Molecular Simulations of Thermomechanical Properties of Epoxy- Amine Resins

M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, ACS OMEGA, 7, 30040-30050 (2022).

DOI: 10.1021/acsomega.2c03071

All-atom molecular dynamics (MD) simulations were performed with the CHARMM force field to characterize various epoxy resins, such as aliphatic and bisphenol-based resins. A multistep cross-linking 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 cross-linking rate and oligomerization of the resin.

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