SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.32: Poster

Mittwoch, 29. März 2023, 11:00–13:00, P1

Bond order parameters in crystallization of short polymer chains in thin films: SAMC simulation — •Evgeniia Filimonova, Timur Shakirov, and Viktor Ivanov — Martin Luther University of Halle-Wittenberg, Institute of Physics, 06120, Halle (Saale), Germany

We study the crystallization of polymer melts in thin films using a coarse-grained model and stochastic approximation Monte Carlo (SAMC) simulation. Our goal is to reveal physical factors which are responsible for one of two possible scenarios of surface-induced polymer crystallization: heterogeneous nucleation or prefreezing. We have developed an approach that allows us to identify the translational and orientational local ordering by means of comparing our system configurations with reference crystalline structures of different symmetries. In addition to calculating the usual order parameters (Steinhardt parameters, common neighbors analysis, nematic order parameter, etc.), we suggested new order parameters based on scalar products of bonds between nearest neighbors. We observe a coexistence of an isotopic structure in the center of the film with ordered structures at the walls at intermediate values of energies (in microcanonical analysis). A change in the crystal structure accompanying a change in density at different energies is also shown. Financial support of the International Graduate School AGRIPOLY supported by the European Social Fund (ESF) and the Federal State Saxony-Anhalt is acknowledged.