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Journal Articles ACS Omega Year : 2022

Molecular Simulations of Thermo-Mechanical Properties of Epoxy-Amine Resins

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Abstract

All-atom molecular dynamics simulations (MD) were performed with the CHARMM force field to characterise various epoxy resins, such as aliphatic or bisphenol-based ones. A multistep crosslinking algorithm was established and key properties such as density, glass temperature and elastic modulus, were calculated. A quantitative comparison was made and was proven to be in good agreement with experimental data, with average absolute deviations between experiments and molecular simulation comprised between 2% and 12%. Additional findings on structure-property relationships were highlighted such as the effect of the crosslinking rate and oligomerisation of the resin.
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Dates and versions

hal-03759439 , version 1 (24-08-2022)

Licence

Attribution - CC BY 4.0

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Mathilde Orselly, Julien Devemy, Agathe Bouvet-Marchand, Alain Dequidt, Cédric Loubat, et al.. Molecular Simulations of Thermo-Mechanical Properties of Epoxy-Amine Resins. ACS Omega, 2022, ⟨10.1021/acsomega.2c03071⟩. ⟨hal-03759439⟩
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