Molecular Modelling and Simulation for Solid Adsorbents for Industrial Carbon Capture

Carbon capture and storage (CCS) is viewed as a key technology to reduce anthropogenic CO2 emissions worldwide. In addition to solvent based carbon capture, solid adsorbents for carbon capture have attracted researchers’ interest. This project aims to predict the technical performance of solid adsorbents using advanced molecular modelling and simulation. In this way, we can give feedback to chemists carrying out synthesis of solid adsorbents directly, rather than waiting for pilot plant tests. Molecular modelling and simulation can also predict physical and chemical properties for these solid adsorbents, therefore provide accurate information for process simulation.