Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids) - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Polymers Année : 2021

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

Baris Demir
Gabriel Perli
  • Fonction : Auteur
Kit-Ying Chan
  • Fonction : Auteur

Résumé

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.

Domaines

Chimie

Dates et versions

hal-03279989 , version 1 (06-07-2021)

Identifiants

Citer

Baris Demir, Gabriel Perli, Kit-Ying Chan, Jannick Duchet-Rumeau, Sébastien Livi. Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids). Polymers, inPress, 13 (9), pp.1512. ⟨10.3390/polym13091512⟩. ⟨hal-03279989⟩
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