388272 Force Field Development of Chloroethenes

Friday, November 21, 2014: 9:42 AM
Crystal Ballroom A/F (Hilton Atlanta)
Himanshu Goel, Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS and Neeraj Rai, Chemical Engineering, Mississippi State University, Mississippi State, MS

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.

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See more of this Session: Development of Intermolecular Potential Models
See more of this Group/Topical: Engineering Sciences and Fundamentals