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

0553592 - ÚCHP 2022 RIV GB eng J - Journal Article
Kalyuzhnyi, Yu. V. - Nezbeda, Ivo - Cummings, P.T.
Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results.
Soft Matter. Roč. 17, č. 12 (2021), s. 3513-3519. ISSN 1744-683X. E-ISSN 1744-6848
R&D Projects: GA ČR(CZ) GA20-06825S
Institutional support: RVO:67985858
Keywords : directional attractive forces * thermodynamic perturbation-theory * primitive models
OECD category: Physical chemistry
Impact factor: 4.046, year: 2021
Method of publishing: Open access with time embargo

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 (np = 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.
Permanent Link: http://hdl.handle.net/11104/0328355