Behavior of epoxy resin is critical for performance and reliability of electronic packages. The ability to predict properties of cross linked epoxy resin prior to laboratory synthesis will facilitate the materials design. Theoretical studies in this field face a big challenge because there is no conventional way to build atomistic models of specific polymers, which form a network. Molecular dynamics (MD) is a potentially powerful method that can simulate the materials at atomic scale and it can be used to describe the performance and properties of a wide range of systems. In the present work, the properties of the cross-linked epoxy resin compound were predicted by MD simulations. Periodic amorphous structures of the cross-linked epoxy resin compound were simulated at various temperatures. The correlation of the glass transition temperature (Tg) and properties of the cross-linked epoxy resin coumpound were investigated. The results show that Tg can be estimated by the plot of densities and non-bond energy at different temperatures. The Tg predicted was in agreement with the experimental data, which shows that MD simulation is an effective tool to estimate the properties of crosslinked epoxy resin.@en

Nanotechnology has come to mean any item smaller than microtechnology, including nano powders, carbon nanotubes or other items. The field deals with manipulating atoms and molecules to create materials and devices. Carbon nanotubes (CNTs) had been shown to possess extraordinary optical, electrical, thermal and mechanical properties and it is believed that they have the potential to significantly impact multiple large and diverse industries. CNTs present an important aspect to nanotechnology because they can be used to create pipes, wires, and springs among other items. These can then be used in devices, computers, interconnectors and other machines developed using nanotechnology. These molecular cylinders are strong, so much so that scientists are considering using CNTs as cables in space. The main objective of this research is to develop and apply state-of-the-art computational tools, such as molecular dynamics (MD), to achieve an understanding of the thermal and mechanical properties of CNT systems. The predicted thermomechanical properties will then be used as inputs for further computational study at meso- and multi-scale levels. MD simulations were carried out for different single wall CNT molecular systems, and then the thermomechanical properties were predicted.@en