Molecular simulation of thermophysical properties of aromatic polymers containing oxetane ring in the main chain

Molecular simulation techniques have been applied to newly synthesized arom atic polymers, containing oxetane rings in the main chain, to characterize the shape of rod-like macromolecules. Single chains and periodic unit cells of a series of aromatic polymers with degree of polymerization 15 were use d in the simulations, in accordance with the experimentally obtained one. T he total potential energy was minimized and then NVE and NPT molecular dyna mics simulations were performed for 1,000 psat 11 temperatures between 10 a nd 1,000 K. The coefficient of asymmetry was calculated from the computer-g enerated structures. The predictive capability of the NPT molecular dynamic s simulation and Polymer Properties modules od Cerius(2) were used to estim ate the orientational properties (order parameter), glass transition temper ature, cohesive energy, and decomposition temperature of the polymers simul ated. In general, there is a good-to-excellent agreement between simulated results and available experimental data of the above investigated propertie s. (C) 1999 John Wiley & Sons, Inc.