[1Fp01-09] Surface Science(SS2) Chemical Property

[1Fp06] Molecular dynamics simulation of selective CO₂ permeation through ionic liquid thin films

*Teruki Ando¹, Masaki Kato¹, Seiya Yokokura², Toshihiro Shimada² (1. Graduate School of Chemical Sciences and Engineering Hokkaido University, 2. Graduate School of Engineering Hokkaido University)

MD simulations of CO₂ permeating through thin ionic liquid ([BMPyr][DCA]) films are reported to illustrate experimental results on CO₂ gas separation membranes using ionic liquid. As a result, different phenomena were observed at different temperatures. First, at 300 K, CO₂ agglomerates on the surface of the ionic liquid, and with time, filamentary penetration behavior is observed. On the other hand, at 600 K, CO₂ dissolved and diffused as a single molecule. It has been also found experimentally that the peak of X-ray diffraction changes when covalent organic framework is impregnated with ionic liquids, and MD simulations concerning this change are also being performed.