A Kirkwood-Buff force field for thiols, sulfides, and disulfides

COMP 196

Nikolaos Bentenitis, bentenin@southwestern.edu, Department of Chemistry and Biochemistry, Southwestern University, 1001 East University Ave, Georgetown, TX 78626 and Paul E. Smith, pesmith@ksu.edu, Department of Chemistry, Kansas State University, 213 CBC Building, Manhattan, KS 66506-0401.
A force field for thiols, sulfides and disulfides has been developed based on the Kirkwood-Buff theory of solutions. Experimental activity coefficients for solutions of methanethiol/methanol, dimethyl sulfide/methanol, and dimethyl disulfide/methanol have been accurately reproduced. and the solubility of dimethyl sulfide in water has been calculated.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009