2016/03/01 by John P. Kastelic, M. Kastelic, Yu. V. Kalyuzhnyi +2
Engineering · Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Condensed matter physics #Hard spheres #Isobaric process #Isothermal process #Material Dynamics and Properties #Materials science #Molecule #Monte Carlo method #Phase Equilibria and Thermodynamics #Physics #SPHERES #Spherical model #Thermodynamics #Work (physics) #cond-mat.soft
paper · pdf · doi:10.5488/cmp.19.23801
published as Condens. Matter Phys., 2016, vol. 19, No. 2, 23801 · 12 pages, 5 figures
openalex publication_date 2016/03/01 · arxiv created 2016/03/23 · arxiv updated 2016/03/24 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the fused-sphere particles. The model can be used to study the non-spherical (or dimerized) proteins in solution. Thermodynamic quantities of the system are calculated using a modification of Wertheim's thermodynamic perturbation theory and the results compared with new Monte Carlo simulations under isobaric-isothermal conditions. In particular, we are interested in the liquid-liquid phase separation in such systems. The model fluid serves to evaluate the effect of the shape of the molecules, changing from spherical to more elongated (two fused spheres) ones. The results indicate that the effect of the non-spherical shape is to reduce the critical density and temperature. This finding is consistent with experimental observations for the antibodies of non-spherical shape.