INTEGRAL-EQUATION THEORY FOR CHARGED LIQUIDS - MODEL 2-2 ELECTROLYTES AND THE BRIDGE FUNCTION
INTEGRAL-EQUATION THEORY FOR CHARGED LIQUIDS - MODEL 2-2 ELECTROLYTES AND THE BRIDGE FUNCTION
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DOI：
10.1063/1.463491
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发表时间：
1992-11-15
影响因子：
4.4
通讯作者：
HAYMET, ADJ
中科院分区：
文献类型：
--
作者：
DUH, DM;HAYMET, ADJ
本文详细研究了2-2型电解质的积分方程理论。在该模型电解质中，离子被假设为相同的大小，并通过连续的势能相互作用，该势能在大距离处表现为库仑势，在短距离处表现为逆九次方排斥。离子嵌入在固定介电常数的介电连续体中，这里取为78.3 ε 0，以模拟25 ℃下的水。该模型的桥函数作为浓度的函数进行了研究（a）六个建议的封闭，和（B）通过“精确”反演的数据从计算机模拟。一个建议的封闭来自检查的倒桥功能产生良好的一致性与计算机模拟的预测。我们强调的重要性，选择一个“优化”的长程电位，而不是传统的库仑选择。一个简单的函数形式的桥函数的结果，从这种优化选择的长程电位。
The integral equation theory for a model 2-2 electrolyte is studied in detail. In this model electrolyte, the ions are assumed to be the same size, and interact via a continuous potential energy which behaves as the Coulomb potential at large distances and an inverse ninth power repulsion at short distances. The ions are embedded in a dielectric continuum of fixed dielectric constant, here taken to be 78.3 epsilon0 in order to model water at 25-degrees-C. The bridge function for this model is studied as a function of concentration (a) for six proposed closures, and (b) via "exact" inversion of data from computer simulations. A proposed closure derived from examination of the inverted bridge function yields predictions in good agreement with computer simulations. We emphasize the importance of choosing an "optimized" long-range potential, as opposed to the traditional Coulomb choice. A simple functional form for the bridge function results from this optimized choice of long-range potential.