Regensburg 2022 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 9: Modeling and Simulation of Soft Matter (joint session CPP/DY)

CPP 9.3: Talk

Monday, September 5, 2022, 15:30–15:45, H39

Identification of glass transition temperature for polymer melts using data-driven methods — •Atreyee Banerjee, Hsiao-ping Hsu, Oleksandra Kukharenko, and Kurt Kremer — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

On fast cooling, the dynamics of polymer melts slow down exponentially, leading to solid glassy states without any drastic change in the structural structure. We employ data-driven methods based on purely confomational fluctuations to identify the glass transition temperature for a coarse-grained weakly semi-flexible polymer model. More precisely, we used principal component analysis (PCA) to quantify the conformational fluctuations and identify a sharp change in fluctuation around the glass transition temperature. The first eigen value of PCA shows a clear difference below and above glass transition temperatures. The new method of glass transition temperature predicted from PCA considers local structural fluctuations and does not depend on any fitting parameters like the existing methods.