Light hydrocarbons are important platform chemicals in petrochemical industries. Adsorptive separation of ethylene/ethane (C2H4/C2H6) using solid porous adsorbents is an attractive alternative compared to the conventional energy intensive cryogenic distillation. The separation performance of a process is strongly influenced by the adsorption selectivity and the adsorbent capacity, which depend on the chemical and porous properties of adsorbents. Pillared-layer metal-organic frameworks (MOFs), having large adsorption capacity and controllable pore structure, are promising materials for gas adsorption and separation. In this PhD project, combined simulation and experimental methods were employed to study the adsorptive separation of ethylene/ethane mixtures in microporous materials. The work was carried out by (i) developing a new computational method (direct numerical integration method) to rapidly predict the C2H6/C2H4 selectivity in two-dimensional (2D) materials for designing and screening suitable adsorbents; (ii) studying the effect of pore size and shape on the adsorption selectivity using grand canonical Monte Carlo (GCMC) simulations; (iii) experimentally testing the properties of different pillared-layer MOFs upon adsorption of ethane and ethylene, understanding the framework variation of the pillared-layer MOF upon gas adsorption, and investigating the effects of metal ions and pillar linkers in the MOFs on their framework structure, moisture stability and adsorption performance. The relevant research findings from the project on the separation of ethylene/ethane using the adsorption technology provides the guidance for the design of porous adsorbents with desired properties and demonstrate the potential of using pillared-layer MOFs for separating gas mixtures.
|Date of Award||31 Dec 2020|
- The University of Manchester
|Supervisor||Xiaolei Fan (Supervisor), Flor Siperstein (Supervisor) & Patricia Gorgojo (Supervisor)|