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B2: Many-body effects and optimized mapping schemes for systematic coarse-graining

The growing number of coarse-grained models of complex fluids has taught us that the many-body contributions are intrinsic for coarse-grained representations and cannot be neglected if one wants to quantitatively reproduce thermodynamic and structural properties of the system. The goal of this proposal is to extend the existing coarse-graining procedures and statistical samplers to many-body basis functions. The project will also provide the consortium with a well-developed platform for systematic coarse-graining (VOTCA package, www.votca.org).


The PCPDTBT Family: Correlations between Chemical Structure, Polymorphism, and Device Performance
G. L. Schulz, F. S. U. Fischer, D. Trefz, A. Melnyk, A. Hamidi-Sakr, M. Brinkmann, D. Andrienko, S. Ludwigs
Macromolecules 50 (4), 1402-1414 (2017);
doi:10.1021/acs.macromol.6b01698

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

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.

Comparison of systematic coarse-graining strategies for soluble conjugated polymers
Christoph Scherer and Denis Andrienko
Eur. Phys. J. Spec. Top. 225, 1441-1461, (2016);
doi:10.1140/epjst/e2016-60154-9

We assess several systematic coarse-graining approaches by coarse-graining poly(3-hexylthiophene-2,5-diyl) (P3HT), a polymer showing π-stacking of the thiophene rings and lamellar ordering of the π-stacked structures. All coarse-grained force fields are ranked according to their ability of preserving the experimentally known crystalline molecular arrangement of P3HT. The coarse-grained force fields parametrized in the amorphous melt turned out to accurately reproduce the structural quantities of the melt, as well as to preserve the lamellar ordering of the P3HT oligomers in π-stacks. However, the exact crystal structure is not reproduced. The combination of Boltzmann inversion for bonded and iterative Boltzmann inversion with pressure correction for nonbonded degrees of freedom gives the best coarse-grained model.

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