Towards an understanding of many-particle effects in hydrophobic association in methane solutions.
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.
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
Sergei
S
Izvekov
D057927:Hydrophobic and Hydrophilic Interactions; D008697:Methane / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D012996:Solutions; D012997:Solvents / Q000737:chemistry
D012996:Solutions; D012997:Solvents; D008697:Methane