the calculated and literature values was about 9 kJ/mol. The results indicate that the BAC-MP4 procedure can provide energies that are comparable in accuracy to most experimentally derived values, at lower computational costs relative to other more computationally expensive ab initio molecular orbital methods. This work provides a substantial data base of thermochemical data for fluorinated hydrocarbons constructed in a self-consistent manner. 41 refs., 2 figs., 10 tabs.}, number={21}, journal={JOURNAL OF PHYSICAL CHEMISTRY}, author={Zachariah, M. R. and Westmoreland, Phillip and Burgess, D. R. F. and Tsang, W. and Melius, C. F.}, year={1996}, month={May}, pages={8737–8747} }
 @article{bui_vlachos_westmoreland_1996, title={Homogeneous ignition of hydrogen-air mixtures over platinum}, volume={26}, ISSN={0082-0784}, url={http://dx.doi.org/10.1016/s0082-0784(96)80402-4}, DOI={10.1016/s0082-0784(96)80402-4}, abstractNote={The homogeneous ignition of hydrogen-air mixtures over platinum is studied at atmospheric pressure using a stagnation-point flow model with detailed gas-phase kinetics, surface kinetics, and transport phenomena. The momentum, energy, and mass balances are discretized using a second-order finite difference scheme. The obtained set of algebraic equations is then solved using Newton's method. An are-length continuation is employed to determine ignitions and to perform parametric studies. Inhibition of the homogeneous ignition caused by the catalyst is observed in agreement with published experiments. A local maximum in the homogeneous ignition temperature is found at the surface stoichiometric point at ∼15% H2 in air, a composition determined by surface reactions and multicomponent transport effects. The gasphase inhibition is induced mainly by product formation through the termination reaction H+O2+M→HO2+M and by depletion of the fuel below ∼15% H2 in air or of the oxidant above ∼15% H2 in air. Sensitivity analysis shows that desorption of radicals has a minor effect on gas-phase ignition of H2 in air. On the other hand, the dissociative adsorption of O2 through O2+2°→2O°, (° denotes adsorbed species or an adsorption site) has a strong influence on the homogeneous ignition temperature. Reaction path analysis reveals a change in the major surface reaction path for formation of H2O° from 2OH°→H2O°+O° when H2 in air is less than ∼15% to OH°+H°→H2O°+° when this composition is greater than ∼15%. Implications for homogeneous ignition of hydrocarbons near catalysts are also discussed.}, number={1}, journal={Symposium (International) on Combustion}, publisher={Elsevier BV}, author={Bui, P.-A. and Vlachos, D.G. and Westmoreland, P.R.}, year={1996}, month={Jan}, pages={1763–1770} }
 @article{oulundsen_westmoreland_1996, title={Initial measurements from reacting flows of hydrocarbons with chlorine}, journal={Chemical and Physical Processes in Combustion}, author={Oulundsen, G. E. and Westmoreland, P. R.}, year={1996}, pages={345–348} }
 @article{bhargava_westmoreland_1996, title={MBMS analysis of a fuel-lean ethylene flame}, journal={Chemical and Physical Processes in Combustion}, author={Bhargava, A. and Westmoreland, P. R.}, year={1996}, pages={421–424} }
 @article{thomas_bhargava_westmoreland_lindstedt_skevis_1996, title={Propene Oxidation Chemistry in Laminar Premixed Flames}, volume={105}, number={9}, journal={Bulletin des Sociétés Chimiques Belges}, author={Thomas, S.D. and Bhargava, A. and Westmoreland, P.R. and Lindstedt, R.P. and Skevis, G.}, year={1996}, pages={501–512} }
 @article{c1 fluoro- and hydrofluorocarbon effects on the extinction characteristics of methane vs. air counterflow diffusion flames_1995, journal={Chemical and Physical Processes in Combustion}, year={1995}, pages={447–450} }
 @article{westmoreland_cox_1995, title={Computational Chemistry and Its Industrial Applications}, volume={12}, journal={I&EC Research}, author={Westmoreland, P.R. and Cox, K.R.}, year={1995}, pages={4149} }
 @article{bui_vlachos_westmoreland_1995, title={Inhibition of homogeneous ignition by a catalytic surface}, journal={Chemical and Physical Processes in Combustion}, author={Bui, P. A. and Vlachos, D. G. and Westmoreland, P. R.}, year={1995}, pages={14–150} }
 @article{westmoreland_cox_1995, title={SYMPOSIUM ON COMPUTATIONAL CHEMISTRY AND ITS INDUSTRIAL APPLICATIONS}, volume={34}, ISSN={["0888-5885"]}, DOI={10.1021/ie00039a600}, number={12}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, author={WESTMORELAND, PR and COX, KR}, year={1995}, month={Dec}, pages={4149–4149} }
 @article{zachariah_tsang_westmoreland_burgess_1995, title={THEORETICAL PREDICTION OF THE THERMOCHEMISTRY AND KINETICS OF REACTIONS OF CF2O WITH HYDROGEN-ATOM AND WATER}, volume={99}, ISSN={["0022-3654"]}, DOI={10.1021/j100033a023}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical Prediction of the Thermochemistry and Kinetics of Reactions of CF2O with Hydrogen Atom and WaterM. R. Zachariah, W. Tsang, P. R. Westmoreland, and D. R. F. Burgess Jr.Cite this: J. Phys. Chem. 1995, 99, 33, 12512–12519Publication Date (Print):August 1, 1995Publication History Published online1 May 2002Published inissue 1 August 1995https://doi.org/10.1021/j100033a023RIGHTS & PERMISSIONSArticle Views120Altmetric-Citations22LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (765 KB) Get e-Alerts}, number={33}, journal={JOURNAL OF PHYSICAL CHEMISTRY}, author={ZACHARIAH, MR and TSANG, W and WESTMORELAND, PR and BURGESS, DRF}, year={1995}, month={Aug}, pages={12512–12519} }
 @misc{burgess_zachariah_tsang_westmoreland_1995, title={Thermochemical and chemical kinetic data for fluorinated hydrocarbons}, volume={21}, ISSN={["1873-216X"]}, DOI={10.1016/0360-1285(95)00009-7}, abstractNote={A comprehensive, detailed chemical kinetic mechanism was developed and is presented for C1 and C2 fluorinated hydrocarbon destruction and flame suppression. Existing fluorinated hydrocarbon thermochemistry and kinetics were compiled from the literature and evaluated. For species where no or incomplete thermochemistry was available, these data were calculated through application of ab initio molecular orbital theory. Group additivity values were determined consistent with experimental and ab initio data. For reactions where no or limited kinetics were available, these data were estimated by analogy to hydrocarbon reactions, by using empirical relationships from other fluorinated hydrocarbon reactions, by ab initio transition state calculations, and by application of RRKM and QRRK methods. The chemistry was modeled considering different transport conditions (plug flow, premixed flame, opposed flow diffusion flame) and using different fuels (methane, ethylene), equivalence ratios, agents (fluoromethanes, fluoroethanes) and agent concentrations. This report provides a compilation and analysis of the thermochemical and chemical kinetic data used in this work.}, number={6}, journal={PROGRESS IN ENERGY AND COMBUSTION SCIENCE}, author={Burgess, DR and Zachariah, MR and Tsang, W and Westmoreland, PR}, year={1995}, pages={453–529} }
 @book{burgess_zachariah_tsang_westmoreland_1995, title={Thermochemical and chemical kinetic data for fluorinated hydrocarbons}, DOI={10.6028/nist.tn.1412}, number={141214121412}, institution={National Institute of Standards and Technology}, author={Burgess, D.R.F., Jr. and Zachariah, M.R. and Tsang, W. and Westmoreland, P.R.}, year={1995} }
 @article{peterson_westmoreland_1995, title={Time-dependent solutions of the master equation for chemically activated reactions.}, journal={Chemical and Physical Processes in Combustion}, author={Peterson, J. W. and Westmoreland, P. R.}, year={1995}, pages={107–110} }
 @article{westmoreland_1994, title={Book Review of "Gas cleaning for advanced coal-based power generation"}, volume={8}, journal={Energy and Fuels}, author={Westmoreland, P.R.}, year={1994}, pages={1528} }
 @inbook{graff_pugliese_westmoreland_1994, place={Pittsburgh}, title={Concentrations in PECVD of Diamondlike Carbon Using Molecular-Beam Mass Spectrometry}, volume={334}, booktitle={Gas-Phase and Surface Chemistry in Electronic Materials Processing }, publisher={Materials Research Society}, author={Graff, I.B. and Pugliese, R.A., Jr. and Westmoreland, P.R.}, editor={Mountziaris, T.J. and Westmoreland, P.R. and Paz-Pujalt, G. and Smith, F.T.J.Editors}, year={1994}, pages={129–134} }
 @inbook{nyden_linteris_burgess_westmoreland_tsang_zachariah_1994, place={Gaithersburg, MD}, series={National Institute of Standards and Technology Special Publication}, title={Flame Inhibition Chemistry and the Search for Additional Fire Fighting Chemicals}, booktitle={Evaluation of Alternative In-Flight Fire Suppressants for Full-Scale Testing in Simulated Aircraft Engine Nacelles and Dry Bays}, publisher={National Institute of Standards and Technology}, author={Nyden, M.R. and Linteris, G.T. and Burgess, D.R.F., Jr. and Westmoreland, P.R. and Tsang, W. and Zachariah, M.R.}, editor={Grosshandler, W.L. and Gann, R.G. and Pitts, W.M.Editors}, year={1994}, pages={467–641}, collection={National Institute of Standards and Technology Special Publication} }
 @article{westmoreland_burgess_zachariah_tsang_1994, title={Fluoromethane chemistry and its role in flame suppression}, volume={25}, ISSN={0082-0784}, url={http://dx.doi.org/10.1016/s0082-0784(06)80795-2}, DOI={10.1016/s0082-0784(06)80795-2}, abstractNote={A detailed reaction set is composed for fluoromethanes in flames, and the competing roles of suppression chemistry, oxidation chemistry, and heat capacity are analyzed. The set is constructed using (1) thermochemistry from the literature, from group additivity, and from BAC-MP4 ab initio-based calculations and (2) kinetics from the literature, from simple analogies, from thermochemical kinetics, from BAC-MP4 transition-state calculations, and from Quantum-RRK and RRKM/Master Equation calculations. Structures of freely propagating laminar flames are then predicted and analyzed. A 6.4% CH4/air flame(equivalence ratio 0.65) is the base case with dopant CF4, CHF3, CH2F2, or CH4 to make up 1 ppm to 2 mol% of the feed. CF4, which proves to be inert, slows the adiabatic flame speed and reduces the adiabatic flame temperature by dilution and its heat capacity. CHF3 causes chemical suppression effects, slowing adiabatic flame speed below that with CF4, despite increasing adiabatic flame temperature. Adding CH2F2, CH3F, or CH4 increases both flame speed and temperature. The chemical cause is competition between chain termination, primarily by chemically activated HFelimination, and chain propagation by normal oxidation pathways. Like methane, fluoromethane flame chemistry is dominated by abstraction and by chemically activated reactions. However, abstraction of H is greatly favored over abstraction of F, due to the higher bond strength of C−F, and chemically activated species containing H and F can rapidly eliminate HF. Thus, OH+CH3→CH3OHo slowly forms CH3OH by third-body stabilization, but OH+CF3→CF3OHo goes rapidly to CF2O+HF. Slow destruction of CF2O formed by this reaction and by CF3+O helps suppress the CHF3-doped flame, but CH2F2 and CH3F are accelerants because they are oxidized easily.}, number={1}, journal={Symposium (International) on Combustion}, publisher={Elsevier BV}, author={Westmoreland, Phillip R. and Burgess, Donald R.F., Jr. and Zachariah, Michael R. and Tsang, Wing}, year={1994}, month={Jan}, pages={1505–1511} }
 @book{mountziaris_paz-pujalt_smith_westmoreland_1994, place={Pittsburgh}, title={Gas-Phase and Surface Chemistry in Electronic Materials Processing}, ISBN={1-55899-233-2}, publisher={Materials Research Society}, year={1994} }
 @book{tsang_zachariah_westmoreland_1994, place={Gaithersburg MD}, title={Industrial Applications of Computational Chemistry}, number={NISTIR-5450}, institution={National Institute of Standards and Technology}, author={Tsang, W. and Zachariah, M.R. and Westmoreland, P.R.}, year={1994} }
 @article{westmoreland_hennessey_1994, title={On the kinetics of vinyl + O2}, journal={Chemical and Physical Processes in Combustion}, author={Westmoreland, P. R. and Hennessey, D. J.}, year={1994}, pages={425–428} }
 @article{westmoreland_1994, title={Reduced Kinetic Mechanisms for applications in combustion systems by N. Peters and B. Rogg}, volume={40}, DOI={10.1002/aic.690401122}, abstractNote={AIChE JournalVolume 40, Issue 11 p. 1926-1927 Book Review Reduced kinetic mechanisms for applications in combustion systems. Edited by N. Peters and B. Rogg, Spring-Verlag, New York, Lecture Notes in Physics, Monograph 15, 1993, 360 pp. Phillip R. Westmoreland, Phillip R. Westmoreland Dept. fo Chemical Engineering, University of Massachusetts at Amherst, Amherst, MA 01003Search for more papers by this author Phillip R. Westmoreland, Phillip R. Westmoreland Dept. fo Chemical Engineering, University of Massachusetts at Amherst, Amherst, MA 01003Search for more papers by this author First published: November 1994 https://doi.org/10.1002/aic.690401122AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat No abstract is available for this article. Volume40, Issue11November 1994Pages 1926-1927 RelatedInformation}, number={11}, journal={AIChE Journal}, author={Westmoreland, Phillip}, year={1994}, pages={1926–1927} }
 @article{westmoreland_1993, edition={2nd}, title={Elements of Chemical Reaction Engineering}, volume={27}, journal={Chemical Engineering Education}, author={Westmoreland, P.R.}, year={1993}, pages={161, 166–167} }
 @article{michaud_westmoreland_feitelberg_1992, title={Chemical mechanisms of NOx formation for gas turbine conditions}, volume={24}, ISSN={0082-0784}, url={http://dx.doi.org/10.1016/s0082-0784(06)80105-0}, DOI={10.1016/s0082-0784(06)80105-0}, abstractNote={Crucial reactions for NOx and CO were identified, expressions for their kinetics were improved using theoretical predictions, and the improved mechanism was exploited by probing a data set from high-pressure turbulent combustion with a two-reactor model. Reaction-path analysis and linear sensitivity analysis were combined to identify the reactions that were most important in determining NOx and CO concentrations in lean (=0.6), premixed, laminar methane/air flames ranging in pressure from 1 to 40 atm. These reactions were then analyzed using. Quantum-RRK techniques and literature data. Revised rate constants and additional reactions were proposed. Analysis revealed that thermal or Zeldovich formation of NO from N2+O apparently proceeds via the electronically excited O1D) state, not by direct reaction with ground-state O(3P). The chemical mechanism was used to model NOx measurements taken from the burned-gas zone of lean, premixed, turbulent, 5 to 10 atm methane and ethane flames stabilized on a perforated plate. The flow field of the turbulent flames was modeled as a perfectly stirred reactor (PSR) and a plug flow reactor (PFR) in series so that the complex chemistry could be included. Agreement between the model and the data was good, indicating that the PSR/PFR approximation is valid for predicting NOx from lean, premixed flames. The nitrous oxide (N2O) pathway was shown to be the dominant route to NOx formation at lower temperatures (more fuel-lean), with thermal NOx becoming more important at higher temperatures (closer to stoichiometric). The contribution of prompt NOx to the total NOx formed was found to be relatively small under fuel-lean conditions, although it becomes the dominant route to NOx under fuel-rich conditions.}, number={1}, journal={Symposium (International) on Combustion}, publisher={Elsevier BV}, author={Michaud, Melissa G. and Westmoreland, Phillip R. and Feitelberg, Alan S.}, year={1992}, month={Jan}, pages={879–887} }
 @book{westmoreland_senkan_sarofim_semerjian_1992, title={Special Issue: Combustion and Incineration in Chemical Engineering}, volume={82}, number={1-6}, journal={Combustion Science and Technology}, year={1992} }
 @article{westmoreland_1992, title={THERMOCHEMISTRY AND KINETICS OF C2H3+O2 REACTIONS}, volume={82}, ISSN={["0010-2202"]}, DOI={10.1080/00102209208951817}, abstractNote={Abstract Kinetics and products are predicted for reactions of C2H3 + 02 by using a new Q-formalism of Bimolecular Quantum-RRK. theory. Association forms a chemically activated adduct, ( C2H3OO), which may isomerize one or more times to other hot isomers before decomposing or being stabilized. At low temperatures and pressures, HCO + H2CO are predicted to be formed without thermal intermediates, as observed by Gutman and co-workers. At atmospheric pressure, however, collisional stabilization of C2H3OO and its subsequent thermal reactions can be important. Glyoxal + H and C2H2 + HO, are predicted to be the next most important products of C2H3 + 02 association. All of these rate constants decrease significantly at high temperatures where ( C2H3 OO)* reverts to reactants preferentially. Above 1500 K, Ihe dominant products could be C2H2 + H02 formed directly by pressure-dependent H-atom transfer.}, number={1-6}, journal={COMBUSTION SCIENCE AND TECHNOLOGY}, author={WESTMORELAND, PR}, year={1992}, pages={151–168} }
 @article{communal_westmoreland_1990, title={Predicted kinetics for silylene + oxygen: association with multiple isomerization}, journal={Chemical and Physical Processes in Combustion}, author={Communal, F. and Westmoreland, P. R.}, year={1990}, pages={98/1–98/4} }
 @article{westmoreland_dean_howard_longwell_1989, title={FORMING BENZENE IN FLAMES BY CHEMICALLY ACTIVATED ISOMERIZATION}, volume={93}, ISSN={["0022-3654"]}, DOI={10.1021/j100362a008}, abstractNote={Benzene is not formed in flames by high-pressure-limit addition reactions, as had been implied previously, but by chemically activated addition and isomerization reactions. First, mole-fraction and rate data for molecules and free radicals were measured in a lightly sooting, laminar, premixed flame of C{sub 2}H{sub 2}/O{sub 2}/Ar at 1000-1700 K and 2.67 kPa (20 Torr) by using molecular-beam mass spectrometry. Second, mechanisms were screened in this flame and a similar 1,3-butadiene flame by using high-pressure-limit rate constants. Third, pressure-dependent rate constants for all channels of successful mechanisms were analyzed by bimolecular quantum-RRK calculations. Finally, data tests with these more accurate rate constants showed that only additions of vinylic 1-C{sub 4}H{sub 5} and 1-C{sub 4}H{sub 3} radicals to C{sub 2}H{sub 2} were fast enough to account for the highest observed rates of benzene formation, forming benzene and phenyl directly by chemically activated channels. These reactants have been suggested before, but the pathways are crucially different from high-pressure-limit routes.}, number={25}, journal={JOURNAL OF PHYSICAL CHEMISTRY}, author={WESTMORELAND, PR and DEAN, AM and HOWARD, JB and LONGWELL, JP}, year={1989}, month={Dec}, pages={8171–8180} }
 @article{westmoreland_1989, title={On the kinetics and thermodynamics of C4H5 isomers}, journal={Chemical and Physical Processes in Combustion}, author={Westmoreland, P. R.}, year={1989}, pages={15/1–15/4} }
 @article{thomas_westmoreland_1989, title={Testing predictions of C2-4 species in a fuel-rich acetylene flame}, journal={Chemical and Physical Processes in Combustion}, author={Thomas, S. D. and Westmoreland, P. R.}, year={1989}, pages={13/1–13/4} }
 @article{garo_westmoreland_howard_longwell_1988, title={ANALYSIS OF FUEL-LEAN COMBUSTION USING CHEMICAL MECHANISMS}, volume={72}, ISSN={["0010-2180"]}, DOI={10.1016/0010-2180(88)90127-7}, abstractNote={Detailed fuel-lean C2H2O2 flame data by Vandooren and Van Tiggelen were used to explore the implications of published reaction sets. The data had been obtained using molecular-beam mass spectrometry in a flat flame at a fuel equivalence ratio of 0.12, pressure of 5.34 kPa, and cold gas velocity of 50.5 cm/s. Stable-species and free-radical mole fractions were predicted using a standard one-dimensional flame model and were tested against the data, similarly to our recently reported study of the same mechanisms under fuel-rich conditions. Mechanisms were derived from reaction sets reported by Miller et al., Warnatz, Westbrook, and Westbrook and Dryer. Successful predictions by the first two mechanisms were dominated by O-atom destruction of C2H2 to form CH2 and CO and by CH2 + O2 → CO2 + 2H, which destroyed CH2 and rapidly produced the necessary “prompt CO2” and H-atoms. Although CH2 predictions deviate significantly from the data, new insights into the experimental method show that the CH2 data themselves were mistaken. More seriously, recent studies of C2H2 + O kinetics show that H + HCCO is the dominant product channel rather than triplet 3CH2 + CO, which implies that singlet 1CH2 may be produced quite rapidly in C2H2 flames from the reaction H + HCCO → 1CH2 + CO. As a consequence, the distinctly different kinetics of ground-state 3CH2 and electronically excited 1CH2 should be distinguished explicitly in new combustion mechanisms.}, number={3}, journal={COMBUSTION AND FLAME}, author={GARO, A and WESTMORELAND, PR and HOWARD, JB and LONGWELL, JP}, year={1988}, month={Jun}, pages={271–286} }
 @article{garo_westmoreland_howard_longwell_1988, title={Tests of Published Mechanisms by Comparison with Measured Laminar Flame Structure in Fuel-Lean Acetylene Combustion}, volume={72}, journal={Combustion and Flame}, author={Garo, A. and Westmoreland, P.R. and Howard, J.B. and Longwell, J.P.}, year={1988}, pages={271–286} }
 @article{westmoreland_howard_longwell_1988, title={Tests of published mechanisms by comparison with measured laminar flame structure in fuel-rich acetylene combustion}, volume={21}, ISSN={0082-0784}, url={http://dx.doi.org/10.1016/s0082-0784(88)80309-6}, DOI={10.1016/s0082-0784(88)80309-6}, abstractNote={Mole-fraction data from a laminar, premixed, C2H2/O2/5% Ar flame were used to test predictions of combustion-chemistry mechanisms from Miller et al., Warnatz, Westbrook, and Westbrook and Dryer. Profiles of mole fraction vs. distance were measured for 38 species at conditions of ø=2.40 (slightly sooting), 2.67 kPa, and 0.5 m·s−1 cold-gas velocity using molecular-beam mass spectrometry. Profiles for 25 of these species were predicted using each of the mechanisms in a one-dimensional flame model, and the importance of individual reactions were assessed using Reaction-Path Analysis. Products and rate constants for destruction reactions of CH2, C2H3, C3H2, C3H3, C3H4, and C4H2 proved to be key sources of error. Including C3H6 chemistry is a key to the good prediction of C2H3 by the Westbrook and Dryer mechanism, but using the incorrect reaction C2H3+O2→C2H2+HO2 causes poor prediction of C2H3 by the other mechanisms. A reversible Warnatz mechanism gave the largest number of satisfactory predictions, emphasizing the importance of reversibility.}, number={1}, journal={Symposium (International) on Combustion}, publisher={Elsevier BV}, author={Westmoreland, Phillip R. and Howard, Jack B. and Longwell, John P.}, year={1988}, month={Jan}, pages={773–782} }
 @article{westmoreland_1988, title={The importance of obvious and disguised association reactions in combustion}, journal={Chemical and Physical Processes in Combustion}, author={Westmoreland, P. R.}, year={1988}, pages={17/1–17/4} }
 @article{dean_westmoreland_1987, title={Bimolecular QRRK analysis of methyl radical reactions}, volume={19}, DOI={10.1002/kin.550190305}, abstractNote={Abstract}, number={3}, journal={International Journal of Chemical Kinetics}, author={Dean, A. M. and Westmoreland, Phillip}, year={1987}, pages={207–228} }
 @article{westmoreland_howard_longwell_dean_1986, title={Prediction of rate constants for combustion and pyrolysis reactions by bimolecular QRRK}, volume={32}, DOI={10.1002/aic.690321206}, abstractNote={Abstract}, number={12}, journal={AIChE Journal}, author={Westmoreland, Phillip and Howard, J. B. and Longwell, J. P. and Dean, A. M.}, year={1986}, pages={1971–1979} }
 @inbook{prado_westmoreland_1981, place={Columbus (Ohio)}, title={Formation of Polycyclic Aromatic Hydrocarbons in Premixed Flames. Chemical Analysis and Mutagenicity}, booktitle={Analytical Chemistry and Biological Fate}, publisher={Battelle Memorial Institute}, author={Prado, G. and Westmoreland, P.R.}, editor={Cooke, M. and Dennis, A.J.Editors}, year={1981} }
 @book{youngblood_cochran_westmoreland_brown_oswald_1981, title={Hydrocarbonization Research: Completion Report}, DOI={10.2172/6824032}, abstractNote={Hydrocarbonization is a relatively simple process used for producing oil, substitute natural gas, and char by heating coal under a hydrogen-rich atmosphere. This report describes studies that were performed in a bench-scale hydrocarbonization system at Oak Ridge National Laboratory (ORNL) during the period 1975 to 1978. The results of mock-up studies, coal metering valve and flowmeter development, and supporting work in an atmospheric hydrocarbonization system are also described. Oil, gas, and char yields were determined by hydrocarbonization of coal in a 0.1-m-diam fluidized-bed reactor operated at a pressure of 2170 kPa and at temperatures ranging from 694 to 854 K. The nominal coal feed rate was 4.5 kg/h. Wyodak subbituminous coal was used for most of the experiments. A maximum oil yield of approx. 21% based on moisture- and ash-free (maf) coal was achieved in the temperature range of 810 to 840 K. Recirculating fluidized-bed, uniformly fluidized-bed, and rapid hydropyrolysis reactors were used. A series of operability tests was made with Illinois No. 6 coal to determine whether caking coal could be processed in the recirculating fluidized-bed reactor. These tests were generally unsuccessful because of agglomeration and caking problems; however, these problems were eliminated by the use of chemically pretreatedmore » coal. Hydrocarbonization experiments were carried out with Illinois No. 6 coal that had been pretreated with CaO-NaOH, Na/sub 2/CO/sub 3/, and CaO-Na/sub 2/CO/sub 3/. Oil yields of 14, 24, and 21%, respectively, were obtained from the runs with treated coal. Gas and char yield data and the composition of the oil, gas, and char products are presented.« less}, number={ORNL/TM-6693ORNL/TM-6693ORNL/TM-6693ORNL/TM-6693}, institution={Oak Ridge National Laboratory}, author={Youngblood, E.L. and Cochran, H.D., Jr and Westmoreland, P.R. and Brown, C.H. and Oswald, G.E.}, year={1981}, month={Jan} }
 @book{westmoreland_forrester_gibson_1981, title={Pyrolysis and Physical Properties of Coal Blocks}, number={ORNL/TM-7313}, institution={Oak Ridge (TN) National Laboratory}, author={Westmoreland, P.R. and Forrester, R.C., III and Gibson, J.B.}, year={1981}, month={Jun} }
 @article{youngblood_cochran_westmoreland_brown_oswald_miller_1980, title={Hydrocarbonization of Coal in a Fluidized Bed}, volume={19}, ISSN={0196-4321 1541-4841}, url={http://dx.doi.org/10.1021/i360073a008}, DOI={10.1021/i360073a008}, abstractNote={Hydrocarbonization is a relatively simple method of producing oil, substitute natural gas, and devolatilized char from coal. Oil and gas yields have been determined by hydrocarbonization of coal in a 0.10-m diameter fluidized-bed reactor operated at 2170 kPa and at temperatures ranging from 694 to 850/sup 0/K. Subbituminous coal and bituminous coal that was pretreated with CaO, NaOH, and Na/sub 2/CO/sub 3/ to eliminate agglomeration were used. Oil yields up to 21% (based on moisture- and ash-free coal) were achieved. Data on the composition of the oil, gas, and char products are presented. 11 figures, 6 tables.}, number={1}, journal={Industrial & Engineering Chemistry Product Research and Development}, publisher={American Chemical Society (ACS)}, author={Youngblood, E. Lloyd and Cochran, Henry D. and Westmoreland, Phillip R. and Brown, Clifton H. and Oswald, George E. and Miller, Charles T.}, year={1980}, month={Mar}, pages={29–34} }
 @article{westmoreland_dickerson_1980, title={Pyrolysis of Blocks of Lignite}, volume={4}, number={4}, journal={In Situ}, author={Westmoreland, P.R. and Dickerson, L.S.}, year={1980}, pages={325–343} }
 @article{forrester_westmoreland_1979, title={Two-Dimensional Pyrolysis Effects During In-Situ Coal Gasification: Preliminary Results}, volume={31}, ISSN={0149-2136}, url={http://dx.doi.org/10.2118/6150-pa}, DOI={10.2118/6150-pa}, abstractNote={JPT Forum Articles are limited to 1,500 words including 250 words for each table and figure, or a maximum of two pages in JPT. A Forum article may present preliminary results or conclusions of an investigation that the present preliminary results or conclusions of an investigation that the author wishes to publish before completing a full study; it may impart general technical information that does not warrant publication as a full-length paper. All Forum articles are subject to approval by an editorial committee.}, number={05}, journal={Journal of Petroleum Technology}, publisher={Society of Petroleum Engineers (SPE)}, author={Forrester, R.C., III and Westmoreland, P.R.}, year={1979}, month={May}, pages={571–573} }
 @inbook{westmoreland_forrester_sikri_1978, place={Washington}, title={In Situ Gasification: Recovery of Otherwise Inaccessible Coal Reserves}, volume={7}, booktitle={Alternative Energy Sources}, publisher={Hemisphere Publishing Corporation}, author={Westmoreland, P.R. and Forrester, R.C. and Sikri, A.P.}, year={1978}, pages={3113} }
 @inbook{rodgers_westmoreland_1978, place={New York}, title={Removing Micron-Sized Particles from Coal Liquids}, volume={3}, booktitle={Coal Processing Technology}, publisher={AIChE}, author={Rodgers, B.R. and Westmoreland, P.R.}, year={1978}, pages={28–36} }
 @article{westmoreland_gibson_harrison_1977, title={Comparative kinetics of high-temperature reaction between hydrogen sulfide and selected metal oxides}, volume={11}, ISSN={0013-936X 1520-5851}, url={http://dx.doi.org/10.1021/es60128a007}, DOI={10.1021/es60128a007}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComparative kinetics of high-temperature reaction between hydrogen sulfide and selected metal oxidesPhillip R. Westmoreland, James B. Gibson, and Douglas P. HarrisonCite this: Environ. Sci. Technol. 1977, 11, 5, 488–491Publication Date (Print):May 1, 1977Publication History Published online1 May 2002Published inissue 1 May 1977https://doi.org/10.1021/es60128a007RIGHTS & PERMISSIONSArticle Views1579Altmetric-Citations125LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (409 KB) Get e-Alerts Get e-Alerts}, number={5}, journal={Environmental Science & Technology}, publisher={American Chemical Society (ACS)}, author={Westmoreland, Phillip R. and Gibson, James B. and Harrison, Douglas P.}, year={1977}, month={May}, pages={488–491} }
 @book{rodgers_katz_westmoreland_1977, title={Supporting Research and Development on Separations Technology}, DOI={10.2172/5390145}, abstractNote={Separations technology was studied for coal conversion systems. During the first year, the work focused on alternative methods for accomplishing the solid-liquid separations that are required for liquefaction processes. The first phase, completed January 18, 1975, consisted of the review and evaluation of available data. Phase II, reviewed June 30, 1975, consisted of characterization tests of selected process streams and scouting tests for some alternate separations methods. A third phase, which included bench-scale development of agglomeration--settling separations techniques, verification of methods to significantly improve current process filtration rates, and selected characterization and aging tests, ends with this report. Funding in this area was discontinued September 30, 1976. 24 tables, 34 figures.}, number={ORNL/TM-5843ORNL/TM-5843ORNL/TM-5843ORNL/TM-5843}, institution={Oak Ridge National Laboratory}, author={Rodgers, B.R. and Katz, S. and Westmoreland, P.R.}, year={1977}, month={Oct} }
 @article{westmoreland_harrison_1976, title={Evaluation of candidate solids for high-temperature desulfurization of low-Btu gases}, volume={10}, ISSN={0013-936X 1520-5851}, url={http://dx.doi.org/10.1021/es60118a010}, DOI={10.1021/es60118a010}, abstractNote={High-temperature processes for desulfurization of low-Btu gases are receiving increased attention. In this study, results of thermodynamic screening of the high-temperature desulfurization potential of 28 solids, primarily metal oxides, are reported. By use of the free energy minimization method, equilibrium sulfur removal and solid compound stability were determined at temperatures to 1500/sup 0/C. Eleven candidate solids based upon the metals Fe, Zn, Mo, Mn, V, Ca, Sr, Ba, Co, Cu, and W show thermodynamic feasibility for high-temperature desulfurization of low-Btu gas.}, number={7}, journal={Environmental Science & Technology}, publisher={American Chemical Society (ACS)}, author={Westmoreland, Phillip R. and Harrison, Douglas P.}, year={1976}, month={Jul}, pages={659–661} }