Regensburg 2022 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 41: Crystallization, Nucleation and Self-Assembly
CPP 41.3: Vortrag
Donnerstag, 8. September 2022, 15:45–16:00, H39
Learning the Crystallisation Behaviour of Bidisperse Branched Model Polymers using Coarse-Grained Molecular Dynamics Simulations — •William Fall1, Joerg Baschnagel1, Olivier Lhost2, and Hendrik Meyer1 — 1Institut Charles Sadron, 23 rue du Loess, 67034 Strasbourg Cedex, France. — 2TotalEnergies One Tech Belgium, Zone Industrielle C, 7181 Feluy, Belgium
Model polymer systems allow fundamental questions about polymer crystallisation to be tackled precisely. Molecular dynamics (MD) simulations can provide insights but studying large lamellar structures is challenging. Meyer and Muller-Plathe set the stage for molecular dynamics (MD) simulations of large lamella structures, by demonstrating that reproducing local crystalline structures is unimportant when large crystalline and amorphous regions dominate properties. Here, the role of short chain branches (SCBs) (C4) on the melt and crystalline properties of monodisperse polyethylene systems (C400) is investigated, using CGMD simulations. SCBs are grown into the melt to minimise computational expense, providing access to large systems. Cooling and heating cycles reveal the crystalline morphology depends strongly on both cooling rate and number of branches. Bidisperse mixtures of ultra-long C4000 and C400 are also studied, with different branch distributions, which mimic industrial PE morphologies. Via self-seeding, well aligned lamella are grown and morphological features, i.e. tie chains analysed. We begin to address how these features influence crystalline structure and material properties. We thank TotalEnergies for funding and GENCI/IDRIS (Orsay) and CAIUS/HPC centre.