Effects of diffusion barriers on the temperature dependence of polymer crystallization rates

Jun Cai, Jiping Wang, Chenghuan Xu, Wenbing Hu*

Department of Polymer Science and Engineering, State Key Laboratory of Coordination Chemistry, Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University, 210023 Nanjing, China.
*E-mail：wbhu@nju.edu.cn

We employed kinetic Monte Carlo simulations of bulk lattice polymers to investigate the kinetics of polymer isothermal crystallization in a broad temperature range. Four diffusion barrier parameters were taken into consideration, i.e. the frictional barrier E_f induced by the leaving neighbors of monomers, the diffusion barrier E_r for sliding diffusion of polymers in the crystalline phase, the barriers of the transition from trans to gauche conformation and the reverse transition E_t and E_g, respectively. E_f affects the crystallization kinetic greatly at low temperatures. E_r affects less but appears more important at high temperatures than low temperatures. A larger E_t and E_g reduces significantly the crystallization rate at low temperatures. The results shed light onto the comprehension understanding of polymer crystallization kinetics at low temperatures.