Amokrane S, Ayadim A, Malherbe J G
Physique des Liquides et Milieux Complexes, Faculté des Sciences et de Technologie Université Paris XII, 61 Avenue du Général de Gaulle, 94010 Créteil Cedex, France.
J Chem Phys. 2005 Nov 1;123(17):174508. doi: 10.1063/1.2102891.
A simple modification of the reference hypernetted chain (RHNC) closure of the multicomponent Ornstein-Zernike equations with bridge functions taken from Rosenfeld's hard-sphere bridge functional is proposed. Its main effect is to remedy the major limitation of the RHNC closure in the case of highly asymmetric mixtures--the wide domain of packing fractions in which it has no solution. The modified closure is also much faster, while being of similar complexity. This is achieved with a limited loss of accuracy, mainly for the contact value of the big sphere correlation functions. Comparison with simulation shows that inside the RHNC no-solution domain, it provides a good description of the structure, while being clearly superior to all the other closures used so far to study highly asymmetric mixtures. The generic nature of this closure and its good accuracy combined with a reduced no-solution domain open up the possibility to study the phase diagram of complex fluids beyond the hard-sphere model.
提出了一种对多组分奥恩斯坦-泽尔尼克方程的参考超网链（RHNC）封闭的简单修正，其中桥函数取自罗森菲尔德的硬球桥泛函。其主要作用是弥补RHNC封闭在高度不对称混合物情况下的主要局限性——即存在无解的宽填充分数域。修正后的封闭方法速度也更快，同时复杂度相似。这是在精度损失有限的情况下实现的，主要是针对大球体相关函数的接触值。与模拟结果的比较表明，在RHNC无解域内，它能很好地描述结构，同时明显优于迄今为止用于研究高度不对称混合物的所有其他封闭方法。这种封闭方法的通用性及其良好的精度，再加上缩小的无解域，为研究超越硬球模型的复杂流体相图开辟了可能性。
