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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.17: Poster

Tuesday, March 19, 2024, 18:00–20:00, Poster E

Polymer crystallization in bulk and on substrates: flat histogram Monte Carlo simulation — •Evgeniia Filimonova, Timur Shakirov, and Viktor Ivanov — Martin-Luther-University Halle-Wittenberg, Halle (Saale), Germany

We use the stochastic approximation Monte Carlo (SAMC) simulation to study crystallization in melts of short polymes chains in the bulk and under confinement (between two hard walls). SAMC allows to sample configurations uniformly over the whole interval of energies in microcanonical ensemble and analyse the transition between amorphous melt at high energies and homogenous crystal at low energies, with a variety of inhomogeneous partially crystalline configurations inbetween. We have proposed new methods for analysis of local crystal ordering based on bond order parameters calculated for properly averaged particle coordinates, which has allowed us to observe the coexistence of domains with different local crystalline symmetries. In melts confined between two walls, 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. Our aim is to identify physical factors which are responsible for one of two possible scenarios of surface-induced polymer crystallization: heterogeneous nucleation or prefreezing.

Keywords: polymer crystallization; computer simulation