Hydrophobicity in a simple model of water: Entropy penalty as a sum of competing terms via full, angular expansion

Kevin A.T. Silverstein; Ken A. Dill; A. D.J. Haymet

doi:10.1063/1.1355997

Hydrophobicity in a simple model of water: Entropy penalty as a sum of competing terms via full, angular expansion

Kevin A.T. Silverstein, Ken A. Dill, A. D.J. Haymet

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Abstract

A multiparticle expansion of the entropy was used to test the hypothesis that the entropy of solvation is the sum of two competing terms, explicitly by calculating two-body contribution for MB water, and a dilute hydrophobic solution. For this purpose, full angle-dependent pair correlation functions were calculated. It was determined that the two-body overestimates the exact entropy at low temperatures for both the pure liquid and for simple nonpolar solute transfers.

Original language	English (US)
Pages (from-to)	6303-6314
Number of pages	12
Journal	Journal of Chemical Physics
Volume	114
Issue number	14
DOIs	https://doi.org/10.1063/1.1355997
State	Published - Apr 8 2001
Externally published	Yes

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Hydrophobicity in a simple model of water: Entropy penalty as a sum of competing terms via full, angular expansion

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