388138 Octanol-Water Partition Coefficient of Trichloroethylene Via Molecular Simulations

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Himanshu Goel1, Shanmuga Venkatesan1, Daniel C Botta1 and Neeraj Rai2, (1)Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS, (2)Chemical Engineering, Mississippi State University, Mississippi State, MS

Chlorinated hydrocarbons are hazardous organic contaminant in the environment affecting groundwater resources. The accurate estimation of octanol-water partition coefficient plays an important role in prediction of solute partitioning thus the environmental impact of these pollutants. The present study involves the prediction of octanol-water partition coefficient of trichloroethylene (TCE) by molecular simulation methodology. In this study, the TraPPE force field for trichloroethylene are developed. Configurational-bias-Monte Carlo simulations in the Gibbs ensemble are carried out to determine the partitioning of TCE.

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