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Isotopic separation in mixed clusters of molecular hydrogen.

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Název: Isotopic separation in mixed clusters of molecular hydrogen.
Autoři: Kolevski, Kiril M.1 (AUTHOR), Hu, Jie-Ru1 (AUTHOR), Boninsegni, Massimo1 (AUTHOR) m.boninsegni@ualberta.ca
Zdroj: Journal of Chemical Physics. 3/28/2025, Vol. 162 Issue 12, p1-5. 5p.
Témata: *MONTE Carlo method, *LOW temperatures, *MOLECULAR clusters, *PARAHYDROGEN, *CRYSTALLIZATION
Abstrakt: We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperatures, by means of quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of 640 molecules, at temperature T = 10 K. As the temperature is lowered below ∼ 6 K, crystallization occurs, with no indication that the liquid phase is more resilient at low temperatures in a mixed cluster. Isotopic separation is therefore predicted to take place at low temperatures only through the slow process of molecular self-diffusion in a crystalline matrix. [ABSTRACT FROM AUTHOR]
Databáze: Academic Search Index
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Abstrakt:We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperatures, by means of quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of 640 molecules, at temperature T = 10 K. As the temperature is lowered below ∼ 6 K, crystallization occurs, with no indication that the liquid phase is more resilient at low temperatures in a mixed cluster. Isotopic separation is therefore predicted to take place at low temperatures only through the slow process of molecular self-diffusion in a crystalline matrix. [ABSTRACT FROM AUTHOR]
ISSN:00219606
DOI:10.1063/5.0260050