2011 Annual Meeting

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

Authors

Neeraj Rai - Presenter, University of Minnesota
Katie A. Maerzke - Presenter, 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.