期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4849115
关键词
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资金
- COMPLOIDS
- MIUR-PRIN
- Institut Universitaire de France
- [ERC-PATCHYCOLLOIDS-226207]
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-freeWertheim 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. (C) 2013 AIP Publishing LLC.
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