Anomalous Dynamics of a Nanoconfined Gas in a Soft Metal–Organics Framework

2019 
Dynamics of confined molecules within porous materials is equally important as local structural order, and it is necessary to quantify it and to reveal the microscopic mechanisms ruling it for better control of adsorption applications. In this study, molecular dynamics simulations were carried out to investigate the translational and the rotational dynamics of methanol trapped into the flexible NH2-MIL-53(Al) metal–organics framework (MOF). Indeed, atomistic simulation is nowadays a relevant tool to explore matter at the nanoscale. Very recently it has been shown that the NH2-MIL-53(Al) MOF material was capable to undergo a reversible structural transition (breathing phenomenon) by combining adsorption and thermal stimuli. This flexibility can drastically affect the dynamics of confined molecules and therefore the successful conduct of adsorption applications such as gas storage and separation. Rotational and translational dynamics of confined methanol through nanoporous flexible NH2-MIL-53(Al) MOF were t...
    • Correction
    • Source
    • Cite
    • Save
    • Machine Reading By IdeaReader
    65
    References
    2
    Citations
    NaN
    KQI
    []