CNRS, UMR 7600, LPTMC, F-75005 Paris, France.
School of Mathematics and Physics, University of Lincoln, Lincoln LN6 7TS, United Kingdom.
J Chem Phys. 2019 Mar 7;150(9):094507. doi: 10.1063/1.5080183.
The goal of this work is to propose a simple continuous model that captures the dielectric properties of water at the nanometric scale. We write an electrostatic energy as a functional of the polarisation field containing a term in P and non-local Gaussian terms. Such a hamiltonian can reproduce two key properties of water: the saturation of the polarisation response of water in the presence of a strong electrostatic field and the nanometric dipolar correlations of the solvent molecules modifying the long range van der waals interaction. This model explores thus two fundamental aspects that have to be included in implicit models of electrolytes for a relevant description of electrostatic interactions at nanometric scales.
这项工作的目的是提出一个简单的连续模型,以捕捉纳米尺度下水的介电特性。我们将静电能写为包含极化场的泛函,其中包含 P 和非局部高斯项。这样的哈密顿量可以再现水的两个关键性质:在强电场存在下,水的极化响应的饱和以及溶剂分子的纳米级偶极相关,从而改变长程范德华相互作用。因此,该模型探讨了在电解质的隐式模型中必须包含的两个基本方面,以在纳米尺度上对静电相互作用进行相关描述。