2014/02/19 by Achille Giacometti, Christoph Gogelein, Christoph Gögelein +6
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Computer science #Geometry #Integral equation #Isotropy #Janus #Limit (mathematics) #Material Dynamics and Properties #Mathematical analysis #Mathematics #Perturbation theory (quantum mechanics) #Physics #Pickering emulsions and particle stabilization #Quantum mechanics #Square (algebra) #Statistical physics #Surfactants and Colloidal Systems #cond-mat.soft
paper · pdf · doi:10.1063/1.4866899
published as J. Chem. Phys. 140, 094104-1/094104-17 (2014) · 21 pages, 10 figures, JCP to appear
arxiv created 2014/02/19 · openalex publication_date 2014/03/06 · arxiv updated 2016/04/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Building upon past work on the phase diagram of Janus fluids [F. Sciortino, A. Giacometti, and G. Pastore, Phys. Rev. Lett. 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 anisotropic reference bridge function.