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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 9: Crystallization, Nucleation and Self-Assembly II
CPP 9.7: Vortrag
Montag, 18. März 2024, 16:45–17:00, H 2032
Investigating the Crystallization Behavior of Polymer Nanocomposites Through Molecular Dynamics Simulations — •Hailong Yu1,2 and Jens-Uwe Sommer1 — 1Leibniz-Institut für Polymerforschung Dresden, Hohe Strasse 6, 01069 Dresden, Germany — 2State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, College of Materials Science and Engineering, Donghua University, 201620, Shanghai, China
Using molecular dynamics with the CG-PVA model [C. Luo and J.-U. Sommer, Computer Physics Communications 2009, 180, (8), 1382-1391] and primitive path analysis, we explored the crystallization of polymer nanocomposites with varied nanoparticle concentrations. Three systems, all employing repulsive potentials but differing in the number of nanoparticles, were examined within a matrix of long polymer chains. During crystallization, it was observed that nanoparticles migrated into interlamellar regions, aligning with the amorphous phase, as evidenced by the radial distribution function (RDF) analysis. This suggests not only the spatial confinement of nanoparticles but also their displacement from PVA's crystalline domains. These results are in agreement with recent experimental observations [K. Bornani et al., ACS Macro Letters 2022, 11, (6), 818-824]. The pure system, devoid of nanoparticles, exhibited higher crystallization temperatures and crystal ratios than nanocomposite counterparts, with consistently lower entanglement lengths during both crystallization and melting. These results show nanoparticles' crucial impact on polymer crystallization, affecting thermal behavior and structure.
Keywords: polymer crystallization; molecular dynamics simulations; nanocomposite materials