Adsorption of pure CO_(2) and N2 and separation of CO_(2)/N2 mixture in MFI zeolite and MFI/MCM-41 micro/mesoporous composite have been studied by using atomistic simulations.Fully atomistic models of MFI and MFI/MCM-...Adsorption of pure CO_(2) and N2 and separation of CO_(2)/N2 mixture in MFI zeolite and MFI/MCM-41 micro/mesoporous composite have been studied by using atomistic simulations.Fully atomistic models of MFI and MFI/MCM-41 are constructed and characterized.A bimodal pore size distribution is observed in MFI/MCM-41 from simulated small-and broad-angle X-ray diffrac-tion patterns.The density of MFI/MCM-41 is lower than MFI,while its free volume and specific surface area are greater than MFI due to the presence of mesopores.CO_(2) is preferentially adsorbed than N2,and thus,the loading and isosteric heat of CO_(2) are greater than N2 in both MFI and MFI/MCM-41.CO_(2) isotherm in MFI/MCM-41 is similar to that in MFI at low pressures,but resembles that in MCM-41 at high pressures.N2 shows similar amount of loading in MFI,MCM-41 and MFI/MCM-41.The selectivity of CO_(2) over N2 in the three adsorbents decreases in the order of MFI>MFI/MCM-41>MCM-41.With increasing pressure,the selectivity increases in MFI and MFI/MCM-41,but decreases in MCM-41.The self-diffusivity of CO_(2) and N2 in MFI decreases as loading increases,while in MFI/MCM-41,itfirst increases and then drops.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.20736002,20776045)the National High Technology Research and Development Program of China(No.2008AA062302)+1 种基金Program for Changjiang Scholars and Innovative Research Team in University of China(No.IRT0721)the 111 Project of China(No.B08021).
文摘Adsorption of pure CO_(2) and N2 and separation of CO_(2)/N2 mixture in MFI zeolite and MFI/MCM-41 micro/mesoporous composite have been studied by using atomistic simulations.Fully atomistic models of MFI and MFI/MCM-41 are constructed and characterized.A bimodal pore size distribution is observed in MFI/MCM-41 from simulated small-and broad-angle X-ray diffrac-tion patterns.The density of MFI/MCM-41 is lower than MFI,while its free volume and specific surface area are greater than MFI due to the presence of mesopores.CO_(2) is preferentially adsorbed than N2,and thus,the loading and isosteric heat of CO_(2) are greater than N2 in both MFI and MFI/MCM-41.CO_(2) isotherm in MFI/MCM-41 is similar to that in MFI at low pressures,but resembles that in MCM-41 at high pressures.N2 shows similar amount of loading in MFI,MCM-41 and MFI/MCM-41.The selectivity of CO_(2) over N2 in the three adsorbents decreases in the order of MFI>MFI/MCM-41>MCM-41.With increasing pressure,the selectivity increases in MFI and MFI/MCM-41,but decreases in MCM-41.The self-diffusivity of CO_(2) and N2 in MFI decreases as loading increases,while in MFI/MCM-41,itfirst increases and then drops.
