论文标题

介电响应与短静电静电学

Dielectric response with short-ranged electrostatics

论文作者

Cox, Stephen J.

论文摘要

极性液体的介电性质基于其充当有用的溶剂的大部分能力,但其描述因偶性相互作用的长度性质而变得复杂。这在分子模拟中常用的周期性边界条件下尤其明显。在本文中,研究了完全短距离的水模型的介电性能。这是在局部分子场理论(LMFT)的框架内完成的,该理论提供了良好的静电静电治疗。这种短距离的模型在许多计数上都具有出色的表现,并且很容易考虑其明显的缺点。这些结果不仅为LMFT提供了支持作为理解溶剂化行为的方法,而且与基于液体结构局部描述开发相互作用电位的人有关。

The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic boundary conditions commonly used in molecular simulations. In this article, the dielectric properties of a water model whose intermolecular electrostatic interactions are entirely short-ranged are investigated. This is done within the framework of local molecular field theory (LMFT), which provides a well controlled mean-field treatment of long-ranged electrostatics. This short-ranged model gives a remarkably good performance on a number of counts, and its apparent shortcomings are readily accounted for. These results not only lend support to LMFT as an approach for understanding solvation behavior, but are relevant to those developing interaction potentials based on local descriptions of liquid structure.

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