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

Yaguang Sun, Hua Yang, Kai Yu, Yafang Guo, Jianmin Qu

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

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.

Original languageEnglish
Article number121702
JournalPolymer
Volume180
DOIs
StatePublished - 10 Oct 2019

Keywords

  • Bond exchange reaction
  • Covalent adaptable network
  • Decomposition
  • Molecular dynamics

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