Solution of the associative MSA for the patchy colloidal model with dipole-dipole interaction

• Published in: Journal of molecular liquids 2021-11, Vol.342, p.116956, Article 116956
• Main Authors: Kalyuzhnyi, Y.V., Patsahan, T., Holovko, M., Cummings, P.T.
• Format: Article
• Language: English
• Subjects: Associative fluids; Computer simulation; Dielectric constant; Dipolar hard spheres; Mean spherical approximation; Orientationally invariant expansions; Patchy colloids
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.116956

•Solution of the associative MSA for the patchy colloidal model with dipole–dipole interaction is derived.•This solution is used to build exponential approximation and reference associative MSA.•A set of exact Monte Carlo simulation data for the water-like four-patch model is generated.•Predictions of the reference associative MSA are in a good agreement with Monte Carlo predictions.•Possible extensions of the theory are briefly outlined. An analytical solution of the associative mean spherical approximation (AMSA) for the hard-sphere multi-patch colloidal model with dipole–dipole interaction is derived. The solution is obtained using the Baxter factorization method following the scheme developed by Blum and co-workers to treat nonspherical interactions. This solution is used to build two more approximations: the exponential approximation (EXPA) and the reference AMSA. To access the accuracy of the theoretical predictions we have generated a set of exact computer simulation data for the water-like model with four tetrahedrally arranged patches and compare them against the corresponding theoretical results for the structure, excess internal energy and dielectric constant. Predictions of the reference AMSA are in a good agreement with Monte Carlo predictions. EXPA and AMSA appear to be less accurate with the accuracy of the AMSA similar to that of the regular MSA for the hard-sphere dipolar fluid. Possible extensions of the theory are briefly outlined.