Berlin 2024 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.35: Poster

Dienstag, 19. März 2024, 18:00–20:00, Poster E

Aggregation of copolymer chains consisting of flexible and semi-flexible segments: A stochastic approximation Monte Carlo simulation — •Julia Martemyanova, Timur Shakirov, Viktor Ivanov, and Wolfgang Paul — Martin-Luther-University Halle-Wittenberg, Halle (Saale), Germany

We use flat histogram Monte Carlo simulations based on the stochastic approximation Monte Carlo (SAMC) algorithm to study aggregation behavior of several multi-block copolymer chains consisting of flexible and semi-flexible segments with equal composition. We compare algorithms with the one-dimensional density of states, which depends on the total energy, and with 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 morphologies of aggregates, including several structures with high orientational ordering of bonds and with microseparation of segments of different types. Our aim is to identify single chain morphologies which are able to aggregate in a shape-persistent fashion. We also want to learn to which degree such aggregation is stable without the presence of specific interactions like, e.g., hydrogen bonding. We acknowledge the financial support from DFG (project PA 473/18-1).

Keywords: copolymers; aggregation; computer simulation; flat histogram Monte Carlo