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- and 6-membered, and fused ring heterocylces. The benzene dimer energies for sandwich, T-shape, and parallel-displaced configurations obtained for the TraPPE-EH force field compared well 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 was excellent with the liquid densities, and vapor pressures reproduced within 2% and 5%, respectively. This is an abstract of a paper presented at the 2007 AIChE Annual Meeting (Salt Lake City, UT 11/4-9/2007).