Kalyuzhnyi Yurij V, Nezbeda Ivo, Cummings Peter T
Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii St., Lviv 79011, Ukraine.
Soft Matter. 2020 Apr 14;16(14):3456-3465. doi: 10.1039/c9sm02309g. Epub 2020 Mar 23.
An analytic theory for the structure and thermodynamics of two-component mixtures of patchy and spherical colloids is developed. The theory is based on an analytical solution of the multidensity Ornstein-Zernike equation supplemented by the associative Percus-Yevick closure relations. We derive closed-form analytic expressions for the partial structure factors and thermodynamic properties using the energy route for the model with arbitrary number of patches and any hard-sphere size ratio of the particles. To assess the accuracy of the theoretical predictions we compare them against existing and newly generated set of computer simulation data. In our numerical calculations we consider the model with equal hard-sphere sizes and one patch. Very good agreement between results of the theory and simulation for the pair correlation functions, excess internal energy and pressure is observed for almost all values of the system density, temperature and composition studied. Only in the region of low concentrations of spherical colloids the theoretical results become less accurate.
我们发展了一种关于补丁状和球形胶体二元混合物的结构与热力学的解析理论。该理论基于多维密度奥恩斯坦 - 泽尔尼克方程的解析解，并辅以关联珀库斯 - 耶维克封闭关系。我们通过能量路径，为具有任意数量补丁以及任意粒子硬球尺寸比的模型，推导了部分结构因子和热力学性质的闭式解析表达式。为评估理论预测的准确性，我们将其与现有的以及新生成的计算机模拟数据集进行比较。在数值计算中，我们考虑硬球尺寸相等且有一个补丁的模型。对于所研究的系统密度、温度和组成几乎所有的值，理论结果与模拟结果在对关联函数、过量内能和压力方面都观察到了非常好的一致性。仅在球形胶体低浓度区域，理论结果的准确性有所降低。
