Entanglement on Nucleation Barrier of Polymer Crystal  

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

机构地区：[1]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

出　　处：《Chinese Journal of Polymer Science》2022年第12期1640-1650,I0009,共12页高分子科学（英文版）

基　　金：finacially supported by the National Key R&D Program of China (No.2020YFA0405800);the National Natural Science Foundation of China (No.51890872);the Anhui Provincial Key R&D Program (Nos.202004a05020075 and 202104a05020008)。

摘　　要：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：NUCLEATION ENTANGLEMENT Molecular simulation 

分 类 号：TQ317[化学工程—高聚物工业]