Efficient solutions of self-consistent mean field equations for dewetting and electrostatics in nonuniform liquids

Details Efficient solutions of self-consistent mean field equations for dewetting and electrostatics in nonuniform liquids Efficient solutions of self-consistent mean field equations for dewetting and electrostatics in nonuniform liquids

2010-09-16

arxiv.org/abs/1009.3074v1

Physics

Condensed Matter

Statistical Mechanics

Supplementary material included at end of main paper

Scientific paper

We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method is illustrated by applications to dewetting of a hard sphere solute in a Lennard-Jones fluid, the interplay between local hydrogen bond structure and electrostatics for water confined between two hydrophobic walls, and to ion pairing in ionic solutions. Simulation time has been reduced by more than an order of magnitude over previous methods.

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