Applications of reactive molecular dynamics to the study of the thermal decomposition of polymers and nanoscale structures

Abstract

The application of quantum mechanics and molecular simulation methods can yield new insights into the thermal reactivity of large molecules and nanoscale structures. One example of this approach is reactive molecular dynamics (RMD) as implemented in a computer program, called MDACT. This program was developed for simulating thermal decomposition reactions in polymer-based materials. In this investigation, we perform reactive molecular dynamics simulations on the homologous series of vinyl polymers: polyethylene (PE), polypropylene (PP), and poly(isobutylene) (PIB). A general mechanism for the thermal decomposition of vinyl polymers is formulated on the basis of the results of these simulations. © 2003 Elsevier B.V. All rights reserved.