Abstract
The isotopic separation factors for T 2/H 2 and D 2/H 2 mixtures adsorbed in various organic frameworks have been calculated using path integral Monte Carlo simulations. The results are in fair agreement with the available experimental data, and show a very strong dependence on temperature. The selectivity shows a less pronounced dependence on the external pressure, but different behaviours are found for different materials. They are analyzed from the point of view of the solid–fluid potential energy surface.
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