A polarizable continuum model for molecules at spherical diffuse interfaces
A polarizable continuum model for molecules at spherical diffuse interfaces
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DOI：
10.1063/1.4943782
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发表时间：
2016-03-28
影响因子：
4.4
通讯作者：
Frediani, Luca
中科院分区：
文献类型：
--
作者：
Di Remigio, Roberto;Mozgawa, Krzysztof;Frediani, Luca
我们提出了极化连续统模型（PCM）的扩展，以模拟具有球形对称的扩散界面（如纳米液滴和胶束）中的溶剂效应。我们导出了具有球对称的空间变化介质介电常数的格林函数的形式，并利用一般介质环境下PCM的积分方程形式，将溶剂化问题转化为连续介质溶剂化框架。这使得在液滴、胶束或膜等非均匀介质环境中研究离子和分子的溶剂化，同时保持连续介质溶剂化模型在计算上的吸引力。我们详细描述了我们的实现，既用于格林函数的计算，也用于其在PCM静电问题中的后续应用。将该模型应用于几个测试体系，主要分析了界面曲率对溶剂化热力学的影响。(C) 2016 AIP出版有限责任公司
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.