MOLECULAR DYNAMICS SIMULATION SHOWING THE INTERACTION BETWEEN MULTI WALLED CARBON NANOTUBE AND EPOXY RESIN / CURING AGENT

Due to their exceptional outstanding characteristics, such as their extremely high young modulus, ultimate strength, and high electric and thermal conductivity, carbon nanotubes have attracted attention in the field of nanomaterials. As a result, carbon nanotubes are regarded as one of the best reinforcements for creating advanced nanocomposite due to their exceptional thermo-mechanical characteristics. Single-walled nanotubes and multi-walled carbon nanotubes have similar properties. But with multiwalled nanotubes, the outer walls can shield the interior carbon nanotubes from chemical reactions with outside substances (polymer, monomer, or any desirable substance). Multi-walled nanotubes have a higher tensile strength than single-walled nanotubes. To determine the molecular interactions between the MWNT/F-MWNT, Epon 862 (Diglycidyl Ether of Bisphenol F), and DETDA (Diethyltoluenediamine) curing agent molecules, molecular dynamics (MD) simulations were performed in this study using Material Studio 7.0. Epon 862 and DETDA were used to interact with MWNT, and the interaction energy was measured. The MWNT was further functionalized by adding hydroxy, amino, and carboxylic groups to its outer wall. The study provides interaction energy. The findings demonstrate that the resin’s molecules interact with MWNT and F-MWNT in a desirable manner. The results also demonstrated that F-MWNT (Amine) and Epon 862 and DETDA curing agent molecules exhibit good wetting characteristics when F-MWNT is functionalized with Amine, which has a high favourable interaction with the resin molecule as well as with the curing agent molecule. In order to structurally connect the MWNT/F-MWNT and resin-curing agent structures and improve the load transfer between them, it may be possible to extend resin cross-link networks into the MWNT/F-MWNT cavities. This could lead to extremely strong composites for structural applications that are lighter, stronger, and tougher than any polymer-based material.