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Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacityfor CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74for capture and storage applications, it is important to understand thestructural and dynamical behavior of CO$_2$ in Mg-MOF-74 pores. While mostmolecular simulation studies use ideal single crystal models of nano-poroussubstrates, the existence of inter-crystalline space has been shown to haveprofound effects on the sorption, structure and dynamics of the adsorbed fluid.To address these issues, we report a molecular dynamics simulation study at 300K, of CO$_2$ confined in several models of Mg-MOF-74 with systematicallyinserted inter-crystalline spacing of different widths. Both structural anddynamical behavior of CO$_2$ is studied in 5 models of Mg-MOF-74, each at 4different loadings. Six strong sites of CO$_2$ adsorption are found at theperiphery of the pores of Mg-MOF-74 in addition to a relatively weak adsorptionat the center of the pore. On insertion of inter-crystalline spacing,additional six sites of strong adsorption are seen in the inter-crystallinespace close to the pore opening. These additional sites delocalize as theinter-crystalline space is widened and the population of guest moleculesadsorbed at the pore center grows at the expense of peripheral population. Thisredistribution of guest molecules has important implications for theirdynamics. While in the model without inter-crystalline space, translationmotion is found to be slower at higher loadings, as wider inter-crystallinespace is introduced, anomalous loading dependence of translational diffusivityis observed. In general, inserting inter-crystalline spacing is found toenhance both translational as well as rotational motion of the guest molecules.The results reported here provide valuable insight to carbon capture andstorage.

applied surface science

Correlation between structure and dynamics of CO$_2$ confined in  Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics  simulation study