Effective electrostatic forces between two neutral surfaces with atomic scale strip shape surface charge separation
Effective electrostatic forces between two neutral surfaces with atomic scale strip shape surface charge separation
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两个中性表面之间的有效静电力，具有原子级条形表面电荷分离
DOI：
10.1016/j.molliq.2020.113272
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发表时间：
2020-08
期刊：
影响因子：
--
通讯作者：
S. Zhou
中科院分区：
文献类型：
--
作者：
S. Zhou
利用经典密度泛函理论研究了原子尺度的条形表面电荷分离对1：1电解质溶液中两个整体中性表面间有效静电力（EEF）的影响.主要的新发现得到证实，并总结如下：（i）在较低的本体浓度，EEF总是吸引不对称的表面电荷图案和排斥对称的表面电荷图案。EEF的强度与条形畴宽和表面电荷密度强度呈正相关，且一般小于两个电荷相同的等电荷、相反电荷或相似电荷平面之间的EEF。(ii)随着体相浓度的增加，不对称的条状表面电荷模式诱导出两个排斥峰，在1倍离子直径和2倍离子直径表面间距附近的排斥峰强度分别与条状畴宽成负相关和正相关;第二个排斥峰的位置随着畴电荷强度的增加而减小。(iii)在较高的体相浓度下，对称的条形电荷图案诱导EEF曲线的两个吸引威尔斯井;一个位于大于离子尺寸的一倍且小于两倍的壁间距处，另一个大约为离子尺寸的2.75倍。(iv)考虑到体系更倾向于低能构型，计算结果表明，表面电荷分布不均匀或电荷起伏较大的胶体之间的有效斥力分别小于表面电荷分布均匀或电荷固定的胶体之间的有效斥力.所有的观察结果可以解释自洽使用的概念，如离子饱和吸附容量，吸附层的排列紧凑性，形成准氢键，和电荷反转。
By using classical density functional theory we investigate influences of atomic scale strip shape surface charge separation on the effective electrostatic force (EEF) between two overall neutral surfaces immersed in 1:1 electrolyte solution. Main novel findings are confirmed, and summarized as follows: (i) At lower bulk concentration, the EEF is always attractive for asymmetrical surface charge pattern and repulsive for symmetrical surface charge pattern. Strength of the EEF is positively correlated with the strip shape domain width and surface charge density intensity, and generally smaller than that of the EEF between two equally and oppositely or similarly charged planar surfaces with same surface charge intensity. (ii) With increasing of the bulk concentration, the asymmetrical strip shape surface charge pattern induces two repulsion peaks, strengths of the repulsion peaks around one times and double the ion diameter surface separation are negatively and positively correlated with the strip shape domain width, respectively; the second repulsion peak position reduces with the domain charge strength. (iii) At higher bulk concentration, the symmetrical strip shape charge pattern induces two attraction wells of the EEF curve; one positioned at wall separation larger than one times and smaller than double the ion size, the other approximately 2.75 times the ion size. (iv) Considering that systems favor low-energy configurations, the present calculations provide clear evidence that effective repulsion between colloids with non-uniform surface charge distribution or charge fluctuation is less than that with uniform surface charge distribution or with fixed charges, respectively. All of the observations can be explained self-consistently by using concepts such as ion saturation adsorption capacity, arrangement compactness of the adsorption layer, formation of quasi-hydrogen-bonding, and charge reversal.
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DOI：
10.1088/1742-5468/aaddb1
发表时间：
2018-10
期刊：
J. Stat. Mech.-Theory E
影响因子：
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作者：
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通讯作者：
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DOI：
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期刊：
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影响因子：
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DOI：
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发表时间：
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期刊：
Physica A: Statistical Mechanics and its Applications
影响因子：
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作者：
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DOI：
10.1063/1.5044391
发表时间：
2018-06
期刊：
The Journal of chemical physics
影响因子：
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作者：
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通讯作者：
A. Naji;Kasra Hejazi;Elnaz Mahgerefteh;R. Podgornik
DOI：
10.1021/acs.jpcb.8b04827
发表时间：
2018-07
期刊：
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影响因子：
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作者：
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通讯作者：
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