Janke
The proposed project dealt with theoretical modeling and computer simulations of the statistical physics of macromolecules under the constraint of attractive substrates or geometrical confinement restrictions. One goal was the continuation of studies on the adsorption of poly(3-hexylthiophene) (P3HT) to a silver substrate, utilizing available experimental results. An important aspect was investigating the clustering properties of polymers adsorbed to the surface and exploring similarities to particle condensation. Another objective was to extend the study of polymer adsorption to curved surfaces, moving from flexible to semiflexible cases, which was conceptually important for understanding the adsorption propensity of polymers to nanoparticles. Additionally, surface-induced crystallization was to be explored. Similarly, recent results on the aggregation of flexible polymers were to be generalized to the semiflexible case. By using a generic polymer model, this research aimed to provide a theoretical background applicable to various amyloid projects within the CRC (Collaborative Research Center). The project also planned to consider confinement and (quenched) disorder effects, which are relevant to the “crowded cell” problem. To disentangle the interplay of multiple constraints, generic coarse-grained models were primarily utilized. Methodologically, close cooperation with the two other theory projects was sought, aiming for algorithmic improvements such as the true microcanonical ensemble, massively parallel computations, and incorporating machine learning concepts, particularly for (nano)pattern recognition in the numerical data.
Highlighted Publications:
- Johannes Zierenberg, Philipp Schierz, and Wolfhard Janke, Canonical free-energy barrier of particle and polymer cluster formation. Nature Communications 8, 14546 (2017)
- H. Christiansen, M. Weigel, and W. Janke, Accelerating Molecular Dynamics Simulations with Population Annealing. Phys. Rev. Lett. 122, 060602 (2019)
- Stefan Schnabel and Wolfhard Janke, Accelerating polymer simulation by means of tree data-structures and a parsimonious Metropolis algorithm. Comput. Phys. Commun. 256, 107414 (2020)