Free energy based melting point prediction by NVT simulation with solid-liquid two-phase configuration

Taichi Inagaki; Toyokazu Ishida

doi:10.1016/j.cplett.2016.08.076

Free energy based melting point prediction by NVT simulation with solid-liquid two-phase configuration

Research output: Contribution to journal › Article

Abstract

We propose a method for computing a melting point on the basis of the Gibbs free energy difference between the solid and liquid phases. The free energy difference is calculated from the average pressure obtained by performing a standard NVT simulation with a solid-liquid two-phase configuration. The method is validated by the melting point calculations of argon and benzene systems. In addition, the method is applied to a mannitol system, and the more reliable melting point than the previous estimate is successfully predicted. These results demonstrate that this method is very simple and useful to calculate melting points.

Original language	English
Pages (from-to)	273-279
Number of pages	7
Journal	Chemical Physics Letters
Volume	662
DOIs	https://doi.org/10.1016/j.cplett.2016.08.076
Publication status	Published - 2016 Oct 1
Externally published	Yes

Keywords

Argon
Benzene
Mannitol
Melting point
Molecular dynamics simulation
Solid-liquid free energy difference

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Inagaki, T., & Ishida, T. (2016). Free energy based melting point prediction by NVT simulation with solid-liquid two-phase configuration. Chemical Physics Letters, 662, 273-279. https://doi.org/10.1016/j.cplett.2016.08.076

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AB - We propose a method for computing a melting point on the basis of the Gibbs free energy difference between the solid and liquid phases. The free energy difference is calculated from the average pressure obtained by performing a standard NVT simulation with a solid-liquid two-phase configuration. The method is validated by the melting point calculations of argon and benzene systems. In addition, the method is applied to a mannitol system, and the more reliable melting point than the previous estimate is successfully predicted. These results demonstrate that this method is very simple and useful to calculate melting points.

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