A6: Dynamic heterogeneities in coarse-grained and fine-grained models of liquid crystals and ionic liquids
While the connection between the length scales of simulation models with multiple levels of resolution is provided by the mapping scheme, the link between the different time scales is not known a priori. In this project, we address this problem for two systems exhibiting a range of time scales, namely smectic liquid crystals, and structural and dynamical heterogeneities of ionic liquids. We use dynamic rescaling and Markov state modelling (MSMs) to analyse the kinetic properties of coarse grained (CG) models. A newly developed concept of biasing MSMs helps us to identify sources of kinetic discrepancies and will be used to optimize CG force fields with respect to kinetics and transition barriers.
Dynamical properties across different coarse-grained models for ionic liquids
Journal of Physics: Condensed Matter 33 (22),
224001
(2021);
doi:10.1088/1361-648x/abe6e1
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics
Journal of Physics: Condensed Matter 33 (20),
204002
(2021);
doi:10.1088/1361-648x/abe606
Coarse-grained conformational surface hopping: Methodology and transferability
Journal of Chemical Physics 153,
214110
(2020);
URL: https://doi.org/10.1063/5.0031249
doi:10.1063/5.0031249
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations
The Journal of Chemical Physics 151 (24),
244110
(2019);
doi:10.1063/1.5131105
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics
The Journal of Chemical Physics 150 (2),
024102
(2019);
doi:10.1063/1.5064808
On the relevance of electrostatic interactions for the structural relaxation of ionic liquids: A molecular dynamics simulation study
The Journal of Chemical Physics 150 (12),
124501
(2019);
doi:10.1063/1.5085508
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics
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
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
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
ChemPhysChem 18 (16),
2233-2242
(2017);
doi:10.1002/cphc.201700504
Computational materials discovery in soft matter
APL Mat 4,
053101
(2016);
doi:10.1063/1.4943287
Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields
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
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
The Journal of Chemical Physics 143 (16),
164502
(2015);
doi:10.1063/1.4933208
Contact
- Dr. Tristan Bereau
- Max Planck-Institut für Polymerforschung
- Ackermannweg 10
- D-55128 Mainz
- Tel: +49 6131 379478
- Fax: +49 6131 379340
- bereauw@qu_lEe_aYd.mpip-mainz.mpg.de
- http://www.mpip-mainz.mpg.de/~bereau/
- Prof. Dr. Kurt Kremer
- Max Planck-Institut für Polymerforschung
- Ackermannweg 10
- D-55128 Mainz
- Tel: +49 6131 379140
- Fax: +49 6131 379340
- Sekr: +49 6131 379141
- kremerrJH@tCXmpip-mainz.mpg.de
- https://www.mpip-mainz.mpg.de/en/kremer
- Prof. Dr. Michael Vogel
- Institut für Festkörperphysik
- Technische Universität Darmstadt
- Hochschulstr. 6
- D-64289 Darmstadt
- Tel: +49 6151 16 2933
- michael.vogelMOUdltu@Mphysik.tu-darmstadt.de
- https://www.ipkm.tu-darmstadt.de/research_ipkm/vogel_group/index.en.jsp