期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3521480
关键词
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资金
- National Science Foundation [CHE-0719522]
- Office of Naval Research
This paper applies the multiscale coarse-graining method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] to analyze many-body effects in concentrated methane solutions. Pairwise decompositions of N-particle solute-solute potentials of mean force (PMFs), and the respective solvent cavity potentials, enthalpic, entropic, and heat capacity of hydrophobic association, are calculated directly from unconstrained molecular-dynamics simulations of methane solutions at different molar fractions, with the highest being 0.055. The many-body effects in hydrophobic hydration are further studied using N-methane PMFs, which are explicitly dependent on solvent coordinates. [doi:10.1063/1.3521480]
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