Analysis of the bulk and surface-induced structure of electrolyte solutions using integral equation theories
Analysis of the bulk and surface-induced structure of electrolyte solutions using integral equation theories
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DOI：
10.1006/jcph.1996.0055
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发表时间：
1996-03-01
影响因子：
4.1
通讯作者：
Berard, DR
中科院分区：
文献类型：
--
作者：
Kinoshita, M;Berard, DR
我们已经开发出强大的和有效的数值方法来解决电解质溶液的积分方程理论。这些方法是混合动力的Newton-Raphson和Picard迭代，并已获得作为扩展版本的纯溶剂的方法，通过解决非平凡的问题所造成的列入离子。被认为是散装电解质和电解质附近的惰性和金属表面。本文将以前导出的平面壁面附近单组分流体的基本方程推广到多组分流体。雅可比矩阵的元素的解析表达式安排在紧凑的形式。一个显着的特点，该方法的表面问题是，雅可比矩阵是确定只有从散装性能。讨论了一些特殊的处理，需要考虑的不对称阴离子和阳离子。这些方法已被证明使用全参考超网链理论的各种大小的离子在广泛的离子浓度。(C)出版社：Academic Press，Inc.
We have developed robust and efficient numerical methods for solving integral equation theories for electrolyte solutions. These methods are hybrids of Newton-Raphson and Picard iterations and have been obtained as extended versions of the previous methods for pure solvents by solving nontrivial problems posed by the inclusion of ions. Bulk electrolytes and electrolytes near both inert and metallic surfaces are considered. The basic equations previously derived for a one-component fluid near a planar wall are extended to a multicomponent fluid. Analytical expressions for elements of the Jacobian matrices are arranged in compact form. A striking feature of the method for surface problems is that the Jacobian is determined only from bulk properties. A discussion of some special treatments that need to be considered for asymmetric anions and cations is included. These methods have been demonstrated using the full reference hypernetted-chain theory for various sizes of ions in a wide range of ionic concentrations. (C) 1996 Academic Press, Inc.