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