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广义逆斑块胶体模型

Generalized inverse patchy colloid model.

作者信息

Stipsitz Monika, Kahl Gerhard, Bianchi Emanuela

机构信息

Institute for Theoretical Physics, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria.

Institute for Theoretical Physics and Center for Computational Materials Science (CMS), Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria.

出版信息

J Chem Phys. 2015 Sep 21;143(11):114905. doi: 10.1063/1.4930600.

Abstract

We generalize the inverse patchy colloid model that was originally developed for heterogeneously charged particles with two identical polar patches and an oppositely charged equator to a model that can have a considerably richer surface pattern. Based on a Debye-Hückel framework, we propose a coarse-grained description of the effective pair interactions that is applicable to particles with an arbitrary patch decoration. We demonstrate the versatility of this approach by applying it to models with (i) two differently charged and/or sized patches, and (ii) three, possibly different patches.

摘要

我们将最初为具有两个相同极性斑块和一个带相反电荷赤道的异质带电粒子开发的逆补丁胶体模型推广到一个表面图案丰富得多的模型。基于德拜-休克尔框架,我们提出了一种适用于具有任意斑块装饰的粒子的有效对相互作用的粗粒度描述。我们通过将其应用于以下模型来证明这种方法的通用性:(i) 两个带不同电荷和/或尺寸的斑块,以及 (ii) 三个可能不同的斑块。

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