From square-well to Janus: improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model
| Autor: | Francesco Sciortino, Achille Giacometti, Giorgio Pastore, Silvano Ferrari, Christoph Gögelein, Fred Lado |
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| Přispěvatelé: | Giacometti, Achille, Gögelein, Christoph, Lado, Fred, Sciortino, Francesco, Ferrari, Silvano, Pastore, Giorgio |
| Rok vydání: | 2014 |
| Předmět: |
Physics
Work (thermodynamics) Physics and Astronomy (all) Physical and Theoretical Chemistry integral equation theory Isotropy General Physics and Astronomy FOS: Physical sciences Function (mathematics) Condensed Matter - Soft Condensed Matter 16. Peace & justice Integral equation Square (algebra) Janus fluid Soft Condensed Matter (cond-mat.soft) Limit (mathematics) Statistical physics Janus Perturbation theory |
| Zdroj: | The Journal of chemical physics 140 (2014). doi:10.1063/1.4866899 info:cnr-pdr/source/autori:Giacometti, Achille; Goegelein, Christoph; Lado, Fred; Sciortino, Francesco; Ferrari, Silvano; Pastore, Giorgio/titolo:From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model/doi:10.1063%2F1.4866899/rivista:The Journal of chemical physics/anno:2014/pagina_da:/pagina_a:/intervallo_pagine:/volume:140 |
| ISSN: | 1089-7690 |
| Popis: | Building upon past work on the phase diagram of Janus fluids [Sciortino et al., Phys. Rev. Lett. \textbf{103}, 237801 (2009)], we perform a detailed study of integral equation theory of the Kern-Frenkel potential with coverage that is tuned from the isotropic square-well fluid to the Janus limit. An improved algorithm for the reference hypernetted-chain (RHNC) equation for this problem is implemented that significantly extends the range of applicability of RHNC. Results for both structure and thermodynamics are presented and compared with numerical simulations. Unlike previous attempts, this algorithm is shown to be stable down to the Janus limit, thus paving the way for analyzing the frustration mechanism characteristic of the gas-liquid transition in the Janus system. The results are also compared with Barker-Henderson thermodynamic perturbation theory on the same model. We then discuss the pros and cons of both approaches within a unified treatment. On balance, RHNC integral equation theory, even with an isotropic hard-sphere reference system, is found to be a good compromise between accuracy of the results, computational effort, and uniform quality to tackle self-assembly processes in patchy colloids of complex nature. Further improvement in RHNC however clearly requires an \emph{anisotropic} reference bridge function. Comment: 21 pages, 10 figures, JCP to appear |
| Databáze: | OpenAIRE |
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