González-Mozuelos P, Yeom M S, Olvera de la Cruz M
Departamento de Física, Centro de Investigación y de Estudios Avanzados del IPN, A.P. 14-740, 07000 México D.F., Mexico.
Eur Phys J E Soft Matter. 2005 Feb;16(2):167-78. doi: 10.1140/epje/e2005-00018-9. Epub 2005 Feb 22.
We study small rod-like molecular electrolytes solutions with their corresponding atomic counterions. The asymptotic length scales (decay length and wavelength) of the structural correlations are analyzed using the formalism of the dressed interaction site theory (DIST). The correlation functions are determined using the reference interaction site model equation complemented with a mixed approach in which the hypernetted-chain closure is used for the repulsive interactions, and the mean spherical approximation is used for the attractive interactions. The results from this scheme are in good agreement with the Monte Carlo computer simulations reported here. The asymptotic properties of the correlation functions of this molecular system are compared against those corresponding to two related simple (atomic) electrolyte models. The main conclusion is that the molecular structure of the ions lowers by two orders of magnitude the concentration at which the transition from monotonic to oscillatory decay occurs.
我们研究了具有相应原子抗衡离子的小棒状分子电解质溶液。使用修饰相互作用位点理论(DIST)的形式主义来分析结构相关性的渐近长度尺度(衰减长度和波长)。相关函数是通过参考相互作用位点模型方程并辅以混合方法确定的,其中超网链闭合用于排斥相互作用,平均球近似用于吸引相互作用。该方案的结果与本文报道的蒙特卡罗计算机模拟结果吻合良好。将该分子系统相关函数的渐近性质与对应于两个相关简单(原子)电解质模型的性质进行了比较。主要结论是,离子的分子结构使从单调衰减到振荡衰减发生转变的浓度降低了两个数量级。