Analysis of solvation structure and thermodynamics of methane in water by reference interaction site model theory using an all-atom model

摘要

An all-atom molecular model and optimized site-site pair potential parameterS are employed f( wethane solute. By use of the r~ference intera~tion site model theory, the methane hydratic structure is analyzed at the atomic level and its hydration free energies, energies,enthalpies, ar entropies for four different thermodynamicstates: temperature T~283.15, 298.15,313.15,328.1 K and the corresponding bulk water density p=0.9997, 0..9970, 0.9922, 0.9875 gcm~3 aJ calculated. Our calculated thermodynamic properties are in rather good agreement' Wi1 experiments.