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We have investigated the applicability of simulations and theoretical techniques for exploring the selectivities of hydrogen isotopes. We have simulated the adsorption isotherms of H2 in an idealized carbon slit pore at 77 K by using the grand canonical Monte Carlo simulations with the Feynman-Hibbs effective potential (FH-GCMC) and the rigorous path integral method (PI-GCMC), and we obtained good...
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