(289g) Development of the TraPPE Force Field for Substituted Arenes, Heteroarenes, and Cyclic Alkanes and Ethers

Rai, N., University of Minnesota
Maerzke, K. A., Vanderbilt University

The transferable potentials for phase equilibria (TraPPE) force field is extended to substituted arenes and heteroarenes by combining an explicit-hydrogen representation for the arene rings and a united-atom representation for various substituent groups.  Partial charges are assigned to each specific compound, whereas Lennard-Jones parameters are transferred.  New united-atom parameters are presented to extend the TraPPE-UA force field to 5- and 6-membered cyclic alkanes and ethers.