Regensburg 2022 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Poster 1

CPP 12.23: Poster

Monday, September 5, 2022, 18:00–20:00, P1

Crystallization of short polymer chains at hard walls: stochastic approximation Monte Carlo simulation (SAMC) — •Evgeniia Filimonova, Timur Shakirov, and Viktor Ivanov — Martin- Luther-University Halle-Wittenberg, Institute of Physics, 06099, Halle, Germany

Our research is devoted to crystallization in polymer melts in the presence of hard walls. An interface to a solid material can initiate crystallization in polymer liquids by either heterogeneous nucleation or prefreezing. Our goal is to reveal physical factors which are responsible for one of these two scenarios of surface-induced polymer crystallization. We use coarse-grained model and perform stochastic approximation Monte Carlo (SAMC) simulation. 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 neighbours analysis, nematic order parameter, etc.), we suggested new order parameters based on scalar products of bonds between nearest neighbours. 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.