High-Performance Membranes for Separation Processes using in silico Design

This project deals with CO₂ capture and storage (CCS) and syngas based- processes.

The processes based on Syngas or synthesis gas require perfect control over the hydrogen/carbon monoxide ratio and this usually involves a high cost in energy. Efficient gas separation and recuperation is required to optimize the yield of these processes, and hybrid technologies based on Temperature Swing Adsorption and high-flux polymeric membranes are a promising alternative to Pressure Swing Adsorption, the industrial standard. However, these membranes have serious limitations that polycrystalline Metal Organic Framework (MOF)-based membranes could overcome. This project is set to identify and design these membranes for use in Syngas based processes. To this aim we will need to develop transferable force fields using a combination of advanced simulation tools with machine learning. We will use these force fields together with state of-the-art methodology to understand and exploit the effect exerted by mechanical and thermal stimuli on the membrane, identify and design high-performance membranes and use these membranes to provide concept designs for the syngas processes. The information that we shall obtain will direct the experimental effort in opening new scientific and technological horizons in the methodology for large-scale production of Metal organic framework-based membranes.