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 and spatial distribution functions. As the new force field is consistent with transferable potentials for phase equilibria (TraPPE) force field, it expands the applicability of TraPPE force field to chloroethenes.

SUBMITTER: Goel H 

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

REPOSITORIES: biostudies-literature