(749e) Force Field Development of Chloroethenes

Authors: 
Goel, H., Mississippi State University
Rai, N., Mississippi State University

The transferabale potentials for phase equilibria (TraPPE) force field developed by Siepmann group are well known for united atom and explicit hydrogen models. In this present effort, TraPPE all atom force field are developed for chloroethenes from fitting the Lennard-Jones parameters to the pure component fluid properties. The all atom representation allows finding more accurate description of interaction potentials. Following the TraPPE protocol, we report Gibbs ensemble Monte Carlo simulations of the chloroethenes to find Lennard-Jones force field parameters by fitting the vapor liquid coexistence curves of the pure components. In addition, the simulated liquid densities and vapor pressures for chloroethenes show satisfactory agreement with the experimental data.