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Dielectric response with short-ranged electrostatics.
Proceedings of the National Academy of Sciences of the United States of America ( IF 11.1 ) Pub Date : 2020-08-18 , DOI: 10.1073/pnas.2005847117
Stephen J Cox 1
Affiliation  

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 also are relevant to those developing interaction potentials based on local descriptions of liquid structure.



中文翻译:

短距离静电的介电响应。

极性液体的介电性质增强了它们用作有用溶剂的能力,但由于偶极相互作用的长期性质,其描述变得复杂。这在分子模拟中通常使用的周期性边界条件下尤其明显。在本文中,研究了分子间静电相互作用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,该理论提供了对长距离静电的良好控制的平均场处理。这种短距离模型在许多方面都具有非常出色的性能,并且很容易解决其明显的缺点。这些结果不仅为LMFT提供了一种理解溶剂化行为的方法,

更新日期:2020-08-19
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