A classical density functional theory approach to solvation in molecular solvent is presented. The solvation properties of  an arbitrary solute in a given  solvent, both described by a molecular force field,  can be obtained by minimization of a position and orientation-dependent  free energy density functional, in which the unknown excess term of the functional approximated by the angular-dependent direct correlation function of the pure solvent. This approach is much more efficient than  direct molecular dynamics simulations combined to thermodynamic integration schemes. It is shown to be relevant and accurate  for prototype polar aprotic solvents such as the Stockmayer solvent or acetonitrile. For water, although correct for neutral or moderately charged solute, it tends to underestimate the tetrahedral solvation structure around  H-bonded solutes, such as spherical ions. This can be corrected by introducing suitable three-body correlation terms. Application to the hydration properties of clay surfaces and molecules of biological interest will be presented

Molecular density functional theory of solvation

244th National Meeting (2012)

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