Phil Westmoreland

High-throughput design of complex oxides as isothermal, redox-activated CO2 sorbents for green hydrogen generation

Energy & Environmental Science.

Thermochemistry of Gas-Phase Thermal Oxidation of C₂ to C₈ Perfluorinated Sulfonic Acids with Extrapolation to C₁₆

Ram, H., DePompa, C. M., & Westmoreland, P. R. (2024, April 16). JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 4.

Thermochemistry of Species in Gas-Phase Thermal Oxidation of C₂ to C₈ Perfluorinated Carboxylic Acids

Ram, H., Sadej, T. P., Murphy, C. C., Mallo, T. J., & Westmoreland, P. R. (2024, February 9). JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 2.

A Bond-Energy/Bond-Order and Populations Relationship

Zulueta, B., Tulyani, S. V., Westmoreland, P. R., Frisch, M. J., Petersson, E. J., Petersson, G. A., & Keith, J. A. (2022, July 18). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol. 7.

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

Catalysis Today, 417.

Oxygen Nonstoichiometry and Defect Models of Brownmillerite-Structured Ca₂MnAlO_5+δ for Chemical Looping Air Separation

ACS Sustainable Chemistry & Engineering, 10(31), 10393–10402.

DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol

JOURNAL OF PHYSICAL CHEMISTRY A, 125(23), 4943–4956.

Foundations in Process Analytics and Machine Learning (FOPAM)

Braatz, R. D., Badgwell, T. A., & Westmoreland, P. R. (2021, March). COMPUTERS & CHEMICAL ENGINEERING, Vol. 146.

Molecular Carbonyl Insertion as the Homogeneous Catalysis Mechanism for Transesterification of Dimethyl Terephthalate with Ethylene Glycol

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60(14), 5090–5101.

Effect of Sodium Tungstate Promoter on the Reduction Kinetics of CaMn0.9Fe0.1O3 for Chemical Looping - Oxidative Dehydrogenation of Ethane

CHEMICAL ENGINEERING JOURNAL, 398.

Estimating flammability limits through predicting non-adiabatic laminar flame properties Vernon J. Mascarenhas, Christopher N. Weber, Phillip R. Westmoreland *

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38(3), 4673–4681.

Predicting Total Electron-Ionization Cross Sections and GC-MS Calibration Factors Using Machine Learning

JOURNAL OF PHYSICAL CHEMISTRY A, 124(50), 10600–10615.

Multiscale numerical simulation of biomass thermochemical conversion: From micro to macro scales

Xiong, Q., Hong, K., Shu, S., Westmoreland, P., & Xiao, R. (2020, March). FUEL PROCESSING TECHNOLOGY, Vol. 199.

Pyrolysis kinetics for lignocellulosic biomass-to-oil from molecular modeling

[Review of ]. CURRENT OPINION IN CHEMICAL ENGINEERING, 23, 123–129.

A model of tetrahydrofuran low-temperature oxidation based on theoretically calculated rate constants

Combustion and Flame, 191, 252–269.

Dynamic Chemical Model for H2/O2 Combustion Developed through a Community Workflow

https://arxiv.org/abs/1801.10093

Monosaccharide Isomer Interconversions Become Significant at High Temperatures

The Journal of Physical Chemistry A, 123(1), 120–131.

Reaction of phenol with singlet oxygen

Physical Chemistry Chemical Physics, 21(1), 171–183.

Revisiting the Future of Chemical Engineering

Chemical Engineering Progress, 114(10), 26–37.

The ChE in Context: Your Voice and Role in Public Outreach

Chemical Engineering Progress, 114(4), 63.

Your voice and rote in public outreach

Chemical Engineering Progress , 114(4), 63–63.

AIChE and the Paris Climate Agreement

Ternes, M. E., & Westmoreland, P. R. (2017, June 2). https://www.aiche.org/chenected/2017/06/aiche-and-paris-climate-agreement

Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene)

Combustion and Flame, 184, 176–185.

Enhanced ignition of biomass in presence of NOx

Fire Safety Journal, 91, 235–242.

Hydrogen Abstraction from Hydrocarbons by NH2

The Journal of Physical Chemistry A, 121(11), 2221–2231.

Reaction of Aniline with Singlet Oxygen (O2 1Δg)

The Journal of Physical Chemistry A, 121(17), 3199–3206.

The ChE in Context: Members Will Shape AIChE’s Climate Change Policy

Chemical Engineering Progress, 113(7), 16.

The ChE in Context: PAIC, The ChE’s Voice in and about Government

Chemical Engineering Progress, 113(7), 26.

The Importance of International Exchanges to Chemical Engineering

Westmoreland, P. R. (2017, February 13). https://www.aiche.org/chenected/2017/02/importance-international-exchanges-chemical-engineering

Dehydration and dehydrogenation kinetics of OH groups in biomass pyrolysis

2nd international conference on biomass (iconbm 2016), 50, 73–78.

Dehydration and dehydrogenation kinetics of oh groups in biomass pyrolysis

Chemical Engineering Transactions, 50, 73–78.

Measuring hydroperoxide chain-branching agents during n -pentane low-temperature oxidation

Proceedings of the Combustion Institute, 36(1), 333–342.

Roles of hydroxyls in the noncatalytic and catalyzed formation of levoglucosan from glucose

CATALYSIS TODAY, 269, 110–121.

Integrated data-model analysis facilitated by an Instrumental Model

Proceedings of the Combustion Institute, 35(1), 597–605.

Opportunities and challenges for a Golden Age of chemical engineering

Frontiers of Chemical Science and Engineering, 8(1), 1–7.

Implications: Societal Collective Outcomes, Including Manufacturing

CONVERGENCE OF KNOWLEDGE, TECHNOLOGY AND SOCIETY: BEYOND CONVERGENCE OF NANO-BIO-INFO-COGNITIVE TECHNOLOGIES, pp. 255–285.

Second Phase of Education: Lane Daley at Eastman Chemical in Kingsport

Westmoreland, P. R. (2013, December 4). https://www.aiche.org/chenected/2013/12/second-phase-education-lane-daley-eastman-chemical-kingsport

Second Phase of Education: Mariam Al-Meer at Shell in Qatar

Westmoreland, P. R. (2013, November 21). https://www.aiche.org/chenected/2013/11/second-phase-education-mariam-al-meer-shell-qatar

Shock tube measurements and model development for morpholine pyrolysis and oxidation at high pressures

Combustion and Flame, 160(9), 1559–1571.

The Second Phase of ChE Education

Westmoreland, P. R. (2013, October 23). https://www.aiche.org/chenected/2013/10/second-phase-che-education

Biology and ChE: Applying a Molecular Science (Part I)

Westmoreland, P. R. (2012, October 24). https://www.aiche.org/chenected/2012/10/biology-and-che-applying-molecular-science-part-i

Biology and ChE: Applying a Molecular Science (Part II)

Westmoreland, P. R. (2012, November 7). https://www.aiche.org/chenected/2012/11/biology-and-che-applying-molecular-science-part-ii

ChE Computing Becomes Cyberinfrastructure

Westmoreland, P. R. (2012, November 14). https://www.aiche.org/chenected/2012/11/che-computing-becomes-cyberinfrastructure

ChE-style Manufacturing Moves into the Spotlight

Westmoreland, P. R. (2012, September 26). https://www.aiche.org/chenected/2012/09/che-style-manufacturing-moves-spotlight

Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics

The Journal of Physical Chemistry A, 116(49), 11997–12013.

Embracing the Breadth and the Unity of ChE

Westmoreland, P. R. (2012, December 14). https://www.aiche.org/chenected/2012/12/embracing-breadth-and-unity-che

Entering a New Golden Age of Chemical Engineering

Westmoreland, P. R. (2012, September 19). https://www.aiche.org/chenected/2012/09/entering-new-golden-age-chemical-engineering

Exploring formation pathways of aromatic compounds in laboratory-based model flames of aliphatic fuels

COMBUSTION EXPLOSION AND SHOCK WAVES, 48(5), 508–515.

Flame chemistry of tetrahydropyran as a model heteroatomic biofuel

Proceedings of the Combustion Institute, 34(1), 259–267.

From Big Data to Smart Manufacturing

Westmoreland, P. R. (2012, December 5). https://www.aiche.org/chenected/2012/12/big-data-smart-manufacturing

Massively Parallel Computing and Massive Impacts for ChE

Westmoreland, P. R. (2012, November 29). https://www.aiche.org/chenected/2012/11/massively-parallel-computing-and-massive-impacts-che

More ChE Manufacturing: Rebuilding the Body

Westmoreland, P. R. (2012, October 3). https://www.aiche.org/chenected/2012/10/more-che-manufacturing-rebuilding-body

Seizing the Future of Chemical Engineering

Westmoreland, P. R. (2012, December 20). https://www.aiche.org/chenected/2012/12/seizing-future-che

Shale Gas in the Middle of the Worldwide Energy Drama

Westmoreland, P. R. (2012, October 10). https://www.aiche.org/chenected/2012/10/shale-gas-middle-worldwide-energy-drama

The New Energy Mix: Abundance and Sustainability?”

Westmoreland, P. R. (2012, October 17). https://www.aiche.org/chenected/2012/10/new-energy-mix-abundance-and-sustainability

Assessing the effect of molecular weight on the kinetics of backbone scission reactions in polyethylene using Reactive Molecular Dynamics

Polymer, 52(14), 3104–3111.

Combustion chemistry and fuel-nitrogen conversion in a laminar premixed flame of morpholine as a model biofuel

Combustion and Flame, 158(9), 1647–1666.

Identification of Tetrahydrofuran Reaction Pathways in Premixed Flames

Zeitschrift Für Physikalische Chemie, 225(11-12), 1237–1270.

Kinetic modeling study of ethanol and dimethyl ether addition to premixed low-pressure propene–oxygen–argon flames

Combustion and Flame, 158(7), 1264–1276.

Multiple benzene-formation paths in a fuel-rich cyclohexane flame

Combustion and Flame, 158(11), 2077–2089.

Biofuel Combustion Chemistry: From Ethanol to Biodiesel

Angewandte Chemie International Edition, 49(21), 3572–3597.

Biofuel combustion chemistry: From ethanol to biodiesel

[Review of ]. Angewandte Chemie [International Edition in English], 49(21), 3572–3597.

Cover Picture: Biofuel Combustion Chemistry: From Ethanol to Biodiesel (Angew. Chem. Int. Ed. 21/2010)

Angewandte Chemie International Edition, 49(21), 3545–3545.

Fuel-structure dependence of benzene formation processes in premixed flames fueled by C6H12 isomers

Proceedings of the Combustion Institute, 33(1), 585–592.

Novel Organo-Siloxane Copolymers for Flame Retardant Applications

In S. J. Clarson (Ed.), ACS Symposium Series (Vol. 1051, pp. 157–165).

The importance of fuel dissociation and propargyl + allyl association for the formation of benzene in a fuel-rich 1-hexene flame

Physical Chemistry Chemical Physics, 12(38), 12112.

Combustion chemistry of the propanol isomers — investigated by electron ionization and VUV-photoionization molecular-beam mass spectrometry

Combustion and Flame, 156(6), 1181–1201.

Composition of reaction intermediates for stoichiometric and fuel-rich dimethyl ether flames: flame-sampling mass spectrometry and modeling studies

Physical Chemistry Chemical Physics, 11(9), 1328.

Isomer-specific combustion chemistry in allene and propyne flames

Combustion and Flame, 156(11), 2153–2164.

Kinetics and Mechanism of Cellulose Pyrolysis

The Journal of Physical Chemistry C, 113(46), 20097–20107.

Kinetics of enol formation from reaction of OH with propene

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 113(13), 3177–3185.

Professor Jack Benny Howard (1937–2008), Massachusetts Institute of Technology

Combustion and Flame, 156(3), 547–548.

The prehistory of soot: Small rings from small molecules

In H. Bockhorn (Ed.), Combustion Generated Fine Carbonaceous Particles: Proceedings of an International Workshop (pp. 30–47). KIT Scientific Publishing.

A combined ab initio and photoionization mass spectrometric study of polyynes in fuel-rich flames

Phys. Chem. Chem. Phys., 10(3), 366–374.

A detailed chemical kinetic reaction mechanism for oxidation of four small alkyl esters in laminar premixed flames

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32(Pt.1), 221–228.

Benzene formation in premixed fuel-rich 1,3-butadiene flames

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32(Pt.1), 623–630.

Chemical engineering in the next 25 years

Chemical Engineering Progress , 104(11), 30–41.

Design and lipase catalyzed synthesis of 4-methylcoumarin-siloxane hybrid copolymers

Journal of Macromolecular Science, Part A: Pure and Applied Chemistry, 45(11), 926–931.

Isomer-Specific Influences on the Composition of Reaction Intermediates in Dimethyl Ether/Propene and Ethanol/Propene Flame†

The Journal of Physical Chemistry A, 112(39), 9255–9265.

Nanocomposites of TiO2 and siloxane copolymers as environmentally safe flame-retardant materials

Journal of Macromolecular Science, Part A: Pure and Applied Chemistry, 45(11), 943–947.

Nanocomposites of TiO2and Siloxane Copolymers as Environmentally Safe Flame-Retardant Materials†

Journal of Macromolecular Science, Part A, 45(11), 942–946.

Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry

Progress in Energy and Combustion Science, 35(2), 168–191.

Species identification in a laminar premixed low-pressure flame of morpholine as a model substance for oxygenated nitrogen-containing fuels

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32(Pt.1), 1269–1276.

Thermal degradation of deoxybenzoin polymers studied by pyrolysis-gas chromatography/mass spectrometry

POLYMER DEGRADATION AND STABILITY, 93(6), 1059–1066.

"Imaging" combustion chemistry via multiplexed synchrotron-photoionization mass spectrometry

[Review of ]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(1), 20–34.

Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame†

The Journal of Physical Chemistry A, 111(19), 4081–4092.

Isomer-Specific Fuel Destruction Pathways in Rich Flames of Methyl Acetate and Ethyl Formate and Consequences for the Combustion Chemistry of Esters†

The Journal of Physical Chemistry A, 111(19), 4093–4101.

RMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations

Smith, K. D., Stoliarov, S. I., Nyden, M. R., & Westmoreland, P. R. (2007, April 15). MOLECULAR SIMULATION, Vol. 33, pp. 361–368.

Analysis of flame structure by molecular-beam mass spectrometry using electron-impact and synchrotron-photon ionization

Combustion, Explosion, and Shock Waves, 42(6), 672–677.

Benzene precursors and formation routes in a stoichiometric cyclohexane flame

Proceedings of the Combustion Institute, 31(1), 565–573.

Identification and Chemistry of C4H3and C4H5Isomers in Fuel-Rich Flames

The Journal of Physical Chemistry A, 110(10), 3670–3678.

Identification of C5HxIsomers in Fuel-Rich Flames by Photoionization Mass Spectrometry and Electronic Structure Calculations

The Journal of Physical Chemistry A, 110(13), 4376–4388.

Photoionization mass spectrometric studies and modeling of fuel-rich allene and propyne flames

Proceedings of the Combustion Institute, 31(1), 1157–1164.

Photoionization mass spectrometry and modeling studies of the chemistry of fuel-rich dimethyl ether flames

Proceedings of the Combustion Institute, 31(1), 285–293.

The influence of ethanol addition on premixed fuel-rich propene–oxygen–argon flames

Proceedings of the Combustion Institute, 31(1), 1119–1127.

1,5-Hexadiyne and fulvene presence in premixed allene and propyne flames

Chemical and Physical Processes in Combustion, 4–7.

Allene addition to a fuel-lean ethylene flat flame

PROCEEDINGS OF THE COMBUSTION INSTITUTE, Vol. 30, pp. 1353–1361.

Combustion Chemistry of Enols:  Possible Ethenol Precursors in Flames†

The Journal of Physical Chemistry A, 110(9), 3254–3260.

Enols Are Common Intermediates in Hydrocarbon Oxidation

Science, 308(5730), 1887–1889.

IUPAC critical evaluation of thermochemical properties of selected radicals. Part I

[Review of ]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34(2), 573–656.

Identification of species and separation of isomers in a premixed fuel-rich cyclohexane flame

Chemical and Physical Processes in Combustion, 221–224.

Insights into a premixed stoichiometric cyclohexane flame

Chemical and Physical Processes in Combustion, 69–99.

Molecular modeling of the thermal decomposition of polymers

ACS Symposium Series, 922(Fire and Polymer IV), 306–319.

Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source

REVIEW OF SCIENTIFIC INSTRUMENTS, 76(9).

Recent advances in flame-sampling molecular-beam mass spectrometry

Chemical and Physical Processes in Combustion, 205–212.

Studies of a fuel-rich propane flame with photoionization mass spectrometry

PROCEEDINGS OF THE COMBUSTION INSTITUTE, Vol. 30, pp. 1681–1688.

Synchrotron photoionization measurements of combustion intermediates: Photoionization efficiency and identification of C3H2 isomers

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(5), 806–813.

Biocatalytic synthesis of highly flame retardant inorganic-organic hybrid polymers

ADVANCED MATERIALS, 16(17), 1515-+.

Applications of reactive molecular dynamics to the study of the thermal decomposition of polymers and nanoscale structures

Nyden, M. R., Stoliarov, S. I., Westmoreland, P. R., Guo, Z. X., & Jee, C. (2004, January 25). MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 365, pp. 114–121.

Developing fire-safe polymers using milligram-scale test methods

Chemical and Physical Processes in Combustion, 53–56.

In Honor of James M. Douglas

Industrial & Engineering Chemistry Research, 41(16), 3731–3734.

Low flammability and thermal decomposition behavior of poly(3,3 '-dihydroxybiphenylisophthalamide) and its derivatives

MACROMOLECULES, 36(11), 3944–3954.

Mechanism of the thermal decomposition of bisphenol C polycarbonate: nature of its fire resistance

POLYMER, 44(18), 5469–5475.

New fire-safe polysiloxane polymers

Chemical and Physical Processes in Combustion, (49), 52.

Selective detection of C3H4 and C6H6 isomers in flames

Chemical and Physical Processes in Combustion, 285–288.

Selective detection of isomers using a new photoionization MBMS apparatus

Chemical and Physical Processes in Combustion, 281–284.

Selective detection of isomers with photoionization mass spectrometry for studies of hydrocarbon flame chemistry

JOURNAL OF CHEMICAL PHYSICS, 119(16), 8356–8365.

A reactive molecular dynamics model of thermal decomposition in polymers: 1. Poly(methyl methacrylate)

POLYMER, 44(3), 883–894.