International Workshop on Molecular Modeling and Simulation
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03-01-2021
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International Workshop on Molecular Modeling and Simulation
Monday – 03-01-2021
09:45
iCal
Plenarysession / Openingsession
Chair(s)
Prof. Dr. Jadran Vrabec (Technische Univeristät Berlin)
Room:
Virtual Room 1
Topic:
Form of presentation:
Lecture
Duration:
95 Minutes
09:45
Opening
10:00
Dynamics and transport at and through interfaces by molecular dynamics simulation
Dr. Jean Marc Simon | CNRS-Université de Bourgogne | France
10:40
Transport properties of fluid mixtures at near critical conditions by molecular simulation
Dr. Gabriela Guevara Carrion | TU Berlin / Institut für Prozess- und Verfahrenstechnik (FG Dynamik und Betrieb technischer Anlagen) | Germany
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Authors:
Dr. Gabriela Guevara Carrion | TU Berlin / Institut für Prozess- und Verfahrenstechnik (FG Dynamik und Betrieb technischer Anlagen) | Germany
Prof. Dr. Jadran Vrabec | TU Berlin | Germany
11:00
Computational Investigation of the Soret Coefficient in the Context of Host/Ligand Binding
Dr. Daniel Markthaler | University of Stuttgart | Germany
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Authors:
Dr. Daniel Markthaler | University of Stuttgart | Germany
Shilpa Mohankumar | Forschungszentrum Jülich GmbH | Germany
Prof. Dr. Simone Wiegand | Forschungszentrum Jülich GmbH | Germany
Prof. Dr. Niels Hansen | University of Stuttgart | Germany
11:40
iCal
Ionic Systems
Chair(s)
Juniorprofessor Simon Stephan (TU Kaiserslautern)
Room:
Virtual Room 1
Topic:
Form of presentation:
Lecture
Duration:
60 Minutes
11:40
NaCl precipitate nucleation from aqueous solution: a simple system holding some surprises
Dr. Nils Zimmermann | Hamburg University of Technology | Germany
12:00
ChemTraYzing Ionic Liquids
Dr. Wassja Alexander Kopp | RWTH Aachen University | Germany
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Authors:
Dr. Wassja Alexander Kopp | RWTH Aachen University | Germany
Felix Schmalz | RWTH Aachen University | Germany
Daniel Mehlis | RWTH Aachen University | Germany
Maxim Papusha | RWTH Aachen University | Germany
Prof. Dr. Kai Leonhard | RWTH Aachen University | Germany
12:20
Molecular Thermodynamics Approach to the Relative Permittivity
Jun. Prof. Dr.-Ing. Maximilian Kohns | Technische Universität Kaiserslautern | Germany
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Authors:
Jun. Prof. Dr.-Ing. Maximilian Kohns | Technische Universität Kaiserslautern | Germany
Joshua Marx | Technische Universität Kaiserslautern | Germany
Univ.-Prof. Dr.-Ing. Kai Langenbach | Universität Innsbruck | Austria
12:40
iCal
Virtual Networking
Room:
Virtual Room 1
Topic:
Form of presentation:
Lecture
Duration:
60 Minutes
13:40
iCal
Macromolecules / Polar Fluids
Chair(s)
Jun. Prof. Dr.-Ing. Maximilian Kohns (Technische Universität Kaiserslautern)
Prof. Dr. Kai Leonhard (RWTH Aachen)
Room:
Virtual Room 1
Topic:
Form of presentation:
Lecture
Duration:
80 Minutes
13:40
Designing compatibilizers for polymer blends: A dissipative dynamics study
Tianhang Zhou | Technische Universität Darmstadt | Germany
Dr. José Gámez | Covestro Deutschland AG | Germany
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Authors:
Tianhang Zhou | Technische Universität Darmstadt | Germany
Dr. José Gámez | Covestro Deutschland AG | Germany
Prof. Dr. Florian Müller-Plathe | Technische Universität Darmstadt | Germany
14:00
Multiscale modeling of the structural formation in biological macromolecular systems using data-driven coupling
Philipp Nicolas Depta | Hamburg University of Technology | Germany
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Authors:
Philipp Nicolas Depta | Hamburg University of Technology | Germany
Dr. Uwe Jandt | Deutsches Elektronen-Synchrotron DESY | Germany
Cornelius Jacobi | Hamburg University of Technology | Germany
Prof. Dr.-Ing. Maksym Dosta | Hamburg University of Technology | Germany
Prof. An-Ping Zeng | Hamburg University of Technology | Germany
Prof. Dr.-Ing. habil. Dr. h.c. Stefan Heinrich | Hamburg University of Technology | Germany
14:20
Molecular Orientation Structure and Thermodynamics in Mixtures of Fluids with Different Polarity
Joshua Marx | University of Innsbruck | Austria
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Authors:
Joshua Marx | University of Innsbruck | Austria
Univ.-Prof. Dr.-Ing. Kai Langenbach | University of Innsbruck | Austria
14:40
Multi-criteria Optimisation of Molecular Models of Water
Aditya Kulkarni | Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik | Germany
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Authors:
Aditya Kulkarni | Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik | Germany
Prof. Dr. Michael Bortz | Fraunhofer Institute for Industrial Mathematics (ITWM) | Germany
Karl-Heinz Küfer | Fraunhofer Institute for Industrial Mathematics (ITWM) | Germany
Jun. Prof. Dr.-Ing. Maximilian Kohns | Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik | Germany
Prof. Dr.-Ing. Hans Hasse | Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik | Germany
15:20
iCal
Poster short presentations
Chair(s)
Prof. Dr. Jadran Vrabec (Technische Univeristät Berlin)
Room:
Virtual Room 1
Topic:
Form of presentation:
Lecture
Duration:
60 Minutes
16:20
iCal
Digital poster foyer
Room:
Virtual Room 1
Topic:
Form of presentation:
Lecture
Duration:
70 Minutes