On the Calculation of the Dielectric Permittivity and Relaxation of Molecular Models in the Liquid Phase

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• 作者：Sereina Riniker ; Anna-Pitschna E. Kunz ; Wilfred F. van Gunsteren
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2011
• 出版时间：May 10, 2011
• 年：2011
• 卷：7
• 期：5
• 页码：1469-1475
• 全文大小：841K
• 年卷期：v.7,no.5(May 10, 2011)
• ISSN：1549-9626

文摘

Methodology to compute the relative static dielectric permittivity and dielectric relaxation time of molecular liquids is reviewed and explicit formulas are given for the external field method in the case of simulations using a spherical cutoff, in which the background dielectric permittivity (蔚_cs) can be larger than one, in combination with a Poisson鈥揃oltzmann reaction-field approximation for long-range electrostatic interactions. The external field method is simple to implement and computationally efficient. It is particularly suitable for polarizable molecular models with zero permanent dipole moment and for coarse-grained molecular models with 蔚_cs > 1. The dielectric permittivities and relaxation times of water (H₂O), dimethylsulfoxide (DMSO), methanol (MeOH), and chloroform (CHCl₃), which range from 2 to 80 and from 5 ps to 50 ps, respectively, were calculated as an illustration.