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

Ahmed Al-Qatatsheh, Jaworski C Capricho, Paolo Raiteri, Saulius Juodkazis, Nisa Salim, Nishar Hameed

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Article in Polymers, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

6 authors.

Ahmed Al-QatatshehSchool of Engineering, Swinburne University of Technology, Melbourne, VIC 3122, Australia.ORCID 0000-0003-2316-0894

Jaworski C CaprichoSchool of Engineering, Swinburne University of Technology, Melbourne, VIC 3122, Australia.

Paolo RaiteriSchool of Molecular and Life Sciences, Faculty of Science and Engineering, Curtin University, Perth, WA 6845, Australia.ORCID 0000-0003-0692-0505

Saulius JuodkazisOptical Sciences Centre and ARC Training Centre in Surface Engineering for Advanced Materials (SEAM), Swinburne University of Technology, Melbourne, VIC 3122, Australia.ORCID 0000-0003-3542-3874

Nisa SalimSchool of Engineering, Swinburne University of Technology, Melbourne, VIC 3122, Australia.

Nishar HameedSchool of Engineering, Swinburne University of Technology, Melbourne, VIC 3122, Australia.

Funding

Australian Research Council LP200301659

6 · The paper itself

Abstract

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.

Indexed as

molecular dynamicsrapid curingsolvate ionic liquidthe intrinsic reaction coordinates (IRCs) method

Identifiers

PMID36904565

DOI10.3390/polym15051325

PMCPMC10007365

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