Molecular dynamics study of carbon nanotube/epoxy interfaces using ReaxFF

Typical electronics packages are assembled by integrating various parts on printed circuit boards (PCB). Traditional interconnect materials in electronics packages are not suitable for DoD electronics because in many DoD extremely transient conditions, mechanical failures of the whole packages invariably occur due to interconnect junction failures. The objective of the research is to computationally investigate the effect of high strain rate loadings on the thermal and mechanical damage/failure of carbon nanotube reinforced polymer nanocomposites. In pursuit of our research goal, we first seek to obtain the elastic properties of the nanocomposites. Properties at interface between CNT/polymer are critical to determine mechanical, electrical, and thermal properties of these nanocomosites. In the present study, we have used reactive force field (ReaxFF) to study the interfacial properties of CNT/EPON 862-DETDA nanocomposite system. Because molecular-level failure events can play a significant role in epoxy mechanical behavior, the ReaxFF can be used as an ideal tool for MD simulations involving crosslinked epoxies. Pull out simulations are performed to characterize the CNT/polymer interfacial interactions. Pull out energy is used to calculate the interfacial shear strength of CNT/polymer nanocomposite.