Atomistic Molecular Modelling and Simulation for Prediction Transport Diffusion Coefficients of Liquid Mixtures

Pr. Jadran VRABEC

Chair of Thermodynamics & Process Engineering, Technical University of Berlin, Germany.

Liquids appearing in nature and industrial applications are essentially multicomponent. However, only data on binary diffusion coefficients are relatively abundant because higher order mixtures are significantly more complex. Molecular modeling and simulation offers a promising route for predicting transport diffusion coefficients and for understanding the underlying phenomena on a microscopic basis. Equilibrium molecular dynamics simulations and the Green-Kubo formalism can be used to predict Onsager and Maxwell-Stefan diffusion coefficients. Subsequently, the thermodynamic factor has to be used to transform these data to Fick diffusion coefficients. An overview on the process from devising molecular interaction models employing quantum chemical data to the prediction of Fick diffusion coefficients of multi-component liquid mixtures by atomistic means is given.


Pr. Jadran VRABEC : Full Professor for Thermodynamics and Process Engineering at the Technical University of Berlin, Germany since 2018. His work is situated around molecular modeling and simulation for process and energy engineering applications. After studying process engineering at the Ruhr-University of Bochum, he also accepted his PhD there in 1996. Subsequent to an interim phase working as a management consultant, he became a group leader for molecular thermodynamics at the University of Stuttgart, where he received his habilitation in 2007. Between 2009 and 2018, he was full professor for Thermodynamics and Energy Technology at the University of Paderborn, Germany. Vrabec has co-authored about 200 peer-reviewed research papers, most of which discuss different aspects of atomistic molecular modeling and simulation methods. He has a strong interest in high-performance computing and the according development of simulation software. Together with his co-authors, he carried out molecular dynamics simulations for the largest system that was described on the atomistic scale. Vrabec is active in different German and European working parties for thermodynamics and molecular simulation.