(469d) Extending The Transferable Potentials For Phase Equilibria (Trappe) Force Field To Aromatic Heterocycles
AIChE Annual Meeting
2007
2007 Annual Meeting
Engineering Sciences and Fundamentals
Development of Intermolecular Potential Models
Wednesday, November 7, 2007 - 4:15pm to 4:30pm
The explicit-hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to benzene, substituted benzenes, naphthalene, and 5--membered, 6-membered, and fused ring heterocylces. While the Lennard-Jones parameters are transferable, the partial charges are specific for each compound. The benzene dimer energies for sandwich, T-shape, and parallel-displaced configurations obtained for the TraPPE-EH force field compare favorably with high-level electronic structure calculations. Gibbs ensemble Monte Carlo simulations were carried out to compute the vapor-liquid equilibria for the single component for benzene, substituted benzenes, naphthalene, and 5-membered, 6-membered, and fused ring heterocylces. The agreement with experimental data is excellent with the liquid densities and vapor pressures reproduced within 2% and 5%, respectively. The critical temperatures and normal boiling points are predicted with mean deviation of about 1%.