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作为密度和极化函数的极性流体的高斯场模型:迈向水模型。

Gaussian field model for polar fluids as a function of density and polarization: Toward a model for water.

机构信息

CNRS, UMR 7600, LPTMC, F-75005 Paris, France and Sorbonne Universités, UPMC Université Paris 06, UMR 7600, LPTMC, F-75005 Paris, France.

出版信息

J Chem Phys. 2018 Mar 14;148(10):104504. doi: 10.1063/1.5012828.

Abstract

This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem from nanometric correlations between molecules. It allows us to study the effects of coupling terms between density and polarization on the structure of the fluid. Despite the simplicity of such a model, it can capture some interesting features of the response functions of water such as the quasi-resonant longitudinal dielectric susceptibility or the presence of two maxima in the structure factor. Explicit models of water generate high computational cost and implicit models sometimes fail to properly treat the electrostatic interactions. A Gaussian field theory could therefore be an interesting alternative to describe water.

摘要

这项工作涉及到一个简单的极性流体模型,一个基于过剩密度和极化的高斯场模型。它是一个实现相关液体介电特性的便利框架,这些特性源于分子之间的纳米级相关性。它允许我们研究密度和极化之间的耦合项对流体结构的影响。尽管这种模型很简单,但它可以捕捉到水的响应函数的一些有趣特征,例如准共振纵向介电常数或结构因子中存在两个最大值。水的显式模型会产生高计算成本,而隐式模型有时无法正确处理静电相互作用。因此,高斯场理论可能是描述水的一种有趣的替代方法。

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