Evaluating the Selectivity of Sorbents for Noble Gas Separations across a Range of Temperatures, Loadings, and Gas Compositions

Document Type



Selectivity is the primary metric for evaluating the effectiveness of a material for the separation of gas mixtures. However, selectivities are difficult to measure experimentally, and, when measured, are typically reported as a single initial selectivity. We have calculated Xe/Kr selectivity as a function of temperature, pressure, and gas composition for HKUST-1 and six transition metal formates using binary gas grand canonical Monte Carlo (GCMC). Our simulation results agree well with IAST predictions of selectivity from experimental data. We find that selectivity depends strongly on temperature and is best determined at the thermal conditions of the desired process. Additionally, we have shown that improvements in pore volume determination lead to significantly important differences in isotherm prediction that simulated selectivities may be improved by more realistic treatment of this parameter. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim