• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利:CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验

离子溶剂诱导反应场的六阶图像近似

A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction Field.

作者信息

Xiang Ming, Deng Shaozhong, Cai Wei

机构信息

Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28223-0001, USA.

出版信息

J Sci Comput. 2009 Dec 1;41(3):411-435. doi: 10.1007/s10915-009-9307-z.

DOI:10.1007/s10915-009-9307-z
PMID:21152236
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2998241/
Abstract

A recent article by Deng and Cai introduced fourth-order image approximations to the reaction field for a charge inside a dielectric sphere immersed in a solvent of low ionic strength. To represent such a reaction field, the image approximations employ a point charge at the classical Kelvin image point and two line charges that extend from the Kelvin image point along the radial direction to infinity. In this paper, a sixth-order image approximation is developed, using the same point charge with three different line charges. Procedures on how to discretize the line charges by point image charges and how to implement the resulting point image approximation in O(N) complexity for potential and force field calculations are included. Numerical results demonstrate the sixth-order convergence rate of the image approximation and the O(N) complexity of the fast implementation of the point image approximation.

摘要

邓和蔡最近的一篇文章介绍了一种针对浸没在低离子强度溶剂中的电介质球内电荷的反应场的四阶图像近似。为了表示这样的反应场,图像近似在经典开尔文像点处采用一个点电荷,并使用从开尔文像点沿径向延伸至无穷远的两条线电荷。在本文中,利用相同的点电荷和三条不同的线电荷,开发了一种六阶图像近似。文中包含了如何通过点像电荷离散线电荷以及如何以O(N)复杂度实现所得点像近似以进行势场和力场计算的步骤。数值结果证明了图像近似的六阶收敛速率以及点像近似快速实现的O(N)复杂度。

相似文献

1
A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction Field.离子溶剂诱导反应场的六阶图像近似
J Sci Comput. 2009 Dec 1;41(3):411-435. doi: 10.1007/s10915-009-9307-z.
2
New Versions of Image Approximations to the Ionic Solvent Induced Reaction Field.离子溶剂诱导反应场的图像近似新版本。
Comput Phys Commun. 2008 Feb 1;178(3):171-185. doi: 10.1016/j.cpc.2007.08.015.
3
Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction Fields.扩展用于离子溶剂中介电球体内电荷的快速多极子方法:反应场的高阶镜像近似
J Comput Phys. 2007 Dec 10;227(2):1246-1266. doi: 10.1016/j.jcp.2007.09.001.
4
Image charge approximations of reaction fields in solvents with arbitrary ionic strength.具有任意离子强度的溶剂中反应场的镜像电荷近似
J Comput Phys. 2009 Apr 1;228(6):2092-2090. doi: 10.1016/j.jcp.2008.11.023.
5
Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules.用于生物分子三维介电层混合溶剂化模型的镜像电荷方法
Commun Comput Phys. 2009 Nov;6(5):955-977. doi: 10.4208/cicp.2009.v6.p955.
6
Correlation effects, image charge effects and finite size in the macro-ion-electrolyte system: a field-theoretic approach.大离子-电解质系统中的关联效应、镜像电荷效应和有限尺寸:一种场论方法。
Eur Phys J E Soft Matter. 2009 Apr;28(4):419-40. doi: 10.1140/epje/i2008-10436-x. Epub 2009 May 1.
7
Point charges optimally placed to represent the multipole expansion of charge distributions.点电荷最优放置以表示电荷分布的多极展开。
PLoS One. 2013 Jul 4;8(7):e67715. doi: 10.1371/journal.pone.0067715. Print 2013.
8
A comparable study of image approximations to the reaction field.对反应场的图像近似值进行的一项可比研究。
Comput Phys Commun. 2007 Nov 1;177(9):689-699. doi: 10.1016/j.cpc.2007.06.004.
9
Accurate image-charge method by the use of the residue theorem for core-shell dielectric sphere.利用留数定理对核壳介电球进行精确的电荷方法。
J Chem Phys. 2018 Feb 7;148(5):054105. doi: 10.1063/1.5010722.
10
A Fast and Robust Poisson-Boltzmann Solver Based on Adaptive Cartesian Grids.一种基于自适应笛卡尔网格的快速稳健泊松-玻尔兹曼求解器。
J Chem Theory Comput. 2011 May 10;7(5):1524-1540. doi: 10.1021/ct1006983.

引用本文的文献

1
Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.生物分子模拟中宏观静电模型的快速分析方法。
SIAM Rev Soc Ind Appl Math. 2011 Nov 7;53(4):683-720. doi: 10.1137/090774288.
2
An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions.基于图像的反应场方法用于水溶液分子动力学模拟中的静电相互作用。
J Chem Phys. 2009 Oct 21;131(15):154103. doi: 10.1063/1.3245232.

本文引用的文献

1
"New-version-fast-multipole-method" accelerated electrostatic interactions in biomolecular systems.“新版本快速多极子方法”加速了生物分子系统中的静电相互作用。
J Comput Phys. 2007 Oct 1;226(2):1348-1366. doi: 10.1016/j.jcp.2007.05.026.
2
Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction Fields.扩展用于离子溶剂中介电球体内电荷的快速多极子方法:反应场的高阶镜像近似
J Comput Phys. 2007 Dec 10;227(2):1246-1266. doi: 10.1016/j.jcp.2007.09.001.
3
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method.使用混合显式/隐式溶剂法评估泊松溶剂化模型。
J Phys Chem B. 2005 Mar 24;109(11):5223-36. doi: 10.1021/jp046377z.
4
An efficient hybrid explicit/implicit solvent method for biomolecular simulations.
J Comput Chem. 2004 Dec;25(16):1967-78. doi: 10.1002/jcc.20119.