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

Taichi Inagaki, Toyokazu Ishida

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)273-279
ページ数7
ジャーナルChemical Physics Letters
662
DOI
出版ステータスPublished - 2016 10月 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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