Molecular-level investigation of cycloaliphatic epoxidised ionic liquids as a new generation of monomers for versatile poly(Ionic liquids)

Baris Demir, Gabriel Perli, Kit Ying Chan, Jannick Duchet-Rumeau, Sébastien Livi

Research output: Journal article publicationJournal articleAcademic researchpeer-review

7 Citations (Scopus)

Abstract

Recently, a new generation of polymerised ionic liquids with high thermal stability and good mechanical performances has been designed through novel and versatile cycloaliphatic epoxy-functionalised ionic liquids (CEILs). From these first promising results and unexplored chemical structures in terms of final properties of the PILs, a computational approach based on molecular dynamics simulations has been developed to generate polymer models and predict the thermo– mechanical properties (e.g., glass transition temperature and Young’s modulus) of experimentally investigated CEILs for producing multi-functional polymer materials. Here, a completely reproducible and reliable computational protocol is provided to design, test and tune poly(ionic liquids) based on epoxidised ionic liquid monomers for future multi-functional thermoset polymers.

Original languageEnglish
Article number1512
JournalPolymers
Volume13
Issue number9
DOIs
Publication statusPublished - 1 May 2021
Externally publishedYes

Keywords

  • Ionic liquids
  • Molecular dynamics simulations
  • Poly(ionic liquids)
  • Polymerisation
  • Thermo–mechanical properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Polymers and Plastics

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