MELLIN TRANSFORM AND IMAGE CHARGE METHOD FOR DIELECTRIC SPHERE IN AN ELECTROLYTE

被引:10
|
作者
Xu, Zhenli [1 ,2 ]
Liang, Yihao [3 ,4 ]
Xing, Xiangjun [1 ,2 ]
机构
[1] Shanghai Jiao Tong Univ, Inst Nat Sci, Dept Math, Shanghai 200240, Peoples R China
[2] Shanghai Jiao Tong Univ, MoE Key Lab Sci & Engn Comp, Shanghai 200240, Peoples R China
[3] Shanghai Jiao Tong Univ, Dept Phys, Shanghai 200240, Peoples R China
[4] Shanghai Jiao Tong Univ, Inst Nat Sci, Shanghai 200240, Peoples R China
关键词
Poisson-Boltzmann equation; finite Mellin transform; Green's function; multiscale reaction-field model; fast algorithm; Pade approximation; finite fraction expansion; REACTION FIELD; SIMULATION; ALGORITHM; EQUATION; MODELS;
D O I
10.1137/120894348
中图分类号
O29 [应用数学];
学科分类号
070104 ;
摘要
We revisit the image charge method for the Green's function problem of the Poisson-Boltzmann equation for a dielectric sphere immersed in ionic solutions. Using finite Mellin transformation, we represent the reaction potential due to a source charge inside the sphere in terms of a one dimensional distribution of image charges. The image charges are generically composed of a point image at the Kelvin point and a line image extending from the Kelvin point to infinity with an oscillatory line charge strength. We further develop an efficient and accurate algorithm for discretization of the line image using Pade approximation and finite fraction expansion. Finally, we illustrate the power of our method by applying it in a multiscale reaction-field Monte Carlo simulation of monovalent electrolytes.
引用
收藏
页码:1396 / 1415
页数:20
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