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Metal–organic supercontainer (MOSC) molecules are ideal candidates for gas storage applications due to their construction with customizable ligands and tunable cavity and window sizes, which are found to be elastic in nature. Force field molecular dynamics (MD) are used to evaluate the utilization of MOSCs as nanoporous structures for gas storage. A MOSC, with nitrogen gas molecules filling the cavity, progresses through MD and releases gas molecules by applying temperature to the MOSC. It is the MOSC's elasticity which is responsible for the desorption of guests at elevated temperatures. Data obtained from MD serves as a guide for the derivation of analytical equations that can be used to describe and explain the mechanism of gas desorption from within the cavity. Mathematical modeling of gas desorption from the center cavity can provide a method of predicting MOSC behavior for a broader range of pressures and temperatures, which is challenging for direct atomistic modeling. The utilization of MD can provide data for a wide variety of properties and processes in various materials under different conditions for a broad range of technology-related applications.

Mathematical modeling of gas desorption from a metal–organic supercontainer cavity filled with stored N2gas at critical limits

Mathematical modeling of gas desorption from a metal–organic supercontainer cavity filled with stored N₂gas at critical limits