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Solvation of complex surfaces via molecular density functional theory | | Maximilien Levesque
; Virginie Marry
; Benjamin Rotenberg
; Guillaume Jeanmairet
; Rodolphe Vuilleumier
; Daniel Borgis
; | | Date: |
20 Nov 2012 | | Abstract: | We show that classical molecular density functional theory (MDFT), here in
the homogeneous reference fluid approximation in which the functional is
inferred from the properties of the bulk solvent, is a powerful new tool to
study, at a fully molecular level, the solvation of complex surfaces and
interfaces by polar solvents. This implicit solvent method allows for the
determination of structural, orientational and energetic solvation properties
that are on a par with all-atom molecular simulations performed for the same
system, while reducing the computer time by two orders of magnitude. This is
illustrated by the study of an atomistically-resolved clay surface composed of
over a thousand atoms wetted by a molecular dipolar solvent. The high numerical
efficiency of the method is exploited to carry a systematic analysis of the
electrostatic and non-electrostatic components of the surface-solvent
interaction within the popular CLAYFF force field. Solvent energetics and
structure are found to depend weakly upon the atomic charges distribution of
the clay surface, even for a rather polar solvent. We conclude on the
consequences of such findings for force-field development. | | Source: | arXiv, 1211.4884 | | Services: | Forum | Review | PDF | Favorites | |
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