title: Hydrophobic interactions with coarse-grained model for water.
abstract: Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found.
authors.affiliation: Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, Virginia 22904, USA. sae6z@virginia.edu
authors.forename: S A
authors.initials: SA
authors.lastname: Egorov
mesh_terms: D004058:Diffusion; D037741:Fullerenes / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008697:Methane / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D014867:Water; D008697:Methane