MOLECULAR SIMULATION OF CARBON CAPTURE AND SEPARATION IN A SERIES OF ISORETICULAR ZEOLITIC MATERIALS

摘要

Carbon capture and separation and natural gas technologies arenpromising solutions for reducing the release of greenhouse gas in thenatmosphere that is mainly due to the combustion of fossil fuels.nZeolitic imidazolate frameworks (ZIFs) are new class of porousnmaterials based on tetrahedral network of zeolites in which thensilicon is replaced by a transition metal and the oxygen bynimidazolate. Because of their high porosity, high thermal stabilitynand unusually high chemical stabilityi, ZIFs are considered idealnmaterials for carbon capture and separation applicationsii. In thisnpaper, we used molecular simulation techniques to evaluate a seriesnof ZIFs for their CO2 adsorption and CO2 selectivity performance innCO2/CH4 mixture.