Molecular Dynamics Simulation of the Structural, Mechanical, and Reprocessing Properties of Vitrimers Based on a Dynamic Covalent Polymer Network

doi:10.1021/acs.macromol.1c02034

CORC > 理论物理研究所 > 中国科学院理论物理研究所 > 理论物理所科研产出 > 理论物理所1978-2010年知识产出

	Molecular Dynamics Simulation of the Structural, Mechanical, and Reprocessing Properties of Vitrimers Based on a Dynamic Covalent Polymer Network
	Zhao, Hengheng 3; Wei, Xuefeng 4,5; Fang, Yue 3; Gao, Ke 3; Yue, Tongkui 3; Zhang, Liqun 1,3; Ganesan, Venkat 6; Meng, Fanlong 4,5; Liu, Jun 1,3
刊名	MACROMOLECULES
	2022
卷号	55 期号:4 页码:1091-1103
关键词	ADAPTABLE NETWORKS STRESS-RELAXATION RUBBER ELASTICITY LINEAR POLYMER SHAPE-MEMORY BOND TEMPERATURE VISCOELASTICITY COMPOSITES KINETICS
ISSN号	0024-9297
DOI	10.1021/acs.macromol.1c02034
英文摘要	Recyclability and reprocessability of permanently cross-linked polymeric materials have received considerable scientific and technological attention in view of the environmental pollution and sustainable development. By introducing dynamic covalent bonds, vitrimers are emerging as a promising attempt to address this pressing challenge. However, there is still a lack of thermodynamic and kinetic understanding of the bond exchange reactions (BERs) of vitrimers at the molecular level. Herein, by employing coarse-grained molecular dynamics simulations, we successfully construct a model vitrimer system composed of a polymer network formed from linear chains, which can rearrange the network topology via BERs. In this study, we examine the effect of the bond swap energy barrier (Delta E-sw) on a variety of mechanical properties. We find that Delta E-sw critically controls the dynamics of the linear chains and the reactive beads located on the linear chain. Our results indicate that the best mechanical performance characteristics are achieved at an intermediate value of Delta E-sw. Meanwhile, stress relaxations are examined for different Delta E-sw systems. By performing a triaxial deformation to induce the cavities, the vitrimer exhibits excellent self-healing capability by decreasing Delta E-sw, as well as increasing the self-healing time and temperature. Lastly, extrusion of polymer vitrimer is simulated, and we find that the extrusion rate tends to increase linearly as Delta E-sw decreases. In general, our results provide rational guidelines for designing high-performance vitrimers with good mechanical properties, excellent self-healing ability, and good reprocessability.
学科主题	Polymer Science
语种	英语
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/27800]
专题	理论物理研究所_理论物理所1978-2010年知识产出
作者单位	1.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China 2.Univ Texas Austin, Dept Chem Engn, Austin, TX 78712 USA 3.Beijing Univ Chem Technol, Key Lab Beijing City Preparat & Proc Novel Polyme, Beijing 100029, Peoples R China 4.Beijing Univ Chem Technol, Beijing Engn Res Ctr Adv Elastomers, Beijing 100029, Peoples R China 5.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, Beijing 100190, Peoples R China 6.Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Hengheng,Wei, Xuefeng,Fang, Yue,et al. Molecular Dynamics Simulation of the Structural, Mechanical, and Reprocessing Properties of Vitrimers Based on a Dynamic Covalent Polymer Network[J]. MACROMOLECULES,2022,55(4):1091-1103.
APA	Zhao, Hengheng.,Wei, Xuefeng.,Fang, Yue.,Gao, Ke.,Yue, Tongkui.,...&Liu, Jun.(2022).Molecular Dynamics Simulation of the Structural, Mechanical, and Reprocessing Properties of Vitrimers Based on a Dynamic Covalent Polymer Network.MACROMOLECULES,55(4),1091-1103.
MLA	Zhao, Hengheng,et al."Molecular Dynamics Simulation of the Structural, Mechanical, and Reprocessing Properties of Vitrimers Based on a Dynamic Covalent Polymer Network".MACROMOLECULES 55.4(2022):1091-1103.