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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/69530
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- Phase diagram of the Weeks-Chandler-Andersen potential from very low to high temperatures and pressures
- Ahmed, Alauddin; Sadus, Richard J.
- A combination of two molecular simulation algorithms have been used to determine the solid-liquid coexistence of the WCA fluid from low temperatures up to very high temperatures. Values are reported for the coexistence pressure, temperature, energy, enthalpy change and densities of both the liquid and solid phases. At very high temperatures, the coexistence pressure approaches the same 12-th power soft sphere asymptote as the 12-6 Lennard Jones potential. However, in contrast to the Lennard-Jones potential, which shows a discontinuity of pressure at low temperatures, the coexistence pressure of the WCA potential approaches the zero-temperature limit. Empirical relationships are determined to accurately reproduce the coexistence pressure and both solid and liquid phase densities from near zero temperature up the very high temperatures. The simulation data are used to improve the accuracy of a WCA equation of state. The validity of common melting and freezing rules are tested.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Physical Review E: Statistical, Nonlinear, and Soft Matter Physics, Vol. 80, no. 6 (Dec 2009)
- Publication year
- FOR Code(s)
- 02 Physical Sciences; 020201 Atomic and Molecular Physics; 020405 Soft Condensed Matter
- Coexistence pressure; Phase diagrams; Temperatures; Weeks-Chandler-Anderson potential
- American Physical Society
- Publisher URL
- Copyright © 2009 American Physical Society. Published version of the paper reproduced here for noncommercial use only with the kind permission of the publisher.
- Full text
- Peer reviewed