Executive Summary : | The proposed study aims for mathematical modeling investigation of the potential of using membrane technology, particularly Metal-Organic Framework (MOF) mixed matrix membranes, in the catalytic conversion of carbon dioxide (CO₂) to methanol, which is a promising method for sustainable CO₂ capture and utilization. The use of membrane technology can enhance the conversion of CO₂ to methanol by selectively removing water or methanol, thus overcoming thermodynamic limitations. However, there is a lack of systematic theoretical and modeling simulations that can provide insights into the conversion, selectivity, and yield of methanol as well as the catalyst deactivation and catalyst regeneration in membrane reactors. Here, we propose to develop a comprehensive multi-scale model that incorporates particle-fluid coupling and membrane separation of either water or methanol. The model will also include the existing reaction kinetics for the catalytic reaction and theoretical models for the permeation of species through the MOF-based mixed matrix membrane. Catalyst deactivation models will be incorporated to study the poisoning and deactivation of the catalyst under various process conditions, and in situ reactivation of the catalyst using membrane technology will be investigated. The effect of various parameters (temperature, pressure, membrane permeability) on the conversion, selectivity, and yield of methanol in the hybrid membrane reactor will also be studied. The methodology includes using COMSOL Multiphysics for multiscale model development, ANSYS Workbench for flow analysis, Matlab for automating parametric study, and ASPEN plus for building a comprehensive process simulation to analyze the potential of a membrane reactor for CO₂ hydrogenation to methanol. The final process and techno-economic simulation will provide insights into the feasibility of the operation of CO₂ hydrogenation plants, thus taking laboratory-scale studies to practical implementation. The proposed study will contribute to the development of sustainable energy solutions and provide a potential pathway for CO₂ capture and utilization. |