Wednesday, 28 March 2018
9:45am - 10:30am
Campus Stuttgart-Vaihingen, Pfaffenwaldring 47
Room V 47.03
Atomistic Molecular Simulations for Process Engineering: Methods, Tools and Results
Molecular modeling and simulation has a sound physical basis and is a versatile approach to numerous challenges in chemical engineering and energy technology. It relies on models for the molecular interactions which, once they are parameterized, contain the complete thermodynamic behavior of the considered material. This goes far beyond classical models, such as equations of state which describe e.g. thermal and caloric properties of bulk phases only. Molecular models also contain information on transport properties, the behavior of matter at interfaces, in pores, during phase change processes and under many other conditions. Moreover, the spatial and temporal resolution of simulation is typically many orders of magnitude better than in case of experimental approaches, while similar accuracies can often be reached. The crucial ingredients are molecular models, which nowadays often rely on quantum chemical ab initio data, computational tools that embody simulation methods and computing power that is provided by hardware.
Jadran Vrabec is full professor for Thermodynamics and Energy technology at the University of Paderborn, Germany since 2009. His work is centered 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. Subsequently 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. Vrabec has co-authored almost 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 national and European working parties for thermodynamics and molecular simulation.