Understanding and modeling of selective adsorption behavior of gases into flexible metal-organic frameworks

• Project/Area Number: 26889079
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Research Institute of Innovative Technology for the Earth
• Principal Investigator: Ryohei Numaguchi 公益財団法人地球環境産業技術研究機構, その他部局等, 研究員 (80740018)
• Project Period (FY): 2014-08-29 – 2016-03-31
• Project Status: Completed (Fiscal Year 2015)
• Budget Amount: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000); Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2014: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
• Keywords: Metal-organic frameworks / 吸着誘起構造転移 / ゲート吸着 / ガス分離 / Metal-Organic Frameworks / 多孔性配位高分子 / free energy analysis / gas separation

Outline of Final Research Achievements

We investigated binary gas adsorption behavior onto metal-organic frameworks (MOF) with flexible structure. Simple structural model of MOF with stacking layer motif was prepared, and adsorption of mixture gas and structural deformation of MOF was predicted by Grand canonical Monte Carlo method and free energy analysis. Our analysis reveal the condition to concentrate one of two gas molecules from mixture using soft porous material.