Molecular modeling of the thermal decomposition of polymers

Applications presented in this chapter demonstrate the potential for using quantum chemical methods and molecular simulations to determine the mechanisms and rates of the thermal decomposition of polymers Our expectation is that these capabilities can be used to predict materials flammability and develop strategies to improve fire resistance The thermal decompositions of poly(dihydroxybiphenylisophthalamide) and bisphenol C polycarbonate are investigated by performing density-functional calculations of potential energy surfaces of model compounds representing the polymers Reactive molecular dynamics, a relatively new technique that extends conventional molecular dynamics to modeling chemical reactions, is used to simulate the thermal decomposition of polyisobutylene. The advantages and limitations of both computational approaches are discussed.