期刊
SIAM JOURNAL ON APPLIED MATHEMATICS
卷 78, 期 1, 页码 226-245出版社
SIAM PUBLICATIONS
DOI: 10.1137/16M110383X
关键词
charge transport; ion correlation; continuum theory for electrostatics; asymptotic expansion; Green's function; Poisson-Nernst-Planck equations
资金
- Natural Science Foundation of China [11571236, 91130012, 11271018, 91630313]
- Central Organization Department of China
- HPC Center of SJTU
- National Center for Mathematics and Interdisciplinary Science at CAS
We derive a set of modified Poisson-Nernst-Planck (PNP) 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-Huckel 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.
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