Monte Carlo calculations of free energy in the solid phase

The method of direct Monte Carlo measurement of free energy in the solid phase developed by Jhung and Jhung (J. Chem. Phys. 87, 5403 (1987)] has been applied to the inverse power potential systems and Lennard-Jones system. The calculated results show that the method provides an accurate and practica...

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Bibliographic Details
Published in:The Journal of chemical physics 1991-01, Vol.94 (2), p.1470-1473
Main Authors: KYU SOO JUNG, KUM, O, LEE, H. W
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
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Summary:The method of direct Monte Carlo measurement of free energy in the solid phase developed by Jhung and Jhung (J. Chem. Phys. 87, 5403 (1987)] has been applied to the inverse power potential systems and Lennard-Jones system. The calculated results show that the method provides an accurate and practical means for the calculation of the solid-phase Helmholtz free energy.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.460005