@article{hill_lee_williams_needham_dandley_oldham_parsons_2019, title={Insight on the Sequential Vapor Infiltration Mechanisms of Trimethylaluminum with Poly(methyl methacrylate), Poly(vinylpyrrolidone), and Poly(acrylic acid)}, volume={123}, ISSN={["1932-7447"]}, url={https://doi.org/10.1021/acs.jpcc.9b02153}, DOI={10.1021/acs.jpcc.9b02153}, abstractNote={The sequential vapor infiltration (SVI) method, based on atomic layer deposition chemistry, allows the creation of a polymer–inorganic hybrid material through the diffusion of metal–organic vapor reagents into a polymer substrate. This study investigates the reactivity of the ester, amide, and carboxylic acid functional groups of poly(methyl methacrylate) (PMMA), poly(vinylpyrrolidone) (PVP), and poly(acrylic acid) (PAA), respectively, in the presence of trimethylaluminum (TMA) vapor. This work explores the possible reaction mechanisms of these functional groups through in situ Fourier transform infrared spectroscopy and ab initio quantum chemical analysis. At temperatures of ≤100 °C, TMA physisorbs to the carbonyl groups of PMMA. As the temperature is increased, TMA forms a covalent bond with PMMA. TMA physisorbs to PVP and then partially desorbs in the presence of water for all studied temperatures of ≤150 °C. PAA readily reacts with TMA to form a covalent bond with the carbonyl group at 60 °C. This inc...}, number={26}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, publisher={American Chemical Society (ACS)}, author={Hill, Grant T. and Lee, Dennis T. and Williams, Philip S. and Needham, Craig D. and Dandley, Erinn C. and Oldham, Christopher J. and Parsons, Gregory N.}, year={2019}, month={Jul}, pages={16146–16152} }
 @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{dandley_needham_williams_brozena_oldham_parsons_2014, title={Temperature-dependent reaction between trimethylaluminum and poly(methyl methacrylate) during sequential vapor infiltration: experimental and ab initio analysis}, volume={2}, ISSN={["2050-7534"]}, DOI={10.1039/c4tc01293c}, abstractNote={We propose a temperature dependent reaction scheme between trimethylaluminum and poly(methyl methacrylate) for enhanced control of vapor phase polymer modification.}, number={44}, journal={JOURNAL OF MATERIALS CHEMISTRY C}, author={Dandley, Erinn C. and Needham, Craig D. and Williams, Philip S. and Brozena, Alexandra H. and Oldham, Christopher J. and Parsons, Gregory N.}, year={2014}, month={Nov}, pages={9416–9424} }