像电荷、界面电荷离散性和表面粗糙度对球形双电层zeta电位的影响
Effects of image charges, interfacial charge discreteness, and surface roughness on the zeta potential of spherical electric double layers
摘要：
我们调查的图像电荷，界面电荷的离散性，和表面粗糙度的影响，在电解质溶液中的球形双电层与二价反离子的设置的原始模型。通过使用蒙特卡罗模拟和图像电荷法，zeta电位的分布和积分电荷分布函数计算不同的表面电荷强度和盐浓度。系统地比较了三种不同的界面电荷模型：1）均匀表面电荷的SURF 1，2）界面上离散点电荷的SURF 2，3）离散界面电荷和有限排斥体积的SURF 3。通过比较积分电荷分布函数（ICDF）和电位分布，我们认为在离大离子表面一个离子直径处的电位是确定zeta电位的合适位置。在SURF 2模型中，我们发现镜像电荷效应强烈地增强了界面一价电荷的电荷反转，而强烈地抑制了界面多价电荷的电荷反转。对于SURF 3，图像电荷效应变得小得多。最后，图像电荷的行动，我们发现，排除体积（SURF 3）抑制电荷反转单价界面电荷和增强电荷反转多价界面电荷。总的来说，我们的结果表明，所有这些方面，即，镜像电荷、界面电荷的离散性、它们的排斥体积对zeta电位以及双电层的结构具有显著的影响。
英文摘要：
We investigate the effects of image charges, interfacial charge discreteness, and surface roughness on spherical electric double layers in electrolyte solutions with divalent counter-ions in the setting of the primitive model. By using Monte Carlo simulations and the image charge method, the zeta potential profile and the integrated charge distribution function are computed for varying surface charge strengths and salt concentrations. Systematic comparisons were carried out between three distinct models for interfacial charges: 1) SURF1 with uniform surface charges, 2) SURF2 with discrete point charges on the interface, and 3) SURF3 with discrete interfacial charges and finite excluded volume. By comparing the integrated charge distribution function (ICDF) and potential profile, we argue that the potential at the distance of one ion diameter from the macroion surface is a suitable location to define the zeta potential. In SURF2 model, we find that image charge effects strongly enhance charge inversion for monovalent interfacial charges, and strongly suppress charge inversion for multivalent interfacial charges. For SURF3, the image charge effect becomes much smaller. Finally, with image charges in action, we find that excluded volumes (in SURF3) suppress charge inversion for monovalent interfacial charges and enhance charge inversion for multivalent interfacial charges. Overall, our results demonstrate that all these aspects, i.e., image charges, interfacial charge discreteness, their excluding volumes have significant impacts on the zeta potential, and thus the structure of electric double layers.
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