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Volumn 78, Issue 5, 2009, Pages

Precise determination of the melting point of a modified lennard-jones system

Author keywords

Free energy; Langevin dynamics; Lennard jones system; Melting point; Molecular dynamics; Reversible scaling; Thermodynamic integration

Indexed keywords

EID: 67549086248 PISSN: 00319015 EISSN: 13474073 Source Type: Journal
DOI: 10.1143/JPSJ.78.055002 Document Type: Article

Times cited : (14)

References (14)

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- An elaborate phase diagram for a LJ system has been obtained by S. Toxvaerd: J. Phys. Chem. C 111 (2007) 15620, utilizing MD simulations. However, the potential was truncated at 2.5.

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- m contains an error in sign. The system is then no longer thermodynamically identical to the original LJ system.

7
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- ref was well fitted to the pressure of a thermodynamically equivalent hard-sphere liquid [H. C. Andersen, J. D. Weeks, and D. Chandler: Phys. Rev. A 4 (1971) 1597], when the virial expansion of 6th order [F. H. Ree and W. G. Hoover: J. Chem. Phys. 40 (1964) 939] was used for the latter.

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14
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- 6) We confirmed that this method also works. But a deviation (0.90% at maximum in the liquid branch) from the TI result is larger than the one between the RS and TI results owing to large fluctuations in enthalpy along an isobaric path.
- 6) We confirmed that this method also works. But a deviation (0.90% at maximum in the liquid branch) from the TI result is larger than the one between the RS and TI results owing to large fluctuations in enthalpy along an isobaric path.

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