Kinetic Monte Carlo Simulations of Polymer Cold Crystallization

Cheng-Huan Xu; Ji-Ping Wang; Wen-Bing Hu

doi:10.1007/s10118-019-2222-3

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Kinetic Monte Carlo Simulations of Polymer Cold Crystallization

ARTICLE | Updated：2021-02-18

- Kinetic Monte Carlo Simulations of Polymer Cold Crystallization
- Chinese Journal of Polymer Science Vol. 37, Issue 6, Pages: 627-632(2019)
- Affiliations：
  
  Department of Polymer Science and Engineering, State Key Lab of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China
- Author bio：
  
  wbhu@nju.edu.cn
- Funds：
- DOI：10.1007/s10118-019-2222-3
  CLC：
- Received：13 November 2018，
  
  Revised：2018-12-25，
  
  Accepted：07 January 2019，
  
  Online First：15 February 2019，
  
  Published：2019-06
- Accepted：
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Citation: Xu, C. H.; Wang, J. P.; Hu, W. B. Kinetic Monte Carlo simulations of polymer cold crystallization. Chinese J. Polym. Sci. 2019, 37, 627–632

Cheng-Huan Xu, Ji-Ping Wang, Wen-Bing Hu. Kinetic Monte Carlo Simulations of Polymer Cold Crystallization[J]. Chinese Journal of Polymer Science, 2019, 37(6): 627-632.
Citation: Xu, C. H.; Wang, J. P.; Hu, W. B. Kinetic Monte Carlo simulations of polymer cold crystallization. Chinese J. Polym. Sci. 2019, 37, 627–632 DOI： 10.1007/s10118-019-2222-3.

Cheng-Huan Xu, Ji-Ping Wang, Wen-Bing Hu. Kinetic Monte Carlo Simulations of Polymer Cold Crystallization[J]. Chinese Journal of Polymer Science, 2019, 37(6): 627-632. DOI： 10.1007/s10118-019-2222-3.

摘要

Abstract

We performed kinetic Monte Carlo simulations of a lattice polymer model holding intramolecular and intermolecular activation barriers for polymer diffusion

on the basis of the previous dynamic Monte Carlo simulations of polymer crystallization. We explored the effective parameter sets for two barriers to freeze the amorphous polymers at low temperatures. The subsequent heating process of the frozen amorphous polymers exhibits clear cold crystallization behaviors. We made preliminary investigation on the crystallinity and the morphology of polymer crystallites yielded during the cold crystallization

which appear in consistence with our common experimental observations. Our present work paves the way for molecular simulations of hot and cold polymer crystallization in the whole temperature range between the glass transition temperature and the melting temperature.

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references

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