Monday, 31 October 2005
148b
Extension of the Trappe-Ua Force Field to Thiols, Sulfides and Disulfides
Jeffrey J. Potoff1, Nusrat Lubna
2, and Ganesh Kamath
2. (1) Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202, (2) Chemical Engineering, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202
The TraPPE-UA force field is extended to thiols, sulfides and disulfides by the introduction of psuedo-atoms for sulfur in each compound. In this force field, non-bonded interactions are given by Lennard-Jones 12-6 potentials combined with point charges. Partial charges were taken from the OPLS-UA force field, while parameters for the dispersion interactions were fit to reproduce liquid-vapor coexistence curves for selected model compounds. Grand canonical histogram-reweighting Monte Carlo simulations were performed to determine the liquid-vapor coexistence curves for methanethiol, pentanethiol, octanethiol, dimethyl sulfide, diethylsulfide, methylethylsulfide, dimethyl disulfide, and methyl ethyl disulfide. Overall, the agreement with experimental data excellent, and is a significant improvement over existing united-atom force fields.
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