26 Sep Molecular Simulations of Thermomechanical Properties of Epoxy- Amine Resins Back to Sci. Publications
AUTHORS
M. Orselly, J. Devemy, A. Bouvet-Marchant, A. Dequidt, C. Loubat, P. Malfreyt
JOURNAL
ACS Omega, 7, 34, 30040–30050
DATE
22th August 2022
PRODUCTS
ABSTRACT
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.
KEYWORDS
Glass transition, Materials, Molecular mechanics, Nucleic acid structure, Organic polymers, Epoxy
