Towards an understanding of many-particle effects in hydrophobic association in methane solutions |
| |
Authors: | Izvekov Sergei |
| |
Affiliation: | Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, Utah 84112-0850, USA. sergiy.izvyekov@us.army.mil |
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|