A Computational Molecular Dynamic Study on Epoxy-Based Network: Thermo-Mechanical Properties

Abstract

A computational molecular dynamics model for determining the thermomechanical properties of EPON 862 and DETDA systems was developed using OPLS all atoms force field. The approach for building heavily cross-linked epoxy-based network is defined and presented. The simulations allowed thermal properties such as glass transition temperature and coefficient of thermal expansion; as well as elastic properties of the materials to be estimated. The results exhibited a good agreement with both available experimental data and simulated results in literature.