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Olanrewaju Aluko, S. Gotham and G. M. Odegard



The reactive force field was used to study the molecular dynamics of cross-linked EPON 862 (diglycidyl ether of bisphenol-F) and DETDA (diethylene toluene diamine) system in order to predict its thermo-mechanical behavior under different loading conditions. The approach for building the EPON 862/DETDA structures, cross-linking, and equilibration of the systems, and the evaluation of the models are presented. The mechanical properties such as Young’s and shear moduli, Poisson ratio, and yields strength as well as thermal properties such as glass transition temperature and coefficient of thermal expansion are predicted. The results are in close agreement with both experimental data and simulated results in literature.


Reactive force field, molecular dynamics, thermo-mechanical, equilibration

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