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Interaction between Charged Cylinders in Electrolyte Solution; Excluded Volume Effect
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.jpcb.7b05444 Beibei Huang 1 , Stefano Maset 2 , Klemen Bohinc 3
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.jpcb.7b05444 Beibei Huang 1 , Stefano Maset 2 , Klemen Bohinc 3
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Electrostatic interactions govern the physical properties of charged cylindrical structures in electrolyte solutions. Besides the surface charge on the cylinders, another factor influencing the electrostatic interactions are the mobile ions. The finite size of the mobile ions is included by the excluded volume effect within the lattice statistics, while the electrostatic interactions are considered by means of the mean electrostatic field. In this article we consider charged parallel cylinders embedded into an electrolyte solution of mobile monovalent ions. A modified nonlinear Poisson–Boltzmann equation is proposed via variational procedure, and we implement the finite element method to solve it numerically. Excluded volume effect of the system containing two and multiple charged parallel cylinders are taken into account. Numerical results show that the excluded volume effect decreases the concentration of counterion and increases the electrostatic potential near the charged cylinders. The angular distribution of counterion around the particular cylinder is asymmetric. The study of the electrostatic interaction between two parallel equally charged cylinders reveals that an increase in the free energy is seen when the ionic strength is decreased. The free energy decreases as a function of the cylinders separation distance. On the contrary for two oppositely charged cylinders, the free energy increases with increasing cylinder separation distance, while for two cylinders with different charged density it shows nonmonotonic variation with the increasing cylinders separation distance.
中文翻译：
电解液中带电圆筒之间的相互作用；排除体积效应
静电相互作用控制着电解质溶液中带电圆柱形结构的物理性质。除了圆柱体上的表面电荷外，影响静电相互作用的另一个因素是移动离子。流动离子的有限大小包含在晶格统计内的排除体积效应中，而静电相互作用是通过平均静电场考虑的。在本文中，我们考虑嵌入带电单价离子电解质溶液的带电平行圆柱体。通过变分程序提出了一种改进的非线性泊松-玻尔兹曼方程，并采用了有限元方法对其进行了数值求解。考虑了包含两个和多个带电平行圆柱体的系统的排除体积效应。数值结果表明，排除的体积效应降低了抗衡离子的浓度，并增加了带电圆柱体附近的静电势。围绕特定圆柱体的抗衡离子的角度分布是不对称的。对两个平行的等电荷圆柱体之间的静电相互作用的研究表明，当离子强度降低时，自由能会增加。自由能根据气缸分离距离而降低。相反，对于两个带相反电荷的气缸，自由能随气缸间隔距离的增加而增加，而对于两个带密度不同的气缸，其自由度随气缸间隔距离的增加而呈现非单调变化。
更新日期：2017-09-19
中文翻译：
电解液中带电圆筒之间的相互作用；排除体积效应
静电相互作用控制着电解质溶液中带电圆柱形结构的物理性质。除了圆柱体上的表面电荷外，影响静电相互作用的另一个因素是移动离子。流动离子的有限大小包含在晶格统计内的排除体积效应中，而静电相互作用是通过平均静电场考虑的。在本文中，我们考虑嵌入带电单价离子电解质溶液的带电平行圆柱体。通过变分程序提出了一种改进的非线性泊松-玻尔兹曼方程，并采用了有限元方法对其进行了数值求解。考虑了包含两个和多个带电平行圆柱体的系统的排除体积效应。数值结果表明，排除的体积效应降低了抗衡离子的浓度，并增加了带电圆柱体附近的静电势。围绕特定圆柱体的抗衡离子的角度分布是不对称的。对两个平行的等电荷圆柱体之间的静电相互作用的研究表明，当离子强度降低时，自由能会增加。自由能根据气缸分离距离而降低。相反，对于两个带相反电荷的气缸，自由能随气缸间隔距离的增加而增加，而对于两个带密度不同的气缸，其自由度随气缸间隔距离的增加而呈现非单调变化。
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