Volume 2, Issue 5
Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges

S. Deng & W. Cai

DOI:

Commun. Comput. Phys., 2 (2007), pp. 1007-1026.

Published online: 2007-02

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  • Abstract

Two methods of discrete images are proposed to approximate the reaction field from ionic solvent for a point charge inside a dielectric spherical cavity. Fast and accurate calculation of such a reaction field is needed in hybrid explicit/implicit solvation models of biomolecules. A first- and a second-order image approximation methods, in the order of u=λa (λ – the inverse Debye screening length of the ionic solvent, a – the radius of the spherical cavity), are derived. Each method involves a point image at the conventional Kelvin image point and a line image along the ray from the Kelvin image point to infinity. Based on these results, discrete point images are obtained by using Jacobi-Gauss quadratures. Numerical results demonstrate that two to three point images are sufficient to achieve a 10−3 accuracy in the reaction field with the second-order image approximation.

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@Article{CiCP-2-1007, author = {}, title = {Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges}, journal = {Communications in Computational Physics}, year = {2007}, volume = {2}, number = {5}, pages = {1007--1026}, abstract = {

Two methods of discrete images are proposed to approximate the reaction field from ionic solvent for a point charge inside a dielectric spherical cavity. Fast and accurate calculation of such a reaction field is needed in hybrid explicit/implicit solvation models of biomolecules. A first- and a second-order image approximation methods, in the order of u=λa (λ – the inverse Debye screening length of the ionic solvent, a – the radius of the spherical cavity), are derived. Each method involves a point image at the conventional Kelvin image point and a line image along the ray from the Kelvin image point to infinity. Based on these results, discrete point images are obtained by using Jacobi-Gauss quadratures. Numerical results demonstrate that two to three point images are sufficient to achieve a 10−3 accuracy in the reaction field with the second-order image approximation.

}, issn = {1991-7120}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/cicp/7936.html} }
TY - JOUR T1 - Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges JO - Communications in Computational Physics VL - 5 SP - 1007 EP - 1026 PY - 2007 DA - 2007/02 SN - 2 DO - http://doi.org/ UR - https://global-sci.org/intro/article_detail/cicp/7936.html KW - AB -

Two methods of discrete images are proposed to approximate the reaction field from ionic solvent for a point charge inside a dielectric spherical cavity. Fast and accurate calculation of such a reaction field is needed in hybrid explicit/implicit solvation models of biomolecules. A first- and a second-order image approximation methods, in the order of u=λa (λ – the inverse Debye screening length of the ionic solvent, a – the radius of the spherical cavity), are derived. Each method involves a point image at the conventional Kelvin image point and a line image along the ray from the Kelvin image point to infinity. Based on these results, discrete point images are obtained by using Jacobi-Gauss quadratures. Numerical results demonstrate that two to three point images are sufficient to achieve a 10−3 accuracy in the reaction field with the second-order image approximation.

S. Deng & W. Cai. (2020). Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges. Communications in Computational Physics. 2 (5). 1007-1026. doi:
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