A molecular dynamics study of bond exchange reactions in covalent adaptable networks

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	A molecular dynamics study of bond exchange reactions in covalent adaptable networks
	Yang H; Yu K; Mu XM; Shi XH(施兴华); Wei YJ(魏宇杰); Guo YF; Qi HJ
刊名	SOFT MATTER
	2015
通讯作者邮箱	qih@me.gatech.edu
卷号	11 期号:31 页码:6305-6317
ISSN号	1744-683X
通讯作者	Qi, HJ (reprint author), Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA.
产权排序	[Yang, Hua; Yu, Kai; Mu, Xiaoming; Qi, H. Jerry] Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA; [Yang, Hua; Guo, Yafang] Beijing JiaoTong Univ, Sch Civil Engn, Dept Mech, Beijing 100044, Peoples R China; [Shi, Xinghua; Wei, Yujie] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
中文摘要	Covalent adaptable networks are polymers that can alter the arrangement of network connections by bond exchange reactions where an active unit attaches to an existing bond then kicks off its pre-existing peer to form a new bond. When the polymer is stretched, bond exchange reactions lead to stress relaxation and plastic deformation, or the so-called reforming. In addition, two pieces of polymers can be rejoined together without introducing additional monomers or chemicals on the interface, enabling welding and reprocessing. Although covalent adaptable networks have been researched extensively in the past, knowledge about the macromolecular level network alternations is limited. In this study, molecular dynamics simulations are used to investigate the macromolecular details of bond exchange reactions in a recently reported epoxy system. An algorithm for bond exchange reactions is first developed and applied to study a crosslinking network formed by epoxy resin DGEBA with the crosslinking agent tricarballylic acid. The trace of the active units is tracked to show the migration of these units within the network. Network properties, such as the distance between two neighboring crosslink sites, the chain angle, and the initial modulus, are examined after each iteration of the bond exchange reactions to provide detailed information about how material behaviors and macromolecular structure evolve. Stress relaxation simulations are also conducted. It is found that even though bond exchange reactions change the macroscopic shape of the network, microscopic network characteristic features, such as the distance between two neighboring crosslink sites and the chain angle, relax back to the unstretched isotropic state. Comparison with a recent scaling theory also shows good agreement.
学科主题	Chemistry ; Materials Science ; Physics ; Polymer Science
分类号	一类
类目[WOS]	Chemistry, Physical ; Materials Science, Multidisciplinary ; Physics, Multidisciplinary ; Polymer Science
研究领域[WOS]	Chemistry ; Materials Science ; Physics ; Polymer Science
收录类别	SCI ; EI
原文出处	http://dx.doi.org/10.1039/c5sm00942a
语种	英语
WOS记录号	WOS:000358721200015
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/55329]
专题	力学研究所_非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Yang H,Yu K,Mu XM,et al. A molecular dynamics study of bond exchange reactions in covalent adaptable networks[J]. SOFT MATTER,2015,11(31):6305-6317.
APA	Yang H.,Yu K.,Mu XM.,施兴华.,魏宇杰.,...&Qi HJ.(2015).A molecular dynamics study of bond exchange reactions in covalent adaptable networks.SOFT MATTER,11(31),6305-6317.
MLA	Yang H,et al."A molecular dynamics study of bond exchange reactions in covalent adaptable networks".SOFT MATTER 11.31(2015):6305-6317.