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) |
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Pages (from-to) | 6303-6314 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 114 |
Issue number | 14 |
DOIs | |
State | Published - Apr 8 2001 |
Externally published | Yes |