.png){kind=icon}
返回
A polarizable continuum model for molecules at spherical diffuse interfaces
.png){kind=icon}
OA
AI
DOI：10.1063/1.4943782.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
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.
Keyword:
NONLOCAL DIELECTRIC FUNCTION
ANISOTROPIC INTERFACES
2ND-HARMONIC SPECTROSCOPY
LIQUID/VAPOR INTERFACE
DYNAMICS SIMULATIONS
IMAGE POTENTIALS
SOLVATION MODEL
IONIC-SOLUTIONS
POINT CHARGES
AIR-WATER
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
Catalytic Hydrolysis of Tricresyl Phosphate by Ruthenium (III) Hydroxide and Iron (III) Hydroxide towards Sensing Application.png)
SensorsOAAI
SensorsIF0
OAAI分享收藏A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics可极化连续体模型的新积分方程形式主义: 理论背景及其在各向同性和各向异性电介质中的应用
OAAI
OAAI分享收藏分享收藏
查看更多内容