B2: Many-body effects and optimized mapping schemes for systematic coarse-graining
The goal of the B2 project is two-fold. First, it provides the consortium with a powerful platform for systematic coarse-graining using a wide variety of techniques (VOTCA package, www.votca.org). The second, scientific goal is the development of many-body CG potentials using two different techniques: the first route focuses on the development and application of CG models with short-range three-body potentials, in particular the optimization of the three-body potentials with respect to measurable thermodynamic properties. The second part explores the many-body local-density-dependent potentials.
Ultra-coarse-graining of homopolymers in inhomogeneous systems
Journal of Physics: Condensed Matter 33 (25),
254002
(2021);
doi:10.1088/1361-648x/abf6e2
Computing inelastic neutron scattering spectra from molecular dynamics trajectories
Scientific Reports 11 (1),
(2021);
doi:10.1038/s41598-021-86771-5
BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
J. Chem. Phys. 154,
124123
(2021);
URL: https://aip.scitation.org/doi/10.1063/5.0045441
doi:10.1063/5.0045441
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
Journal of Chemical Theory and Computation 16 (5),
3194-3204
(2020);
doi:10.1021/acs.jctc.9b01256
Understanding three-body contributions to coarse-grained force fields
Physical Chemistry Chemical Physics 20 (34),
22387-22394
(2018);
URL: http://dx.doi.org/10.1039/C8CP00746B
doi:10.1039/c8cp00746b
The PCPDTBT Family: Correlations between Chemical Structure, Polymorphism, and Device Performance
Macromolecules 50 (4),
1402-1414
(2017);
doi:10.1021/acs.macromol.6b01698
Computational materials discovery in soft matter
APL Mat 4,
053101
(2016);
doi:10.1063/1.4943287
Comparison of systematic coarse-graining strategies for soluble conjugated polymers
Eur. Phys. J. Spec. Top. 225,
1441-1461,
(2016);
doi:10.1140/epjst/e2016-60154-9
Contact
- Dr. Denis Andrienko
- Max Planck-Institut für Polymerforschung
- Ackermannweg 10
- D-55128 Mainz
- Tel: +49 6131 379147
- Fax: +49 6131 379340
- denis.andrienkox@BvOEsApuqmpip-mainz.mpg.de
- http://www2.mpip-mainz.mpg.de/~andrienk/
- Dr. Arash Nikoubashman
- Institut für Physik
- Universität Mainz
- Staudingerweg 9
- D-55128 Mainz
- Tel: +49 06131-39-20497
- Fax: +49 6131-39-20496
- Sekr: +49 6131 3920495
- anikoubaCclTNAtt@iKxMkcrmM-uni-mainz.de
- http://www.staff.uni-mainz.de/anikouba/