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Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation

文献类型：期刊论文

作者Chen, Siyu2; Chen, Wei1; Ren, Ying1; Sun, Jingyuan2,4; Wang, Jingdai2,3; Yang, Yongrong2,3
刊名MACROMOLECULES
出版日期2022-08-15
页码12
ISSN号0024-9297
DOI10.1021/acs.macromol.2c01098
英文摘要Different nascent structures during polyethylene growth can impact the final polymer properties. So far, the evolution of the aggregation structure of nascent polyethylene is still unknown. We have developed a nascent polyethylene model and investigated the effect of confined space on the nucleation and crystallization process. The in situ polymerization characteristics were modeled through the chain-end fixation, temperature gradient, and sidewall setting. We observed a compromise in competition between high undercooling and heterogeneous nucleation in reducing the nucleation free energy, reflecting two nucleation mechanisms for different sidewall settings. Moreover, the contact of sidewall and lamella growth front with different directions had a diverse effect on the development of lamella. The contact of the side face can redress the lamella tilt angle and make its orientation along the Z-axis, while contact of the thickness face is proved to inhibit the increase of the stem length and reduce the thickness of the lamella. The results shed light on the crystallization process of nascent polyethylene and help to explain the role of the polyhedral oligomeric silsesquioxane modification at a microscopic level.
WOS关键词POLYMER CRYSTALLIZATION ; ENTANGLEMENT STATISTICS ; CRYSTAL-GROWTH ; PHASE ; HETEROGENEITY ; CHAINS ; MELTS ; PATH
资助项目Projects of the Major Research Project of the National Natural Science Foundation of China[91834303] ; National Natural Science Foundation of China[22178304] ; National Natural Science Foundation of China[21973097] ; Science Fund for Creative Research Groups of National Natural Science Foundation of China[61621002] ; Science Fund for Creative Research Groups of National Natural Science Foundation of China[21821005]
WOS研究方向Polymer Science
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000847855200001
资助机构Projects of the Major Research Project of the National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Fund for Creative Research Groups of National Natural Science Foundation of China
源URL[http://ir.ipe.ac.cn/handle/122111/54533]  
专题中国科学院过程工程研究所
通讯作者Chen, Wei; Ren, Ying; Sun, Jingyuan
作者单位1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Zhejiang Univ, Coll Chem & Biol Engn, Hangzhou 310027, Peoples R China
3.Zhejiang Univ, State Key Lab Chem Engn, Hangzhou 310027, Peoples R China
4.Zhejiang Univ, Zhejiang Prov Key Lab Adv Chem Engn Manufacture Te, Hangzhou 310027, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Siyu,Chen, Wei,Ren, Ying,et al. Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation[J]. MACROMOLECULES,2022:12.
APA Chen, Siyu,Chen, Wei,Ren, Ying,Sun, Jingyuan,Wang, Jingdai,&Yang, Yongrong.(2022).Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation.MACROMOLECULES,12.
MLA Chen, Siyu,et al."Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation".MACROMOLECULES (2022):12.

入库方式： OAI收割

来源：过程工程研究所

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