Citation: 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 shu

Kinetic Monte Carlo Simulations of Polymer Cold Crystallization

Department of Polymer Science and Engineering, State Key Lab of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China

Corresponding author: Wen-Bing Hu, wbhu@nju.edu.cn
Received Date: 13 November 2018
Revised Date: 25 December 2018
Available Online: 15 February 2019

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.
- Polymer,
- Cold crystallization,
- Monte Carlo
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