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).