Computational assisted development of MOF-based Mixed Matrix Membranes for gas separation

 Computational-aided development of MOF-based Membranes for molecular separation

Guillaume Maurin

ICGM, Univ. Montpellier, CNRS, ENSCM, Montpellier, France.

E-mail: guillaume.maurin1@umontpellier.fr

Abstract: Mixed matrix membranes (MMMs) incorporating Metal-organic frameworks (MOF) into polymeric matrices show promising properties for several industrial applications, such as gas separation, water desalination and pervaporation among others. Especially in the field of gas separation and in particular for CO2 capture, MMMs have attracted a great attention owing to their potential for merging the processability of polymers and the excellent selectivity of MOF materials. One of the key challenges in the field is the fabrication of continuous and mechanically stable membranes, with high MOF loading and homogeneous dispersion of MOF nanoparticles into the polymer matrices that call for a good interfacial adhesion of the two components. A systematic computational exploration of the interface structures for a series of MOF/polymer composites has been achieved by our group via deploying an innovative modeling approach integrating quantum calculations and force-field equilibrium Molecular Dynamics simulations. This enabled us to unravel key features of both MOFs and polymers that control their adhesion. Further concentration-gradient driven molecular dynamics (CGD-MD) calculations revealed that the MOF/polymer interface plays also a key role in the overall molecular transport in the MMM. We demonstrated recently that the interfacial structuring can be finely controlled to achieve a selective enhancement of the CO2 transport which is of great interest for improving the productivity of the corresponding MMM.