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任意形状介电粒子在线性化泊松-玻尔兹曼框架中的相互作用:一种解析处理。

Arbitrary-Shape Dielectric Particles Interacting in the Linearized Poisson-Boltzmann Framework: An Analytical Treatment.

机构信息

CONCEPT Lab, Istituto Italiano di Tecnologia, Via Enrico Melen 83, 16152, Genova, Italy.

出版信息

J Phys Chem B. 2022 Dec 15;126(49):10400-10426. doi: 10.1021/acs.jpcb.2c05564. Epub 2022 Dec 6.

Abstract

This work considers the interaction of two dielectric particles of arbitrary shape immersed into a solvent containing a dissociated salt and assuming that the linearized Poisson-Boltzmann equation holds. We establish a new general spherical re-expansion result which relies neither on the conventional condition that particle radii are small with respect to the characteristic separating distance between particles nor on any symmetry assumption. This is instrumental in calculating suitable expansion coefficients for the electrostatic potential inside and outside the objects and in constructing small-parameter asymptotic expansions for the potential, the total electrostatic energy, and forces in ascending order of Debye screening. This generalizes a recent result for the case of dielectric spheres to particles of arbitrary shape and builds for the first time a rigorous (exact at the Debye-Hückel level) analytical theory of electrostatic interactions of such particles at arbitrary distances. Numerical tests confirm that the proposed theory may also become especially useful in developing a new class of grid-free, fast, highly scalable solvers.

摘要

这项工作考虑了两个浸入含有离解盐溶剂中的任意形状的介电粒子的相互作用,并假设线性化的泊松-玻尔兹曼方程成立。我们建立了一个新的一般的球形再展开结果,它既不依赖于粒子半径相对于粒子之间的特征分离距离小的传统条件,也不依赖于任何对称假设。这对于计算物体内部和外部静电势的合适展开系数以及构建静电势、总静电能和按德拜屏蔽的升序排列的力的小参数渐近展开式是很有帮助的。这将最近关于介电球体的结果推广到任意形状的粒子,并首次为这种粒子在任意距离处的静电相互作用建立了严格的(在德拜-休克尔水平上精确)分析理论。数值测试证实,所提出的理论也可能特别有助于开发一类新的无网格、快速、高可扩展性的求解器。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/31aa/9761689/c933de7a12dd/jp2c05564_0001.jpg

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