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A Molecular Dynamics Study Of Decomposition Of Covalent Adaptable Networks In Organic Solvent

Yaguang Sun, Yaguang Sun, H. Yang, K. Yu, Ya-Fang Guo, J. Qu
Published 2019 · Materials Science

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Abstract 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.
This paper references
10.1039/C6MH00029K
Epoxy resin with exchangeable disulfide crosslinks to obtain reprocessable, repairable and recyclable fiber-reinforced thermoset composites
A. R. D. Luzuriaga (2016)
10.1021/MA9013109
Interdiffusion of Short Chain Oligomers into an Entangled Polymer Film
F. Pierce (2009)
10.1016/J.JMPS.2016.03.009
Interfacial welding of dynamic covalent network polymers
K. Yu (2016)
10.1063/1.1640347
Molecular dynamics simulation of solvent-polymer interdiffusion: Fickian diffusion.
M. Tsige (2004)
10.1021/MA8027672
Thermally Self-Healing Polymeric Materials : The Next Step to Recycling Thermoset Polymers?
Youchun Zhang (2009)
10.1002/POLA.27655
Facile fabrication of fast recyclable and multiple self‐healing epoxy materials through diels‐alder adduct cross‐linker
X. Kuang (2015)
10.1126/science.1212648
Silica-Like Malleable Materials from Permanent Organic Networks
Damien Montarnal (2011)
10.1016/S0142-9612(02)00170-9
Why degradable polymers undergo surface erosion or bulk erosion.
F. von Burkersroda (2002)
10.1016/S0079-6700(03)00045-5
A review of polymer dissolution
Beth A. Miller-Chou (2003)
10.1021/MA801153E
A Molecular Dynamics Study of Epoxy-Based Networks : Cross-Linking Procedure and Prediction of Molecular and Material Properties
V. Varshney (2008)
10.1126/SCIENCE.1110505
Photoinduced Plasticity in Cross-Linked Polymers
T. F. Scott (2005)
10.1016/J.COMMATSCI.2017.07.011
Atomistic to coarse grained simulations of diffusion of small molecules into polymeric matrix
E. Lin (2017)
10.1021/MA902596S
Covalent Adaptable Networks (CANs): A Unique Paradigm in Crosslinked Polymers.
Christopher J Kloxin (2010)
10.1021/ACSSUSCHEMENG.8B01538
Recycling of Epoxy Thermoset and Composites via Good Solvent Assisted and Small Molecules Participated Exchange Reactions
X. Kuang (2018)
10.1039/C3RA47438K
Reprocessing and recycling of thermosetting polymers based on bond exchange reactions
K. Yu (2014)
10.5860/choice.43-2216
Introduction to polymer viscoelasticity
John H. Aklonis (1972)
10.1039/C5GC01048A
Chemical recycling of unsaturated polyester resin and its composites via selective cleavage of the ester bond
Wang Yuqi (2015)
10.1002/POLA.26160
Degradable and chemically recyclable epoxy resins containing acetal linkages: Synthesis, properties, and application for carbon fiber‐reinforced plastics
T. Hashimoto (2012)
10.1002/adma.201505245
Repairable Woven Carbon Fiber Composites with Full Recyclability Enabled by Malleable Polyimine Networks.
Philip Taynton (2016)
10.1063/1.1797992
Interdiffusion of solvent into glassy polymer films: a molecular dynamics study.
M. Tsige (2004)
10.1016/J.POLYMER.2006.06.025
Atomistic molecular modelling of crosslinked epoxy resin
C. Wu (2006)
10.1006/JCPH.1995.1039
Fast parallel algorithms for short-range molecular dynamics
S. Plimpton (1993)
10.1002/anie.201200708
Covalent adaptable networks: reversible bond structures incorporated in polymer networks.
C. Bowman (2012)
10.1126/SCIENCE.1065879
A Thermally Re-mendable Cross-Linked Polymeric Material
Xiangxu Chen (2002)
10.1002/ADFM.201602056
Carbon Fiber Reinforced Thermoset Composite with Near 100% Recyclability
K. Yu (2016)
10.1038/ncomms14657
Multiply fully recyclable carbon fibre reinforced heat-resistant covalent thermosetting advanced composites
Yanchao Yuan (2017)
10.1039/c5sm00942a
A molecular dynamics study of bond exchange reactions in covalent adaptable networks.
H. Yang (2015)
10.1016/J.JMPS.2017.08.006
Dissolution of covalent adaptable network polymers in organic solvent
K. Yu (2017)
10.1039/C5RA26128G
Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions
H. Yang (2016)
10.1021/MA0210675
New Thermally Remendable Highly Cross-Linked Polymeric Materials
X. Chen (2003)
10.1021/MA00107A006
Ab initio calculations and force field development for computer simulation of polysilanes
H. Sun (1995)
10.1016/J.POLYMER.2017.03.052
Interdiffusion of small molecules into a glassy polymer film via coarse-grained molecular dynamics simulations
E. Lin (2017)
10.1021/ACS.MACROMOL.6B00858
Solvent Assisted Pressure-Free Surface Welding and Reprocessing of Malleable Epoxy Polymers
Q. Shi (2016)



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