A research paper by the Department of Applied Chemistry, Faculty of Science and Engineering was selected as the most downloaded article adorning the Cover of the Journal of Physical Chemistry B: Machine Learning-Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification

Theoretical chemistry group at Chuo University and experimental groups at Nihon University, Research Institute of Innovative Technology for the Earth (RITE), and Kanazawa University have succeeded in “finding CO2 absorbing liquid (Ionic Liquid) with higher CO2 physisorption capacity than the state-of-the-art.”

Ionic Liquids (ILs; room-temperature molten salts) are formed with combinations of electrically positive or negative molecular ions species, i.e., there are 1018 ILs in theory. Considering the combinatorial explosion of the ion species, it is impossible to optimize ILs’ functions through traditional experimental research only in terms of time and money. In this study, with “electronic structure informatics search for the best ion combination”, “targeted organic synthesis”, and “precision measurements,” trihexyl(tetradecyl)phosphonium perfluorooctanesulfonate was experimentally proven to have a higher CO2 solubility than trihexyl(tetradecyl)phosphonium bis(trifluoromethanesulfonyl)amide, which is the previous best IL for CO2 absorption. The method for developing functional liquids proposed in this study can be applied to other gas-absorbing liquids, such as deep eutectic solvents (hydrogen-bonded mixed organic solvents in a broad sense). We believe our method will significantly contribute to developing a carbon-neutral society.

This study was published by The Journal of Physical Chemistry B on February 24th, 2023, and adorned the Cover of the journal. Since it was posted online, the paper has been selected as the most downloaded article within the journal as of March 14th. The accomplishment was presented at The 103rd CSJ Annual Meeting (2023) and American Chemical Society.

＜Title＞ Machine Learning Boosted Design of Ionic Liquids for CO2 Absorption and Experimental Verification

＜Authors＞* Corresponding Authors Nahoko KUROKI* (Assistant Professor, Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University), Yuki SUZUKI (master's course student, Department of Chemical Biology and Applied Chemistry, College of Engineering, Nihon University), Daisuke KODAMA* (Associated Professor, Department of Chemical Biology and Applied Chemistry, College of Engineering, Nihon University）, Firoz Alam CHOWDHURY (Senior Researcher, Research Institute of Innovative Technology for the Earth), Hidetaka YAMADA (Associated Professor, Frontier Science and Social Co-creation Initiative, Kanazawa University), Hirotoshi MORI* (Professor, Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University)

＜Published Journal＞ The Journal of Physical Chemistry B, 127, 2022-2027 (2023).
Selected as Cover