SKM 2023 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Crystallization, Nucleation and Self-Assembly
CPP 19.3: Talk
Tuesday, March 28, 2023, 10:15–10:30, MER 02
How to grow semicrystalline lamellae in MD simulations — William Fall1,2, Jörg Baschnagel1, Olivier Lhost3, and •Hendrik Meyer1 — 1Institut Charles Sadron, CNRS UPR22 and Université de Strasbourg, France — 2LPS Université Paris-Saclay, Orsay, France — 3TotalEnergies One Tech Belgium, Zone Industrielle C, 7181 Feluy, Belgium
To investigate the influence of short chain branches in the crystallization of high molecular weight polyethylene (PE) we adapted a united monomer model for molecular dynamics simulations. We showed recently that a small fraction of branches allows to control the lamellar thickness in the semicrystalline structures [Macromol 55 (2022) 8434]. This work is extended to bidisperse mixtures of highly entangled C4000 and C400 with different branch distributions mimicking industrial PE morphologies. A self-seeding protocol is presented which allows to simulate the growth of well aligned lamella, and analyse morphological features. We thank TotalEnergies for funding and GENCI/IDRIS (Orsay) and CAIUS/HPC centre (Strasbourg).