Tuesday, 1 November 2005 - 9:12 AM
160e
Development and Application of the Trappe Force Field
J. Ilja Siepmann1, Collin D. Wick
2, John M. Stubbs
3, Ling Zhang
1, and Neeraj Rai
1. (1) University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, (2) Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352, (3) Department of Chemistry, Grinnell College, 1116 8th Avenue, Grinnell, IA 50112-1690
This presentation will describe the extension of the transferable potentials for phase equilibria (TraPPE) force field to ammonia, to amine, nitro, nitrile and amide functionalities, and to aromatic heterocycles. In many cases, the same parameters for a functional group are used for both united-atom and explicit-hydrogen representations of alkyl tails. Following the TraPPE philosophy, the non-bonded interaction parameters were fitted to the vapor--liquid coexistence curves for selected one-component systems. Applications to fluid phase equilibria of neat and binary systems consisting of low-molecular-weight organic molecules and to crystalline phases of pharmaceutical molecules will be presented.
Web Page:
www.chem.umn.edu/groups/siepmann/trappe/intro.php
See more of #160 - Developments in Intermolecular Potential Models (21003)
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