A fast spectral method for electrostatics in doubly-periodic slit channels

Abstract

We develop a fast method for computing the electrostatic energy and forces for a collection of charges in doubly-periodic slabs with jumps in the dielectric permittivity at the slab boundaries. Our method achieves spectral accuracy by using Ewald splitting to replace the original Poisson equation for nearly-singular sources with a smooth far-field Poisson equation, combined with a localized near-field correction. Unlike existing spectral Ewald methods, which make use of the Fourier transform in the aperiodic direction, we recast the problem as a two-point boundary value problem in the aperiodic direction for each transverse Fourier mode, for which exact analytic boundary conditions are available. We solve each of these boundary value problems using a fast, well-conditioned Chebyshev method. In the presence of dielectric jumps, combining Ewald splitting with the classical method of images results in smoothed charge distributions which overlap the dielectric boundaries themselves. We show how to preserve spectral accuracy in this case through the use of a harmonic correction which involves solving a simple Laplace equation with smooth boundary data. We implement our method on Graphical Processing Units, and combine our doubly-periodic Poisson solver with Brownian Dynamics to study the equilibrium structure of double layers in binary electrolytes confined by dielectric boundaries. Consistent with prior studies, we find strong charge depletion near the interfaces due to repulsive interactions with image charges, which points to the need for incorporating polarization effects in understanding confined electrolytes, both theoretically and computationally.

arXiv comment60 pages, 7 figures

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Cited by in corpus (12)

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• Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations
• Computing hydrodynamic interactions in confined doubly-periodic geometries in linear time
• Fast Algorithm for Quasi-2D Coulomb Systems
• Fast Ewald summation for Stokes flow with arbitrary periodicity
• HSMA: An O(N) electrostatics package implemented in LAMMPS
• A random batch Ewald method for particle systems with Coulomb interactions
• Random Batch Ewald Method for Dielectrically Confined Coulomb Systems
• Modeling Electrokinetic Flows with the Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm
• Steric effects in induced-charge electro-osmosis for strong electric fields
• Broken Symmetries in Quasi-2D Charged Systems via Negative Dielectric Confinement
• Brownian dynamics simulations of electric double-layer capacitors with tunable metallicity