Molecular Modeling of the Thermal Decomposition of Polymers Final rept

摘要

The applications presented here demonstrate the potential for using quantum chemical methods and molecular simulations to determine the mechanisms and rates of the thermal decomposition of polymers. The expectation is that these capabilities can be used to predict the flammability of materials and develop strategies to improve fire resistance. The thermal decompositions of poly(dihydroxybiphe nylisophthalamide) 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 conventionalmolecular dynamics to modeling chemical reactions, was used to simulate the thermal decomposition of polyisobutylene. The advantages and limitations of both computational approaches are discussed.