Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations

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dc.creatorBrito, Braulio Gabriel Alencar
dc.creatorSilva, Ladir Cândido da
dc.creatorRabelo, Jose Nicodemos Teixeira
dc.creatorGuo, Qiang Hai
dc.date.accessioned2024-01-23T13:52:20Z
dc.date.available2024-01-23T13:52:20Z
dc.date.issued2018
dc.description.abstractThe solid molecular hydrogen under hydrostatic pressure varying from 0 up to 2.2 GPa at low temperatures is studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. The quantum contribution to the vibrational energy lies between 40% and 90% of their total values. The zero-point energy increases with increasing pressure and the anharmonicity is more pronounced at low temperature and pressure. A satisfactory agreement between our simulation results and available experimental measurements has been achieved. At very low temperatures, the quantum effects are responsible for softening the molecular crystal in about 1 GPa in the studied range of pressure
dc.identifier.citationBRITO, B. G. A. et al. Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations. Chemical Physics Letters, Amsterdam, v. 691, p. 330-335, 2018. DOI: 10.1016/j.cplett.2017.11.043. Disponível em: https://doi.org/10.1016/j.cplett.2017.11.043. Acesso em: 19 jan. 2024.
dc.identifier.doi10.1016/j.cplett.2017.11.043
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2017.11.043
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleThermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations
dc.typeArtigo

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