21 Oct Thermo-mechanical properties of sustainable resins through a combined experimental and molecular simulation approach Back to Sci. Publications

ABSTRACT

Multiple epoxy-amine thermosets, focusing on bio-based epoxy monomers, have been studied using both experimental work and molecular simulations. Glass transition temperature and Young’s modulus properties were calculated with both methods to prove the validity of the computational models. We used the molecular simulation to define some descriptors such as the distance between amine groups, number of hydrogen bonds and
-stacking interactions, degree of rotational freedom of carbon rings. Statistical analysis was performed in order to establish some relationship between the glass transition temperature, Young’s modulus and some of these molecular descriptors.

KEYWORDS

molecular simulations, thermosets, epoxy – amine, glass transition temperature, young’s modulus, molecular descriptors, correlations

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