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A polarizable continuum model for molecules at spherical diffuse interfaces

机译:球形扩散界面上分子的可极化连续体模型

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We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green's function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation problem into a continuum solvation framework. This allows the investigation of the solvation of ions and molecules in nonuniform dielectric environments, such as liquid droplets, micelles or membranes, while maintaining the computationally appealing characteristics of continuum solvation models. We describe in detail our implementation, both for the calculation of the Green's function and for its subsequent use in the PCM electrostatic problem. The model is then applied on a few test systems, mainly to analyze the effect of interface curvature on solvation energetics. (C) 2016 AIP Publishing LLC.
机译:我们提出了可极化连续体模型(PCM)的扩展,以模拟具有球形对称性的扩散界面(例如,纳米液滴和胶束)上的溶剂效应。我们推导了具有球形对称性的空间变化介电常数的格林函数的形式,并针对一般介电环境利用了PCM的积分方程形式,将溶剂化问题重铸为连续溶剂化框架。这允许在不均匀的介电环境(例如液滴,胶束或膜)中研究离子和分子的溶剂化,同时保持连续溶剂化模型的计算吸引力。我们将详细描述我们的实现,包括格林函数的计算及其在PCM静电问题中的后续使用。然后将该模型应用于一些测试系统,主要分析界面曲率对溶剂化能量的影响。 (C)2016 AIP出版有限责任公司。

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