Citation: Kun-Lun Xu, Bao-Hua Guo, Renate Reiter, Günter Reiter, Jun Xu. Simulation of secondary nucleation of polymer crystallization via a model of microscopic kinetics[J]. Chinese Chemical Letters, ;2015, 26(9): 1105-1108. doi: 10.1016/j.cclet.2015.06.002 shu

Simulation of secondary nucleation of polymer crystallization via a model of microscopic kinetics

1.
1 Advanced Materials Laboratory of Ministry of Education, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
2.
2 Physikalisches Institut and Freiburg Materials Research Center, Albert-Ludwigs-Universität, Freiburg 79104, Germany

Corresponding author: Jun Xu,
Received Date: 22 April 2015
Available Online: 19 May 2015
Fund Project: This work was financially supported by the National Natural Science Foundation of China (No. 21374054) (No. 21374054)

We present simulations of the mechanism of secondary nucleation of polymer crystallization, based on a new model accounting for the microscopic kinetics of attaching and detaching. As the key feature of the model, we introduced multibody-interaction parameters that establish correlations between the attaching and detaching rate constants and the resulting thickness and width of the crystalline lamella. Using MATLAB and Monte Carlomethod, we followed the evolution of the secondary nuclei as a function of various multibody-interaction parameters. We identified three different growth progressions of the crystal:(i) Widening, (ii) thickening and (iii) simultaneously thickening and widening of lamellar crystals, controlled by the corresponding kinetic parameters.
- Computer simulation,
- Secondary nucleation,
- Polymer crystallization,
- Monte Carlo simulation,
- Microscopic kinetics model,
- Multi-body interaction
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