Molecular simulation studies on selective capture of CO2 from gas mixtures using pure and modified mesoporous and microporous adsorbents

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Rise in the atmospheric concentration of carbon dioxide is believed to play a significant role in global warming through the greenhouse effect. Separation of CO2 from the flue gas emissions from power plants is important to reduce the amount of CO2 released into the atmosphere. ‘Sweetening’ of natural gas is another important industrial operation involving the separation of CO2 from a gas mixture. Adsorptive separation of CO2 using porous materials such as zeolites, mesoporous silicas, metal organic frameworks (MOFs), porous carbons etc. is an attractive alternative to conventional amine scrubbing due to lower regeneration energy requirements. Mesoporous silica such as MCM-41 and SBA-15 are an important class of adsorbents that can be readily modified through functionalization or other means due to their large, regularly arranged pores. Microporous metalorganic frameworks (MOFs) represent another class of adsorbents that can be modified through functionalization of the organic linker groups.
Supervisor: Amit Kumar