ソフトMOFにおけるガス吸着構造転移の計算科学的検討

抄録

  In recent years, the development of metal−organic framework (MOF) structural databases for computational science and machine learning has been actively pursued, with these databases being used to explore adsorbents for gas storage and separation. However, no reports have focused on screenings that highlight the adsorption-induced structural transitions unique to MOFs having flexible framework (soft MOFs). This gap is due to the absence of established computational methodologies. In this explanatory article, we discuss the computational screening of soft MOFs using the thermodynamic integration method.