A Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers: I.Poly(methyl methacrylate)

Published

December 1, 2002

Author(s)

S I. Stoliarov, P R. Westmoreland, Marc R. Nyden, Glenn P. Forney

Abstract

The theory and implementation of Reactive Molecular Dynamics (RMD) are presented in the context of providing an overview of our own RMD computer code, MD_REACT. 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). While it is known that depolymerization must be the major decomposition channel for PMMA, there are unanswered questions about the nature of the initiation reactions and the relative reactivities of the tertiary and primary radicals that are formed as a result of scissions of the polymer backbone. The results of our simulations are consistent with available experimental information and provide new insights into the mechanism of the thermally induced conversion of this polymer into its constituent monomers.

Citation

Journal of the American Chemical Society

Volume

44

Issue

No. 3

Pub Type

Journals

Download Paper

Local Download

Keywords

fire research, molecular dynamics, PMMA, polymer degradation

Citation

Stoliarov, S. , Westmoreland, P. , Nyden, M. and Forney, G. (2002), A Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers: I.Poly(methyl methacrylate), Journal of the American Chemical Society, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=861138 (Accessed April 23, 2024)