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

摘要

A computational molecular dynamics model for determining the thermomechanicalrnproperties of EPON 862 and DETDA systems was developed using OPLSrnall atoms force field. The approach for building heavily cross-linked epoxy-basedrnnetwork is defined and presented. The simulations allowed thermal properties such asrnglass transition temperature and coefficient of thermal expansion; as well as elasticrnproperties of the materials to be estimated. The results exhibited a good agreementrnwith both available experimental data and simulated results in literature.