- Waterlike thermodynamic anomalies in a repulsive-shoulder potential system
- Physical Review E
- Volume | Issue number
- 79 | 5
- Pages (from-to)
- Number of pages
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive-shoulder potential. The phase diagram was obtained using free-energy calculations. At low temperatures, we observe a number of distinct crystal phases. We show that at certain values of the potential parameters the system exhibits the waterlike thermodynamic anomalies: a density anomaly and a diffusion anomaly. The anomalies disappear with increasing the repulsive step width: more precisely, their locations move to the region where the crystalline phase is stable.
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