TY - JOUR
T1 - A molecular dynamics study of decomposition of covalent adaptable networks in organic solvent
AU - Sun, Yaguang
AU - Yang, Hua
AU - Yu, Kai
AU - Guo, Yafang
AU - Qu, Jianmin
N1 - Publisher Copyright:
© 2019 Elsevier Ltd
PY - 2019/10/10
Y1 - 2019/10/10
N2 - 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.
AB - 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.
KW - Bond exchange reaction
KW - Covalent adaptable network
KW - Decomposition
KW - Molecular dynamics
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U2 - 10.1016/j.polymer.2019.121702
DO - 10.1016/j.polymer.2019.121702
M3 - Article
AN - SCOPUS:85070722356
SN - 0032-3861
VL - 180
JO - Polymer
JF - Polymer
M1 - 121702
ER -