SKM 2021 – wissenschaftliches Programm
CPP 6.18: Poster
Dienstag, 28. September 2021, 17:30–19:30, P
Aggregation of several flexible-semiflexible block-copolymer chains: flat histogram Monte Carlo simulation — •Viktor Ivanov1,2, Ekaterina Kruglova2, Julia Martemyanova2, Timur Shakirov1, and Wolfgang Paul1 — 1Martin-Luther-University Halle-Wittenberg, Institute of Physics, 06099, Halle, Germany — 2Lomonosov Moscow State University, Faculty of Physics, 119992 Moscow, Russia
We study conformational properties of a single multi-block copolymer chain consisting of flexible (F) and semi-flexible (S) blocks with equal composition of F- and S-units and with different affinity to a solvent, as well as the aggregation of several such chains. We perform flat histogram Monte Carlo simulations based on the stochastic approximation Monte Carlo (SAMC) algorithm. We use the two-dimensional density of states, which depends on the energy of intramolecular stiffness and on the energy of non-valence interactions. We present data on different non-trivial globular morphologies, including several structures with high orientational ordering of bonds. Pseudo-phase diagrams in variables temperature vs. stiffness parameter are presented for different values of the block length. We also present our recent results on the aggregation behaviour of several FS-block-copolymer chains and discuss the possibility of shape-persistent aggregation of globules. We acknowledge the financial support from RFBR (grant 19-53-12006-NNIO-a) and DFG (project PA 473/18-1) and thank Moscow State University Supercomputer Center for providing the computational resources.