Entanglement on Nucleation Barrier of Polymer Crystal

Fan Peng; Cui Nie; Ting-Yu Xu; Jun-Fang Sheng; Wei Chen; Wan-Cheng Yu; Liang-Bin Li

doi:10.1007/s10118-022-2780-7

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Entanglement on Nucleation Barrier of Polymer Crystal

RESEARCH ARTICLE | Updated：2022-11-16

- Entanglement on Nucleation Barrier of Polymer Crystal
- Chinese Journal of Polymer Science Vol. 40, Issue 12, Pages: 1640-1650(2022)
- Affiliations：
  
  National Synchrotron Radiation Laboratory, Anhui Provincial Engineering Laboratory of Advanced Functional Polymer Film, CAS Key Laboratory of Soft Matter Chemistry, University of Science and Technology of China, Hefei 230026, China
- Author bio：
  
  jfsheng@ustc.edu.cn (J.F.S.)
  lbli@ustc.edu.cn (L.B.L.)
- Funds：
- DOI：10.1007/s10118-022-2780-7
  CLC：
- Received：07 April 2022，
  
  Revised：2022-4-21，
  
  Accepted：25 April 2022，
  
  Online First：20 July 2022，
  
  Published：01 December 2022
- Accepted：
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Peng, F.; Nie, C; Xu, T. Y.; Sheng, J. F.; Chen, W.; Yu, W. C.; Li, L. B. Entanglement on nucleation barrier of polymer crystal. Chinese J. Polym. Sci. 2022, 40, 1640–1650

Fan Peng, Cui Nie, Ting-Yu Xu, et al. Entanglement on Nucleation Barrier of Polymer Crystal[J]. Chinese Journal of Polymer Science, 2022, 40(12): 1640-1650.
Peng, F.; Nie, C; Xu, T. Y.; Sheng, J. F.; Chen, W.; Yu, W. C.; Li, L. B. Entanglement on nucleation barrier of polymer crystal. Chinese J. Polym. Sci. 2022, 40, 1640–1650 DOI： 10.1007/s10118-022-2780-7.

Fan Peng, Cui Nie, Ting-Yu Xu, et al. Entanglement on Nucleation Barrier of Polymer Crystal[J]. Chinese Journal of Polymer Science, 2022, 40(12): 1640-1650. DOI： 10.1007/s10118-022-2780-7.

摘要

A detailed study of the nucleation in melts with different entanglements is performed using MD simulation. Then we propose a theoretical approach to quantitatively account for the role of entanglement in the nucleation of polymer melts.

Abstract

We propose a theoretical approach to quantitatively account for the role of entanglement in the nucleation of polymer melts

which is the unique feature of polymer differentiated from small molecules. By performing molecular dynamics simulations

we obtain the nucleation barriers of polymer systems with different entanglement densities

which exhibits an opposite trend compared to the prediction of the classic nucleation theory (CNT). To amend the deficiency of the CNT in polymer crystallization

we introduce the entanglement free energy to reflect the role of entanglement in polymer nucleation. Specifically

the polymer nucleation not only involves free energies of monomers inside and on the surface of a nucleus as considered in the CNT

but also affects the entanglement network around the nucleus. Our theoretical approach provides a reasonable interpretation for the unsolved nucleation phenomena of polymers in simulations and experiments.

关键词

Keywords

references

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