Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results,Soft Matter

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Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results
Soft Matter ( IF 2.9 ) Pub Date : 2021-3-1 , DOI: 10.1039/d0sm02284e
Yurij V. Kalyuzhnyi _{1,

2,

3,

4,

5} , Ivo Nezbeda _{4,

5,

6,

7,

8} , Peter T. Cummings _{9,

10,

11,

12}

Affiliation

Thermodynamic properties and structure of binary mixtures of patchy and spherical colloids are studied using a recently developed theory [Y. V. Kalyuzhnyi, et al., Soft Matter, 2020, 16, 3456]. The theory is based on a solution of the multidensity Ornstein–Zernike equation and provides completely analytical expressions for the structure factors of these systems and for all their major thermodynamical quantities. The considered mixtures are made up of particles of different size and with a different number of patches. A set of molecular simulation data has been generated to enable a systematic comparison and to access thus accuracy of the theoretical predictions. In general, the predictions of the theory appear to be in good agreement with computer simulation data. For the models with a lower number of patches (n_p = 1, 2) the theoretical results show very good accuracy. Less accurate are the predictions for the four-patch versions of the model. While theoretical results for the radial distribution functions are, generally, relatively accurate for all the models, results for thermodynamics deteriorate with increasing concentration of the spherical colloids. Possible ways to improve the theory are briefly outlined.

中文翻译：

球形和片状胶体混合物的积分方程理论。2.数值结果

使用最近开发的理论[YV Kalyuzhnyi等，研究了斑驳和球形胶体的二元混合物的热力学性质和结构。，软物质，2020年，16，3456]。该理论基于多密度Ornstein-Zernike方程的解，并为这些系统的结构因子及其所有主要热力学量提供了完整的解析表达式。所考虑的混合物由大小不同且贴剂数量不同的颗粒组成。已经产生了一组分子模拟数据，以进行系统的比较并因此获得理论预测的准确性。通常，该理论的预测似乎与计算机模拟数据非常吻合。对于补丁数量较少的模型（n _p= 1、2）理论结果显示出非常好的准确性。对模型的四补丁版本的预测准确性较差。虽然对于所有模型而言，径向分布函数的理论结果通常都相对准确，但是随着球形胶体浓度的增加，热力学的结果也会变差。简要概述了改进理论的可能方法。

更新日期：2021-03-04

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