Nucleation theory of polymer crystallization with conformation entropy

Hiroshi Yokota, Toshihiro Kawakatsu

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Based on classical nucleation theory, we propose a couple of theoretical models for the nucleation of polymer crystallization, i.e. one for a single chain system (Model S) and the other for a multi-chain system (Model M). In these models, we assume that the nucleus is composed of tails, loops and a cylindrical ordered region, and we evaluate the conformation entropy explicitly by introducing a transfer matrix. Using these two models, we evaluate the occurrence probability of critical nucleus as a function of the polymer chain stiffness. We found that the critical nucleus in Model M is easier to occur than in Model S because, for semi-flexible chains, the nucleus in Model M can grow by adding a new polymer chain into the nucleus rather than to diminish the loop and tail parts as in the case of Model S.

Original languageEnglish
Article number121975
JournalPolymer
Volume186
DOIs
Publication statusPublished - 2020 Jan 9

Keywords

  • Nucleation theory
  • Polymer crystallization

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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