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高介电 Stockmayer 流体在超球几何中的模拟。

Simulations of high-dielectric Stockmayer fluids in hyperspherical geometry.

机构信息

Theoretical Chemistry, Center for Chemistry and Chemical Engineering, Lund University, P.O. Box 124, S-22100 Lund, Sweden.

出版信息

J Chem Phys. 2010 Nov 7;133(17):174105. doi: 10.1063/1.3495975.

Abstract

The static dielectric properties of Stockmayer fluids are investigated in the hyperspherical geometry, S(3). Different methods of obtaining the static dielectric constant ε(r) are compared. Tested methods include the evaluation of the Kirkwood factor, fluctuations of the total dipole moment, and a two-center potential correlation formula to obtain the dielectric constant through effective interactions. With no coupling to the "surrounding," the different methods give consistent estimates of the dielectric constant. Adding a coupling to the surrounding gives large size dependencies and the two-center potential correlation formula breaks down. For low dipole moments, there is a good agreement in the dielectric constant with previous studies.

摘要

本文在超球几何 S(3) 中研究了 Stockmayer 流体的静态介电特性。比较了获得静态介电常数 ε(r) 的不同方法。测试的方法包括 Kirkwood 因子的评估、总偶极矩的涨落以及通过有效相互作用获得介电常数的双中心势相关公式。在没有与“周围环境”耦合的情况下,不同的方法给出了介电常数的一致估计。添加与周围环境的耦合会导致较大的尺寸依赖性,并且双中心势相关公式会失效。对于低偶极矩,与以前的研究相比,介电常数有很好的一致性。

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