Hydrophobic interactions with coarse-grained model for water
arXiv:1105.0222 · doi:10.1063/1.3602217
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.
References in corpus (6)
- Beware of density dependent pair potentials
- Molecular Theory of Hydrophobic Effects: ``She is too mean to have her name repeated.''
- Representability problems for coarse-grained water potentials
- Thermodynamic and dynamic anomalies for a three dimensional isotropic core-softened potential
- Structural anomalies for a three dimensional isotropic core-softened potential
- Relationship between thermodynamics and dynamics of supercooled liquids