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Title:
Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions
Author: Yang H; Yu K; Mu XM; Wei YJ(魏宇杰); Guo YF; Qi HJ
Source: RSC ADVANCES
Issued Date: 2016
Volume: 6, Issue:27, Pages:22476-22487
Abstract: Covalent 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.
Language: 英语
Indexed Type: SCI
Corresponding Author: 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.
Correspondent Email: qih@me.gatech.edu
DOI: 10.1039/c5ra26128g
Related URLs: 查看原文
DOC Type: 期刊论文
WOS Subject: Chemistry, Multidisciplinary
WOS Subject Extended: Chemistry
WOS ID: WOS:000371716300031
ISSN: 2046-2069
Funder: HY 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).
Rank: [Yang, Hua; Guo, Yafang] Beijing JiaoTong Univ, Sch Civil Engn, Dept Mech, Beijing 100044, Peoples R China; [Yang, Hua; Yu, Kai; Mu, Xiaoming; Qi, H. Jerry] Georgia Inst Technol, George W Woodruff Sch Mech Engn, Atlanta, GA 30332 USA; [Wei, Yujie] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; [Qi, H. Jerry] Georgia Inst Technol, Renewable Bioprod Inst, Atlanta, GA 30332 USA
Department: LNM微结构计算力学(筹)
Classification: 二类
Ranking: False
Citation statistics:
Content Type: 期刊论文
URI: http://dspace.imech.ac.cn/handle/311007/59575
Appears in Collections:非线性力学国家重点实验室_期刊论文

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Recommended Citation:
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,2016-01-01,6(27):22476-22487.
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