In 2019,Chemical Engineering Journal (Amsterdam, Netherlands) included an article by Polat, H. Mert; Zeeshan, Muhammad; Uzun, Alper; Keskin, Seda. Application In Synthesis of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate. The article was titled 《Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations》. The information in the text is summarized as follows:
In this work, we propose a computational methodol. based on the state-of-the-art mol. simulations of IL/CuBTC composites composed of ILs having the same cation, 1-n-butyl-3-methylimidazolium ([BMIM]+), and various anions. Using grand canonical Monte Carlo (GCMC) simulations, we predicted CO2, CH4, and N2 uptakes of seven different IL/CuBTC composites and compared the simulation results with our exptl. gas uptake measurements to select the most appropriate force field that best represents the exptl. results. Motivated from the good agreement between experiments and simulations, we applied the same method to estimate the gas adsorption in two new IL/CuBTC composites which have been synthesized and characterized for the first time in this work. Mol. simulations accurately predicted the exptl. gas uptakes of newly synthesized IL/CuBTC composites, validating the transferability of our approach to different types of IL-incorporated CuBTC samples. We also provided a detailed anal. of binary gas mixture separation performances of IL/CuBTC composites and self-diffusion coefficients of gases in the composites performing GCMC and mol. dynamics simulations, resp. Results showed that IL/CuBTC composites have higher CO2/CH4, CO2/N2, and CH4/N2 selectivities than those of CuBTC, demonstrating a broad potential of these composites for CO2 separation from natural gas and flue gas mixtures The combination of experiments and mol. simulations that we described in this study will be useful to efficiently screen various IL/MOF composites to unlock their full potential for gas separation applications. The experimental part of the paper was very detailed, including the reaction process of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Application In Synthesis of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate)
3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. A multidisciplinary study on lonic liquids is emerging, including chemistry, materials science, chemical engineering, and environmental science. More specifically, some important fundamental viewpoints are now different from the original concepts, as insights into the nature of lonic liquids become deeper. For example, the physicochemical properties of lonic liquids are now recognized as ranging broadly from the oft quoted “nonvolatile, non-flammable, and air and water stable” to those that are distinctly volatile, flammable, and unstable. Application In Synthesis of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem