English

Modified Poisson-Nernst-Planck model with accurate Coulomb correlation in variable media

Computational Physics 2017-08-22 v2

Abstract

We derive a set of modified Poisson-Nernst-Planck (mPNP) equations for ion transport from the variation of the free energy functional which includes the many-body Coulomb correlation in media of variable dielectric coefficient. The correlation effects are considered through the Debye charging process in which the self energy of an ion is governed by the generalized Debye-H\"uckel equation. We develop the asymptotic expansions of the self energy taking the ion radius as the small parameter such that the multiscale model can be solved efficiently by numerical methods. It is shown that the variations of the energy functional give the self-energy-modified PNP equations which satisfy a proper weak formulation. We present numerical results from different asymptotic expansions with a semi-implicit conservative numerical method and investigate the effect of the Coulomb correlation.

Keywords

Cite

@article{arxiv.1611.06486,
  title  = {Modified Poisson-Nernst-Planck model with accurate Coulomb correlation in variable media},
  author = {Pei Liu and Xia Ji and Zhenli Xu},
  journal= {arXiv preprint arXiv:1611.06486},
  year   = {2017}
}

Comments

20 pages; 2 figures; version to be published in SIAM J. Appl. Math

R2 v1 2026-06-22T16:58:17.726Z