TY - JOUR
T1 - Molecular-level investigation of cycloaliphatic epoxidised ionic liquids as a new generation of monomers for versatile poly(Ionic liquids)
AU - Demir, Baris
AU - Perli, Gabriel
AU - Chan, Kit Ying
AU - Duchet-Rumeau, Jannick
AU - Livi, Sébastien
N1 - Funding Information:
Acknowledgments: B.D. acknowledges support from the Queensland Cyber Infrastructure Foundation (QCIF) and the University of Queensland Research Computing Centre (RCC). This work was carried out with the financial support of the IDEXLYON Project from the University of Lyon as part of the Programme Investissements d’Avenir (ANR-16-IDEX-0005).
Funding Information:
This research was funded by the Australian Research Council grant number DP180104031.B.D. acknowledges support from the Queensland Cyber Infrastructure Founda-tion (QCIF) and the University of Queensland Research Computing Centre (RCC). This work was carried out with the financial support of the IDEXLYON Project from the University of Lyon as part of the Programme Investissements d?Avenir (ANR-16-IDEX-0005).
Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2021/5/1
Y1 - 2021/5/1
N2 - 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.
AB - 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.
KW - Ionic liquids
KW - Molecular dynamics simulations
KW - Poly(ionic liquids)
KW - Polymerisation
KW - Thermo–mechanical properties
UR - http://www.scopus.com/inward/record.url?scp=85106149891&partnerID=8YFLogxK
U2 - 10.3390/polym13091512
DO - 10.3390/polym13091512
M3 - Journal article
AN - SCOPUS:85106149891
VL - 13
JO - Polymers
JF - Polymers
SN - 2073-4360
IS - 9
M1 - 1512
ER -