MOLECULAR ENGINEERING OF FUNCTIONALIZED METAL-ORGANIC FRAMEWORKS FOR CO2 CAPTURE AND BIOFUEL PURIFICATION

Abstract

EMERGED AS A NEW CLASS OF HYBRID CRYSTALLINE POROUS MATERIALS, METAL-ORGANIC FRAMEWORKS (MOFS) HAVE RECEIVED TREMENDOUS INTEREST OVER THE LAST TWO DECADES. THEY CAN BE SYNTHESIZED BY JUDICIOUS SELECTION OF METAL-ION BASED CLUSTERS AND POLYTOPIC ORGANIC LINKERS, AND FURTHER MODIFIED BY POST-SYNTHETIC METHODS. THERE EXISTS A LARGE DEGREE OF FREEDOM TO TUNE THE STRUCTURES AND FUNCTIONALITIES OF MOFS; HOWEVER, EXPERIMENTAL EVALUATION OF THEIR PROPERTIES AND PERFORMANCE IS TEDIOUS AND TIME-CONSUMING. WITH RAPID GROWTH OF COMPUTATIONAL RESOURCES, MOLECULAR MODELING HAS BECOME A ROBUST TOOL FOR MATERIALS CHARACTERIZATION, SCREENING AND DESIGN. THIS THESIS IMPLEMENTED MULTI-SCALE MODELING METHODS TO EXAMINE FUNCTIONALIZED MOFS FOR TWO IMPORTANT APPLICATIONS, CO2 CAPTURE AND BIOFUEL PURIFICATION. THE MICROSCOPIC INSIGHTS OF ADSORPTIONS AND SEPARATIONS ARE PROVIDED AND THE IN-DEPTH QUANTITATIVE UNDERSTANDING IS HELPFUL TO BETTER ELUCIDATE THE ADSORPTION BEHAVIOUR OF CO2 AND ALCOHOLS IN MOFS, AND