[Published online Journal of Computer Chemistry, Japan Vol.18, 217-220, by J-STAGE]
<Title:> ガス分離可能なイオン液体探索のためのデータベース構築
<Author(s):> 増田 千夏, 黒木 菜保子
<Corresponding author E-Mill:> kuroki.91d(at)g.chuo-u.ac.jp
<Abstract:> Ionic liquids (ILs) are non-volatile and highly stable solvents, which consist of organic/inorganic cations and anions. ILs are attractive since they can be utilized as gas-separating materials. Using a conductor-like screening model for realistic solvation (COSMO-RS) method, in this study, Henry’s law constants of 15 gases (HCN, SO2, H2O, NH3, H2S, NO2, NO, CO, N2O, CO2, C2H6, C2H4, CH4, N2, H2) in 68,775 ILs were calculated to construct an ab initio database to search for ILs which are suitable for gas separation. Based on the database, it was numerically confirmed that not only the ions’ geometric structures but also electronic structures are important to predict ILs’ gas absorption abilities with high accuracy.
<Keywords:> Ionic liquid, Gas absorption and separation, Fragmentation, Statistical thermodynamics, Database
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0046/_article/-char/ja/
