CHLORINATED ETHANES IN AQUEOUS-SOLUTION - PARAMETERIZATION BASED ON THERMODYNAMICS OF HYDRATION

Lennard-Jones parameters for short chain alkanes and chloroethanes wer e optimized in order to reproduce experimental absolute hydration free energy data. Absolute solvation free energies were calculated using t he recently developed separation shifted scaling method in conjunction with thermodynamic integration calculations. Coefficients for the rep ulsive interaction of carbon, hydrogen, and chlorine with SPC/E water were optimized in order to simultaneously improve the agreement betwee n calculated and experimental absolute hydration free energies for bot h unsubstituted short chain alkanes and chloroethanes. However, the op timized parameters resulted in substantially poorer agreement for pure liquid densities of chloroethanes.