Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.

J Chem Phys

Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970 Porto Alegre, RS, Brazil.

Published: November 2017

AI Article Synopsis

  • This study introduces a method for simulating Coulomb systems influenced by polarizable surfaces using the Poisson equation and periodic Green functions.
  • It demonstrates that the energy from surface polarization can be separated from the direct Coulomb interactions among ions, leading to more efficient calculations.
  • The method is applied to analyze the density profiles of ions situated between charged dielectric and metal surfaces.

Article Abstract

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.

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Source
http://dx.doi.org/10.1063/1.4997420DOI Listing

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