%0 Journal Article
%T Phase Diagram of a Reentrant Gel of Patchy Particles
%+ Dipartimento di Fisica [Roma La Sapienza]
%+ Laboratoire Charles Coulomb (L2C)
%A Roldan-Vargas, Sandalo
%A Smallenburg, Frank
%A Kob, Walter
%A Sciortino, Francesco
%< avec comité de lecture
%Z L2C:13-276
%@ 0021-9606
%J Journal of Chemical Physics
%I American Institute of Physics
%V 139
%N 24
%P 244910
%8 2013
%D 2013
%R 10.1063/1.4849115
%Z Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
%Z Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft]Journal articles
%X We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and compare our numerical results with predictions based on the analytical parameter-free Wertheim theory. We explore a wide range of the temperature-density-composition space that defines the three-dimensional phase diagram of the system. As a result, we delimit the region of thermodynamic stability of the fluid. We find that for a large region of the phase diagram the Wertheim theory is able to give a quantitative description of the system. For higher densities, our simulations show that the system is crystallizing into a BCC structure. Finally, we study the relaxation dynamics of the system by means of the density and temperature dependences of the diffusion coefficient. We show that there exists a density range where the system passes reversibly from a gel to a fluid upon both heating and cooling, encountering neither demixing nor phase separation.
%G English
%2 https://hal.science/hal-00923977/document
%2 https://hal.science/hal-00923977/file/5219995.pdf
%L hal-00923977
%U https://hal.science/hal-00923977
%~ CNRS
%~ L2C
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021