Three-body potential amongst similarly or differently charged cylinder colloids immersed in a simple electrolyte solution
Three-body potential amongst similarly or differently charged cylinder colloids immersed in a simple electrolyte solution
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浸入简单电解质溶液中的类似或不同电荷的圆柱体胶体之间的三体电势
DOI：
10.1088/1742-5468/2015/11/p11030
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发表时间：
2015-11
影响因子：
2.4
通讯作者：
Zhou S.
中科院分区：
文献类型：
--
作者：
Zhou S.
对浸入 1:1 电解质溶液中的三种带相似或不同电荷的圆柱体胶体进行 2D 经典密度泛函理论 (CDFT) 计算。从计算的总势信息中提取三体势，对三体势得出的主要结论总结如下：（i）表明即使在仅涉及1：1电解质溶液且耦合参数小于1.0的静电系统中，其中泊松-玻尔兹曼方程（PBE）通常被认为是可靠的，PBE预测的三体势与CDFT计算的结果部分冲突，而CDFT计算在定性上一致在类似情况下进行计算机模拟； (ii) CDFT三体势的特点是，即使在1:1电解质溶液中，在短距离处也存在排斥力，加上吸引力，或者在远距离处也存在排斥力(取决于溶液条件)，在较长距离处连续衰减至零，并且随着反离子直径的增大，吸引力趋于变弱； (iii) 给定三个活塞杆上恒定的总表面电荷大小，当三个活塞杆带类似电荷时，三体电势趋于变得不那么排斥，反之，当三个活塞杆带不同电荷时，三体势趋于变得不那么有吸引力； (iv)当三杆系统带不同电荷时，三体电势对反离子直径相对不敏感。基于对 CDFT 计算的盐离子 3D 密度分布的分析，上述发现可以通过聚集排斥效应增强的“氢键”型机制来解释。
2D classical density functional theory (CDFT) calculations are performed for three similarly or differently charged cylinder colloids immersed in a 1 : 1 electrolyte solution. Three-body potential is extracted from the calculated grand potential information and main conclusions reached for the three-body potential are summarized as follows: (i) It is indicated that even in the electrostatic systems only involved with the 1 : 1 electrolyte solution and characterized with coupling parameters less than 1.0, wherein the Poisson–Boltzmann equation (PBE) is generally believed to be reliable, the PBE predicts the three-body potential to be in partial conflict with those calculated by the CDFT, whereas the CDFT calculations are in qualitative agreement with computer simulations in similar situations; (ii) The CDFT three-body potential is characterized with a repulsion at short distances plus an attraction even in the 1 : 1 electrolyte solution or a repulsion at large distances (depending on solution conditions) and a continuous decay to zero at longer distances, and the attraction tends to become weaker with the counter-ion diameter; (iii) Given a constant total surface charge magnitude on the three cylinder rods, the three-body potential tends to become less repulsive when the three rods are similarly charged, and conversely, tends to be less attractive when the three rods are differently charged; and (iv) When the three-rod system is differently charged, the three-body potential is relatively insensitive to the counter-ion diameter. Based on analysis of the 3D density profiles of the salt ions calculated by the CDFT, the above findings are explained by a ‘hydrogen-bond’ type mechanism augmented by an aggregation repulsion effect.
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影响因子：
1.8
作者：
Netz, RR
通讯作者：
Netz, RR
DOI：
10.1103/physreve.69.061407
发表时间：
2004-06
期刊：
Physical review. E, Statistical, nonlinear, and soft matter physics
影响因子：
--
作者：
Antti-Pekka Hynninen;M. Dijkstra;R. V. Roij
通讯作者：
Antti-Pekka Hynninen;M. Dijkstra;R. V. Roij
DOI：
10.1088/1742-5468/2014/03/p03006
发表时间：
2014-03
期刊：
Journal of Statistical Mechanics: Theory and Experiment
影响因子：
--
作者：
A. E. González
通讯作者：
A. E. González
影响因子：
15.6
作者：
K. Kornev;I. Shingareva;A. Neimark
通讯作者：
K. Kornev;I. Shingareva;A. Neimark
影响因子：
4.4
作者：
Jianzhong Wu;D. Bratko;H. Blanch;J. Prausnitz
通讯作者：
Jianzhong Wu;D. Bratko;H. Blanch;J. Prausnitz