Stoliarov, S.
, Zhang, H.
, Westmoreland, P.
, Lyon, R.
and Nyden, M.
(2021),
Molecular Modeling of the Thermal Decomposition of Polymers, To Be Determined
(Accessed October 3, 2025)
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Molecular Modeling of the Thermal Decomposition of Polymers
Published
Author(s)
S I. Stoliarov, H Zhang, P R. Westmoreland, R Lyon,
Abstract
Applications presented in this work demonstrate the potential for using quantum mechanics and molecular simulations to determine the mechanisms and rates of the thermal decomposition of polymers. The expectation is that these capabilities can be used to predict and mitigate the flammability of materials. The thermal decompositions of bisphenol C polycarbonate and poly(dihydroxybiphenylisophthalamide) are investigated by performing density-functional analyses of potential energy surfaces of small model compounds representing the polymers. Reactive molecular dynamics, a relatively new technique that extends classical molecular dynamics methodology to modeling chemical reactions, is used to simulate the thermal degradation of poly(methyl methacrylate) and polyisobutylene. The advantages and limitations of the two computational approaches are discussed.Citation
To Be Determined
Pub Type
Journals
Keywords
molecular quantum mechanics, polymer degradtion, reactive molecular dynamics
Citation
Issues
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Created October 12, 2021