期刊
MOLECULAR PHYSICS
卷 113, 期 8, 页码 871-879出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2014.985753
关键词
charge reversal; surface charge amplification; planar electric double layer; density functional theory; 64.70.pv; 82.70.-y; 61.20.Gy
资金
- National Research Foundation of Korea (NRF) - Ministry of Education, Science and technology [2013-0337]
- Nuclear Research and Development Programs [2102M2A2A6025826]
- National Research Foundation of Korea [2012M2A2A6004260, 2011-0021133] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
We have studied the structure of the electrolytes with asymmetries in charge and size near a charged planar electric double layer by a density functional theory. In the present theory, the hard-sphere contribution has been approximated as the direct pair correlation function with the coupling parameter, whereas the electronic contribution has been approximated as the mean-spherical approximation in the bulk phase. This theoretical approach for the size-symmetric and size-asymmetric electrolytes displays a good agreement with the simulation results over a wide range of surface charge densities and electrolyte concentrations. However, the accuracy between the present theory and the simulation results slightly deteriorates for the highly size-asymmetric electrolytes and the multivalent electrolytes. In these cases, the performance of the present theory is comparable to those of the simplified extension of the Poisson-Boltzmann theory and the modified Poisson-Boltzmann theory. The calculated result indicates that the surface charge distribution function, which was introduced as an indicator for studying the charge reversal, layering effect, and surface charge amplification in a planar electric double layer, describes the electronic properties of a planar electric double layer well.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据