Investigation of Methane Adsorption in Strained IRMOF‑1

The effect of mechanical deformation of metal-organic frameworks on guest adsorption was investigated via a combination of molecular dynamics and grand-canonical Monte Carlo simulations. The volumetric uptake of methane benefited from compressive IRMOF-1, whereas deformation orientation influenced the gravimetric uptake of methane. The deformation structures of IRMOF-1 enlarged adsorption sites, which could be subsequently occupied by additional methane molecules. However, both the void fraction and internal surface area decreased in strained IRMOF-1. The rapid reduction of IRMOF-1 unit cell volume is due to its shear-collapse deformation mode, which contributed to enhanced volumetric uptake of methane in strained IRMOF-1. Hence, methane uptake in strained IRMOF-1 is expected to yield considerable benefits in engineering application of metal-organic frameworks (MOFs).