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Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions
Yang H; Yu K; Mu XM; Wei YJ(魏宇杰); Guo YF; Qi HJ; Qi, HJ (reprint author), Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA.; Qi, HJ (reprint author), Georgia Inst Technol, Renewable Bioprod Inst, Atlanta, GA 30332 USA.
Source PublicationRSC ADVANCES
2016
Volume6Issue:27Pages:22476-22487
ISSN2046-2069
AbstractCovalent adaptable network (or dynamic covalent network) polymers can alternate their network topology through bond exchange reactions, whereby an active atom replaces an atom in an existing bond, resulting in a new bond and a new active atom. This process repeats itself numerous times in the network, bestowing interesting material behaviors, such as stress relaxation, surface welding, self-healing and recycling, upon the network. In this paper, molecular dynamics simulations are used to investigate surface welding due to bond exchange reactions in an epoxy system. Two epoxy networks are constructed and brought into contact, and bond exchange reactions are then activated. The trajectory of active atoms is tracked, which shows how the active atoms cross the interface. Based on simulation results, this work analyzes the influence of welding conditions, such as welding time, welding temperature, degree of polymerization and crosslinking density of original networks, on the mechanical properties of welded materials. These parameters determine the number of connected bonds on the interface, which consequently affects the welding performance. Eventually, with a sufficiently long welding time, the system can fully recover the same modulus and yielding stress as those of a fresh network. Finally, the active atoms' penetration depth, obtained from MD simulation, shows good agreement with the predictions of some existing theories.
DOI10.1039/c5ra26128g
URL查看原文
Indexed BySCI ; EI
Language英语
WOS IDWOS:000371716300031
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationHY acknowledges the financial support from Chinese Scholarship Council. HJQ and HY acknowledge the financial support from US National Science Foundation (CMMI-1404627). HJQ also acknowledges the support from National Natural Science Foundation of China (11472207).
DepartmentLNM微结构计算力学(筹)
Classification二类
RankingFalse
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/59575
Collection非线性力学国家重点实验室
Corresponding AuthorQi, HJ (reprint author), Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA.; Qi, HJ (reprint author), Georgia Inst Technol, Renewable Bioprod Inst, Atlanta, GA 30332 USA.
Recommended Citation
GB/T 7714
Yang H,Yu K,Mu XM,et al. Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions[J]. RSC ADVANCES,2016,6(27):22476-22487.
APA Yang H.,Yu K.,Mu XM.,魏宇杰.,Guo YF.,...&Qi, HJ .(2016).Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions.RSC ADVANCES,6(27),22476-22487.
MLA Yang H,et al."Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions".RSC ADVANCES 6.27(2016):22476-22487.
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