(469d) Extending The Transferable Potentials For Phase Equilibria (Trappe) Force Field To Aromatic Heterocycles

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%.