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arXiv 1107.1652physics.chem-ph
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连续介电常数II:在溶液介电常数平滑变化下计算分子溶剂化吉布斯自由能极性分量的迭代方法

Continuous dielectric permittivity II: An Iterative Method for Calculating the Polar Component of the Molecular Solvation Gibbs Energy Under a Smooth Change in the Dielectric Permittivity of a Solution

F. V. Grigoriev, Oleg Kupervasser, I. P. Kikot'

摘要:

一种迭代方法,用于计算极性分量的溶剂化吉布斯能下的介电常数的平滑变化,基板和溶剂之间和在溶剂中制定的基础上,以前开发的模型。该方法是在位移矢量D和电场强度E之间的局部关系D = \eps(r)E的近似下发展起来的。

英文摘要:

An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously developed model. The method is developed in the approximation of the local relationship D = \eps (r) E between the displacement vectors D and the electric field intensity E.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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