Isotopic separation in mixed clusters of molecular hydrogen

Authors:
  • KKKiril M. Kolevski
    Kiril M. Kolevski
  • JHJie-Ru Hu
    Jie-Ru Hu
  • MBMassimo Boninsegni
    Massimo Boninsegni
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Abstract
We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperature, 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 temperature in a mixed cluster. Isotopic separation is therefore predicted to take place at low temperature only through the slow process of molecular self-diffusion in a crystalline matrix.