Correlation between the Metal and Organic Components, Structure Property, and Gas-Adsorption Capacity of Metal-Organic Frameworks.

Metal-organic frameworks (MOFs) are materials in which metals and organic compounds form crystalline and porous structures. Previous studies have investigated the relationships between the structure properties and physical properties of MOFs through molecular simulations, but the overall relationships in MOFs, including the relationships between the metals and organic components and the experimentally measured physical properties, have not been clarified. In this study, we developed two regression models between three elements in MOFs: the components, structure properties, and gas-adsorption capacities as physical properties. Using a nonlinear regression analysis method, we succeeded in predicting the structure properties from the components and the physical properties from the structure properties.