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

Research output: Contribution to journalArticlepeer-review

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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 languageEnglish (US)
Pages (from-to)6303-6314
Number of pages12
JournalJournal of Chemical Physics
Volume114
Issue number14
DOIs
StatePublished - Apr 8 2001
Externally publishedYes

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