The Dielectric Boundary Force in Molecular Solvation of the Generalized Poisson–Boltzmann Equation with Ionic Sizes
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Published:2023-03-28
Issue:
Volume:
Page:
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ISSN:0219-8762
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Container-title:International Journal of Computational Methods
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language:en
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Short-container-title:Int. J. Comput. Methods
Author:
Zhang Qingxia1,
Zhang Zhengfang1ORCID,
He Mingyan1,
Shao Xinping1,
Chen Weifeng2
Affiliation:
1. College of Science, Hangzhou Dianzi University, Hangzhou 310018, P. R. China
2. Zhejiang University of Finance and Economics, Hangzhou 310018, P. R. China
Abstract
In molecular solvation, the size-modified electrostatic free energy is investigated. With the uniform ionic and solvent molecular sizes, the generalized Poisson–Boltzmann (PB) equation is considered. The first variation of the size-modified electrostatic free energy with respect to the location variation of the interface is derived. The concept of shape derivative is used to define such variations. The explicit formula of the dielectric boundary force is derived.
Funder
Natural Science Foundation of Zhejiang Province
National Natural Science Foundation of China
Publisher
World Scientific Pub Co Pte Ltd
Subject
Computational Mathematics,Computer Science (miscellaneous)