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Nuclear quantum effects in phase transition between Ice VII and Ice X.
Kuwahata, Kazuaki; Tachikawa, Masanori.
Afiliação
  • Kuwahata K; Graduate School of Nanobioscience, Yokohama City University, Yokohama, Japan.
  • Tachikawa M; Graduate School of Nanobioscience, Yokohama City University, Yokohama, Japan.
J Chem Phys ; 160(21)2024 Jun 07.
Article em En | MEDLINE | ID: mdl-38828822
ABSTRACT
The theoretical modeling of high-pressure ice remains challenging owing to the complexity in accurately reflecting its properties attributable to nuclear quantum effects. To explore the nuclear quantum effects of the phase transition between Ice VII and Ice X, we introduce an approach based on ab initio path-integral molecular dynamics. The results indicate that quantum effects facilitate the phase transition, with the observed isotope effects consistent with the experimental outcomes. We demonstrate that quantum effects manifest differently across ice phases In Ice VII, quantum effects reduce the pressure through the centralization of protons. In contrast, in Ice X, quantum effects increase the pressure owing to the increased kinetic energy of zero-point vibration.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Japão País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Japão País de publicação: Estados Unidos