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

Taichi Inagaki, Toyokazu Ishida

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)273-279
Number of pages7
JournalChemical Physics Letters
Volume662
DOIs
Publication statusPublished - 2016 Oct 1
Externally publishedYes

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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