Vapor-liquid equilibria of polymer solutions determined by molecular mechanics

摘要

A method of calculating interaction parameters used in phase equilibrium calculations was extended for predicting solvent activities of polymer solutions. A pair of interaction parameters are determined by calculating interaction energies between all pairs of molecules in the solution of interest with a molecular mechanics method called the consistent force field (CFF). The conformational space of a pair of molecules is sampled with a Monte Carlo algorithm followed by energy minimizations. The method is used to calculate solvent activities for the diethylketone/polypropylene system, giving results in good agreement with experimental values. In addition, solvent activities are predicted for the diethylketone/polyethylenesystem for which no experimental data are available. The method is fully predictive, as no fitting to experimental phase-equilibrium data is carried out.