A molecular dynamics study of decomposition of covalent adaptable networks in organic solvent

被引：15
|
作者：
Sun, Yaguang [1 ,4 ]
Yang, Hua [2 ]
Yu, Kai [3 ]
Guo, Yafang [1 ]
Qu, Jianmin [4 ]
机构：
[1] Beijing Jiaotong Univ, Sch Civil Engn, Dept Mech, Beijing 100044, Peoples R China
[2] China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Beijing 100083, Peoples R China
[3] Univ Colorado Denver, Dept Mech Engn, Denver, CO 80217 USA
[4] Tufts Univ, Dept Mech Engn, Medford, MA 02155 USA
来源：
POLYMER | 2019年 / 180卷
基金：
中国国家自然科学基金;
关键词：
Molecular dynamics; Covalent adaptable network; Decomposition; Bond exchange reaction; THERMOSETTING POLYMERS; INTERDIFFUSION; COMPOSITES; SIMULATION;
D O I：
10.1016/j.polymer.2019.121702
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
It has been recently reported that covalent adaptable networks can be decomposed in organic solvents. This prominent feature provides exciting opportunities to recycle thermosets and their composites. In this paper, a molecular dynamics computational framework is established to investigate the decomposition of an epoxy covalent adaptable network in ethylene glycol solvent via transesterification-type bond exchange reactions. The simulations describe the interdiffusion between polymer and solvent. Additionally, the degradation of polymer network is investigated by calculating the monomer number of each polymer chain and analyzing the evolution of ester conversion. Finally, the covalent adaptable network decomposition in octamethylene glycol is simulated to study the influence of solvent molecule size. This work is the first one to use the molecular dynamics to study the decomposition of covalent adaptable network. The simulation results advance the understandings of the decomposition kinetics and provide a guideline for the selection of suitable solvents.
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收藏
页数：7
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