Molecular Simulations of Controlled Polymer Crystallization in Polyethylene - Archive ouverte HAL
Article Dans Une Revue ACS Macro Letters Année : 2023

Molecular Simulations of Controlled Polymer Crystallization in Polyethylene

William S Fall
Olivier Benzerara
Olivier Lhost
  • Fonction : Auteur

Résumé

Multilamella polymer crystals are grown from the melt for the first time, in molecular dynamics simulations of a united-monomer model, with in excess of 1500000 unitedmonomers. Two-component systems comprised of equal weight fractions of 2000 united-monomer long chains and 200 unitedmonomer short chains are considered, with varying numbers of short butyl branches placed along the long chains. Utilizing two different cooling protocols, continuous-cooling and self-seeding, drastically different multilamella structures are revealed, which depend heavily on the branch content and crystallization protocol used. By self-seeding, well-aligned multilamella crystals are grown, which more clearly reveal the subtle alterations an increasing number of branches create on the size and shape of the crystallites in the early stages of spherulite formation. Under continuous cooling, this observation is almost completely obscured. At maximum thickness, chain portions as long as 100 united-monomers (200 carbons) are extended inside the crystalline lamella.
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Dates et versions

hal-04450018 , version 1 (12-02-2024)

Identifiants

Citer

William S Fall, Jörg Baschnagel, Olivier Benzerara, Olivier Lhost, Hendrik Meyer. Molecular Simulations of Controlled Polymer Crystallization in Polyethylene. ACS Macro Letters, 2023, 12 (6), pp.808-813. ⟨10.1021/acsmacrolett.3c00146⟩. ⟨hal-04450018⟩
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