A6: Dynamische Heterogenitäten in vergröberten und detaillierten Modellen für Flüssigkristalle und ionische Flüssigkeiten

Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics
Tristan Bereau, Joseph F. Rudzinski
Physical Review Letters 121 (25), (2018);
doi:10.1103/physrevlett.121.256002

Effects of Silica Surfaces on the Structure and Dynamics of Room-Temperature Ionic Liquids: A Molecular Dynamics Simulation Study
Tamisra Pal, Constantin Beck, Dominik Lessnich, Michael Vogel
The Journal of Physical Chemistry C 122 (1), 624-634 (2017);
doi:10.1021/acs.jpcc.7b10567

Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales
Biswaroop Mukherjee, Christine Peter, Kurt Kremer
The Journal of Chemical Physics 147 (11), 114501 (2017);
doi:10.1063/1.5001482

Role of Dynamic Heterogeneities in Ionic Liquids: Insights from All-Atom and Coarse-Grained Molecular Dynamics Simulation Studies
Tamisra Pal, Michael Vogel
ChemPhysChem 18 (16), 2233-2242 (2017);
doi:10.1002/cphc.201700504

Computational materials discovery in soft matter
T. Bereau, D. Andrienko, K. Kremer
APL Mat 4, 053101 (2016);
doi:10.1063/1.4943287

↓ Abstract anzeigen↑ Abstract ausblenden Soft matter embodies a wide range of materials, which all share the common characteristics of weak interaction energies determining their supramolecular structure. This complicates structure-property predictions and hampers the direct application of data-driven approaches to their modeling. We present several aspects in which these methods play a role in designing soft-matter materials: drug design as well as information-driven computer simulations, e.g., histogram reweighting. We also discuss recent examples of rational design of soft-matter materials fostered by physical insight and assisted by data-driven approaches. We foresee the combination of data-driven and physical approaches a promising strategy to move the field forward.

Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields
J.F. Rudzinski, T. Bereau
The European Physical Journal Special Topics 225 (8-9), 1373-1389 (2016);
doi:10.1140/epjst/e2016-60114-5

Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information
Joseph F. Rudzinski, Kurt Kremer, Tristan Bereau
The Journal of Chemical Physics 144 (5), 051102 (2016);
doi:10.1063/1.4941455

A molecular dynamics simulations study on the relations between dynamical heterogeneity, structural relaxation, and self-diffusion in viscous liquids
Patrick Henritzi, André Bormuth, Felix Klameth, Michael Vogel
The Journal of Chemical Physics 143 (16), 164502 (2015);
doi:10.1063/1.4933208