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.

Further Developments in Modeling the Thermal Decomposition of Polymers



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


The application of quantum mechanics and molecular simulation methods can yield new insights into thermal reactivity and its effect on materials flammability. One example of this approach is reactive molecular dynamics as implemented in a computer program called MD_REACT, which is used to simulate the thermal decomposition of polymers. In this paper, an overview of the theory and implementation of reactive molecular dynamics are presented and its applicability to materials flammability research is demonstrated using results from recent simulations of the thermal decomposition of poly(isobutylene).
BCC Conference on Flame Retardancy


polymers, reactive molecular dynamics, thermal decomposition


Nyden, M. , Stoliarov, S. and Westmoreland, P. (2017), Further Developments in Modeling the Thermal Decomposition of Polymers, BCC Conference on Flame Retardancy (Accessed April 17, 2024)
Created February 19, 2017