Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study

The power of computational modeling and simulation for establishing clear links between materials' intrinsic properties and their atomic structure has more and more increased the demand for reliable and reproducible protocols. Despite this increased demand, no one approach can provide reliable...

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Bibliographic Details
Published in:Polymers 2023-03, Vol.15 (5), p.1325
Main Authors: Al-Qatatsheh, Ahmed, Capricho, Jaworski C, Raiteri, Paolo, Juodkazis, Saulius, Salim, Nisa, Hameed, Nishar
Format: Article
Language:English
Subjects:
Additives
Atomic structure
Bisphenol A
Chemical properties
Composition
Crosslinked polymers
Crosslinking
Curing
Epoxy resins
Geometry
Investigations
Ionic liquids
Ligands
Lithium
Mechanical properties
Molecular dynamics
Polymers
Properties
Quantum mechanics
Quantum physics
Simulation
Software
Temperature
Thermomechanical properties
Thermosetting plastics
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Summary:The power of computational modeling and simulation for establishing clear links between materials' intrinsic properties and their atomic structure has more and more increased the demand for reliable and reproducible protocols. Despite this increased demand, no one approach can provide reliable and reproducible outcomes to predict the properties of novel materials, particularly rapidly cured epoxy-resins with additives. This study introduces the first computational modeling and simulation protocol for crosslinking rapidly cured epoxy resin thermosets based on solvate ionic liquid (SIL). The protocol combines several modeling approaches, including quantum mechanics (QMs) and molecular dynamics (MDs). Furthermore, it insightfully provides a wide range of thermo-mechanical, chemical, and mechano-chemical properties, which agree with experimental data.
ISSN:2073-4360
2073-4360
DOI:10.3390/polym15051325