Chlorinated ethanes in aqueous solution: Parameterization based on thermodynamics of hydration

M. D. Paulsen; T. P. Straatsma

doi:10.1016/0009-2614(96)00729-4

Chlorinated ethanes in aqueous solution: Parameterization based on thermodynamics of hydration

M. D. Paulsen, T. P. Straatsma

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1 Scopus citations

Abstract

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

Original language	English
Pages (from-to)	142-145
Number of pages	4
Journal	Chemical Physics Letters
Volume	259
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(96)00729-4
State	Published - Aug 30 1996
Externally published	Yes

Funding

Pacific NorthwesNt ationaLl aboratoriys a multi-programn ationall aboratoryo, peratedfo r the U.S. Departmenotf Energyb y BattelleM emoriaIln stitute under ContractD E-AC06-76RLO1 830.T his work was supporteidn partb y a grant( KP0402)f romthe HealthE ffectsa ndLife SciencesR esearchD ivision, and by the EnvironmentMalo lecularS cienceLs abo-ratory constructionp roject,O ffice of Health and EnvironmentaRl esearcho f the Office of Energy Researcho f the U.S. Departmenotf Energy.

Funders	Funder number
SciencesR esearchD ivision
U.S. Departmenotf Energy
Office of Energy

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10.1016/0009-2614(96)00729-4

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abstract = "Lennard-Jones parameters for short chain alkanes and chloroethanes were optimized in order to reproduce experimental absolute hydration free energy data. Absolute solvation free energies were calculated using the recently developed separation-shifted scaling method in conjunction with thermodynamic integration calculations. Coefficients for the repulsive interaction of carbon, hydrogen, and chlorine with SPC/E water were optimized in order to simultaneously improve the agreement between calculated and experimental absolute hydration free energies for both unsubstituted short chain alkanes and chloroethanes. However, the optimized parameters resulted in substantially poorer agreement for pure liquid densities of chloroethanes.",

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AU - Straatsma, T. P.

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ER -

Chlorinated ethanes in aqueous solution: Parameterization based on thermodynamics of hydration

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