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 solvent pervaporation. Especially in the field of gas separation, MMMs have attracted a great attention due to their potential for merging the processability of polymers and the excellent selectivity of MOF materials. In this sense, understanding gas transport through the MOF/polymer MMMs has utmost importance to develop novel membranes for gas separation. Multiscale modelling techniques provide a versatile toolbox to investigate this complex problem and open a window to computational design of materials for desired applications. We have utilised quantum and molecular level simulations to achieve this ambitious goal. In this talk, I will present our computational methodology and summarize some of our recent works. Our computational methodology consists a synergistic approach from Density Functional Theory (DFT) and ab-initio Molecular Dynamics (ab-initio MD) to Grand Canonical Monte Carlo (GCMC), Equilibrium and Nonequilibrium Molecular Dynamics (EMD and NEMD) simulations.

We have selected different MOFs as filler in varied polymer matrix and created MOF/polymer interfaces by using series of DFT and EMD simulations. Interfacial compatibility of MOF/polymer pairs were evaluated according these simulations. Subsequently, we performed GCMC and our recently proposed NEMD simulation protocol to assess the thermodynamic and dynamic adsorption properties of these MMMs. Our simulations revealed that the distinct characteristic of polymer backbones result in different interfacial void regions. We evidenced that not only the size but also the shape of the interfacial voids region have eminent effects on the gas transport properties of the MMMs. Our results constitute an important step toward the rational design of MMMS with the optimal interfacial void size/shape to achieve the highest performance for the separation of industrially relevant gas separations. Addition these studies, if the time permits, I will present some of my current research activity and recently obtained results on stimuli-responsive behaviour of MOF structures in the last part of the presentation.

Short Biography of the Speaker:

Dr. Aydin Ozcan received his B.S. degree (2012) in Materials Science and Engineering from Sabanci University. Following his graduation, he studied computational screening of MOF materials for CO2 separation and received his M.S. degree (2014) in Chemical-Biological Engineering from Koc University. He completed his PhD (2019) in Chemical Engineering from University College London (UCL) with his thesis on nonequilibrium molecular dynamics modelling of nanoporous membranes and joined to research group of Prof.Guillaume Maurin CNRS, ICGM and Chemistry Department of Université Montpellier 2, France as postdoctoral researcher. He recently joined to TUBITAK-MRC Materials Technologies Institute where he has a senior researcher position and his research focuses on electronic and molecular level modelling of nanoporous materials for membrane, adsorbent and catalytic applications.