(247m) Force Field Development of Chloroethenes
- Conference: AIChE Annual Meeting
- Year: 2015
- Proceeding: 2015 AIChE Annual Meeting Proceedings
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 9, 2015 - 6:00pm-8:00pm
In this present effort, 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 force field 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 neat components. The simulated liquid densities and vapor pressures for chloroethenes show satisfactory agreement with the experimental data. In addition, simulations results for binary mixture of trichloroethylene and 1-propanol at different pressure are in excellent agreement with the experimental data.