Simulation of quantum separation of binary hydrogen isotope mixtures in carbon slit pores

The carbon slit pore has been investigated as a medium for low temperature hydrogen isotope mixture separation. It is shown that the path integral formalism with Silvera-Goldman potential provides the most accurate results for the adsorption simulations. At 40K, an operating pressure of 1.0bar and carbon slit width of 0.56nm is found to be optimal for efficient quantum separation. Simulations for practical separation processes using a 99.95% H2 and 0.05% D2 bulk composition H2/D2 mixture, using the optimal carbon slit pore at 40K and 1.0bar, demonstrate that the deuterium mole fraction increases from 0.05 to 50.3% after three separation steps. The results show highly efficient equilibrium separation of binary H2/D2 mixtures in narrow carbon slit pores, indicating the potential of molecular sieving carbon materials for hydrogen isotope separations.