Nucleation theory of polymer crystallization with conformation entropy

POLYMER

卷:186

Article

Yokota, Hiroshi¹  Kawakatsu, Toshihiro² 

[1] RIKEN, Interdisciplinary Theoret & Math Sci iTHEMS, Wako, Saitama 3510198, Japan

[2] Tohoku Univ, Grad Sch Sci, Dept Phys, Aoba Ku, Sendai, Miyagi 9808578, Japan

关键词: Polymer crystallization;    Nucleation theory;   

DOI  :  10.1016/j.polymer.2019.121975

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

Free