Ab initio parameterization and testing of He and Ne effective potentials in silica | Научно-инновационный портал СФУ

Ab initio parameterization and testing of He and Ne effective potentials in silica

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1016/j.jnoncrysol.2020.120282

Ключевые слова: ab initio parametrization, effective potential, helium, neon, silica glass, solubility

Аннотация: The article is devoted to the development and testing of He and Ne effective potentials designed for molecular simulation of He and Ne solubility and migration in silicate matrices. The H12Si12O30 cage structure, also known as a double-six ring (D6R), was used for ab initio parameterization. Ab initio calculations of the interaction energy between guest He and Ne atoms and the host were performed using the DLPNO[sbnd]CCSD(T) method, which enables correct calculations of the dispersion forces that play an important role in the interaction between dissolved noble gas atoms and the silicate matrix. The physical meaning of effective potentials as well as convergence and uniqueness of the obtained solutions are discussed. The solubility of He and Ne in silica glass over a wide temperature range (260–1500 K) has been calculated to test the effective potentials. The calculated values are in good agreement with the experimental data reported in the literature. © 2020 Elsevier B.V.

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Издание

Журнал: Journal of Non-Crystalline Solids

Выпуск журнала: Vol. 546

ISSN журнала: 00223093

Издатель: Elsevier B.V.120282

Авторы

  • Kukhtetskiy Sergey V. (SB RAS, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr SB RAS, Fed Res Ctr, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia)
  • Fomenko Elena V. (SB RAS, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr SB RAS, Fed Res Ctr, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia)
  • Rogovenko Elena S. (SB RAS, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr SB RAS, Fed Res Ctr, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia)
  • Anshits Alexander G. (SB RAS, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr SB RAS, Fed Res Ctr, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Svobodnyi Pr 79, Krasnoyarsk 660041, Russia)

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