Transferable Potentials for Chloroethenes: Insights into Nonideal Solution Behavior of Environmental Contaminants.

ABSTRACT: Predicting the nonideal phase behavior of binary and multicomponent systems remains a significant challenge for particle-based simulations. Here, we develop a transferable force field for chloroethenes, common environmental contaminants, that can accurately model the vapor liquid phase equilibria including azeotrope formation. The new all-atom force field reproduces saturated liquid densities, saturated vapor pressures, boiling points, and critical properties within 1, 10, 1, and 1% of the experiment data, respectively. Furthermore, the vapor liquid equilibria of trichloroethylene and 1-propanol binary mixture, which forms a minimum boiling point azeotrope, is predicted with a reasonable accuracy. The microstructure of neat and binary systems is explored using pair correlation functions an

SUBMITTER: Goel H 

PROVIDER: S-EPMC6641527 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature