New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals

被引:0
作者
Eric Cancès
Benedetta Mennucci
机构
[1] Ecole Nationale des Ponts et Chaussées,CERMICS
[2] Università di Pisa,Dipartimento di Chimica e Chimica Industriale
来源
Journal of Mathematical Chemistry | 1998年 / 23卷
关键词
Liquid Crystal; Ionic Solution; Integral Equation Method; Solvation Free Energy; Anisotropic Dielectric;
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中图分类号
学科分类号
摘要
We present a new method for solving numerically the equations associated with solvation continuum models, which also works when the solvent is an anisotropic dielectric or an ionic solution. This method is based on the integral equation formalism. Its theoretical background is set up and some numerical results for simple systems are given. This method is much more effective than three‐dimensional methods used so far, like finite elements or finite differences, in terms of both numerical accuracy and computational costs.
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页码:309 / 326
页数:17
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