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2021 – Publications

Project B8 (N): Hydrodynamic Simulation of Passive and Active Janus Particles Janus particles are colloidal particles whose surface has been modified differently in different locations, creating so-called patches. The patches are designed in a way to generate directional interactions between the Janus particles. Janus particles, therefore, often self-assemble into ordered structures, commonly referred to as lattices or crystal structures, even though the system still is a colloidal solution. By variation of the chemical nature, size and location of the patches, a rich set of lattice structures is accessible. In our work so far, we have focused on triblock Janus particles, which carry attractive van-der-Waals patches on the poles and repulsive electrostatic charges around the equator. We developed a detailed dissipative-particle dynamics model for them, which includes surface chemistry and explicit solvent molecules. With this model and our newly devised adaptive metadynamics method, we could clarify their self-assembly into two-dimensional ordered […]

Project A10 (New): Population control of multiple walker simulations via a birth/death process Conventional Molecular Dynamics (MD) simulations are generally unable to access the long-timescale phenomena that are common in nature. This timescale problem comes from the fact that a typical free energy landscape consists of many metastable states separated by high free energy barriers. If the barriers are much higher than the thermal energy, the system is kinetically trapped in some metastable state and barrier crossings will be rare events on the time scales that we can simulate. One strategy to alleviate this time scale problem is to employ collective variable (CV) based enhanced sampling methods such as metadynamics. A common way to improve the performance of CV-based methods is to employ multiple walkers that share a bias potential and collaboratively sample the free energy landscape. In this way, one reduces the wall-clock time for convergence and makes better […]

Research opportunities for Ukrainian scientists The Collaborative Research Centre Transregio 146 "Multiscale Simulation Methods for Soft Matter Systems" in Mainz and Darmstadt is offering research opportunities to Ukrainian scientists who fled Uraine. If you are for example a physicist, chemist, mathematician, computer scientist or engineer, and your research interests are within the scope of the TRR146, please contact us, and we will figure something out. Please contact: mhaack@uni-mainz.de

Dr. Raffaello Potestio Physics Dept., University of Trento, Italy Via Sommarive 14 I-38123 Povo, Trento Tel: +39 461 282912 Mail: raffaello.potestio@unitn.it Further information

Members Dr. Denis Andrienko Prof. Dr.-Ing. André Brinkmann Prof. Dr. Michele Cascella Dr. Robin Cortes-Huerto Dr. Kostas Daoulas Prof. Dr. Gregor Diezemann Prof. Dr. Burkhard Dünweg Prof. Dr. Herbert Egger Prof. Dr. Jürgen Gauss Prof. Dr. Martin Hanke-Bourgeois Jun.-Prof. Dr. Lisa Hartung Prof. Dr. Kurt Kremer Dr. Oleksandra Kukharenko Prof. Dr. Benno Liebchen Prof. Dr. Maria Lukáčová Prof. Dr. Florian Müller-Plathe Dr. Arash Nikoubashman Prof. Dr.-Ing. Martin Oberlack Dr. Joseph F. Rudzinski Prof. Dr. Friederike Schmid Prof. Dr. Thomas Speck Dr. Lukas Stelzl Dr. Stella Stopkowicz Dr. Torsten Stühn Prof. Dr. Nico van der Vegt Dr. Peter Virnau Prof. Dr. Michael Vogel Prof. Dr. Michael Wand Prof. Dr. Yongqi Wang

Prof. Dr. Gregor Diezemann Department Chemie Johannes Gutenberg-Universität Mainz Duesbergweg 10-14 D-55128 Mainz Tel: +49 6131 39 23735 Mail: diezeman@uni-mainz.de Further information

Prof. Dr. Jürgen Gauss Department Chemie Johannes Gutenberg-Universität Mainz Duesbergweg 10-14 D-55128 Mainz Tel: +49 6131 39 23736 Mail: gauss@uni-mainz.de Further information

Prof. Dr. Kurt Kremer Max Planck-Institut für Polymerforschung Ackermannweg 10 D-55128 Mainz Tel: +49 6131 379140 Fax: +49 6131 379340 Secr: +49 6131 379141 Mail: kremer@mpip-mainz.mpg.de Further information

Collaborators Prof. Dr. Markus Bachmayr Dr. Tristan Bereau Prof. Dr. Davide Donadio Dr. Sara Jabbari Farouji Dr. Alf Gerisch Prof. Dr. Andreas Hildebrandt Prof. Dr. Jens Lang Dr. Frédéric Leroy Dr. Yuki Nagata Dr. Raffaello Potestio Prof. Dr. Thorsten Raasch Dr. Giovanni Settanni Prof. Dr. Marialore Sulpizi Prof. Dr. Omar Valsson