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

Abstract

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.

Supplementary material included at end of main paper

References in corpus (3)

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• Local molecular field theory for the treatment of electrostatics
• Attraction Between Like-Charged Walls: Short-Ranged Simulations Using Local Molecular Field Theory

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• The Symmetry-Preserving Mean Field Condition for Electrostatic Correlations in Bulk
• Fast Algorithm for Quasi-2D Coulomb Systems
• HSMA: An O(N) electrostatics package implemented in LAMMPS
• The Finite Coulomb Lattice Sum: A Resolution of Conditional Convergence through Exact Shape and Size