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.

arXiv commentSupplementary material included at end of main paper

References in corpus (5)

• Connecting local structure to interface formation: a molecular scale van der Waals theory of nonuniform liquids
• Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water
• Roles of repulsive and attractive forces in determining the structure of nonuniform liquids: generalized mean field theory
• Local molecular field theory for the treatment of electrostatics
• Attraction Between Like-Charged Walls: Short-Ranged Simulations Using Local Molecular Field Theory

Cited by in corpus (10)

• Dielectric response with short-ranged electrostatics
• On the efficient and accurate short-ranged simulations of uniform polar molecular liquids
• Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces
• Relationship between Local Molecular Field Theory and Density Functional Theory for non-uniform liquids
• Note: A pairwise form of the Ewald sum for non-neutral systems
• Analytic Theory of Finite-size Effects in Supercell Modelings of Charged Interfaces
• 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