Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Molecular Modeling of the Thermal Decomposition of Polymers



S I. Stoliarov, H Zhang, P R. Westmoreland, R Lyon, Marc R. Nyden


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.
To Be Determined


molecular quantum mechanics, polymer degradtion, reactive molecular dynamics


Stoliarov, S. , Zhang, H. , Westmoreland, P. , Lyon, R. and Nyden, M. (2021), Molecular Modeling of the Thermal Decomposition of Polymers, To Be Determined (Accessed April 23, 2024)
Created October 12, 2021