Modeling of the phase equilibria of polyisobutylene in DiisobutylKetone (cas 108-93-8) with molecular mechanics

Add time:08/19/2019    Source:sciencedirect.com

A method of calculating interaction parameters used in phase equilibrium calculations has been 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 known as the consistent force field (CFF). The conformational space of a pair of molecules is sampled with a Monte Carlo algorithm followed by energy minimizations. In this paper, the method is used to calculate interaction parameters and solvent activities for the DiisobutylKetone (cas 108-93-8)/polyisobutylene system, using 2,2,4-trimethylpentane as a model compound for the polymer molecule.

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