Abstract: Development of the TraPPE Force Field for Substituted Arenes, Heteroarenes, and Cyclic Alkanes and Ethers (2011 Annual Meeting)

Tuesday, October 18, 2011: 2:08 PM

102 B (Minneapolis Convention Center)

J. Ilja Siepmann¹, Neeraj Rai², Katie A. Maerzke³, Rebecca K. Lindsey² and Samuel J. Keasler², (1)Depts. of Chemistry and of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN, (2)Department of Chemistry, University of Minnesota, Minneapolis, MN, (3)Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN

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.

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See more of this Session: Development of Intermolecular Potential Models
See more of this Group/Topical: Engineering Sciences and Fundamentals