In Silico Screening of Metal-Organic Frameworks and Zeolites for He/N₂ Separation.

ABSTRACT: In silico screening of 10,143 metal-organic frameworks (MOFs) and 218 all-silica zeolites for adsorption-based and membrane-based He and N₂ separation was performed. As a result of geometry-based prescreening, structures having zero accessible surface area (ASA) and pore limiting diameter (PLD) less than 3.75 Å were eliminated. So, both gases can be adsorbed and pass-through MOF and zeolite pores. The Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) methods were used to estimate the Henry's constants and self-diffusion coefficients at infinite dilution conditions, as well as the adsorption capacity of an equimolar mixture of helium and nitrogen at various pressures. Based on the obtained results, adsorption, diffusion and membrane selectivities as well

SUBMITTER: Grenev IV 

PROVIDER: S-EPMC9822448 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature