Enhanced mechanical properties of epoxy-based nanocomposites reinforced with functionalized carbon nanobuds

H Badjian and AR Setoodeh and O Bavi and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 945 (2021).

DOI: 10.1007/s00339-021-05095-3

Although carbon nanotubes (CNTs) have been employed in nanocomposites as the reinforcement phase to improve the tensile mechanical properties, the distinct differences in values comparing the longitudinal, transverse, and shear moduli of the produced nanomaterials are still a subject of interest to study. In this work, different forms of carbon nanobuds (CNBs) were first examined as an alternative reinforcement nanofiller. The tensile mechanical properties of DGEBA/DETA epoxy-based nanocomposites were then examined using molecular dynamics modeling, after selecting the most stable form of the CNB. Moreover, the influences of different factors such as various cross-linking degrees of the matrix, the volume fraction of the nanofillers, and surface modifications of the CNB on the stated mechanical properties were comprehensively studied. To explicitly compare the effects of replacing the reinforcement phase, all the simulations were performed for both CNT and CNB nanofillers under similar conditions with the mentioned factors. The cross-linking and curing procedures were performed by packing the resin and hardener molecules into a simulation cell and carrying a series of energy minimization and dynamic steps to provide an accurate and realistic simulation. The surface functionalization of the CNBs was implemented using the hydroxyl and silane groups. The results exhibit that utilizing functionalized CNBs combined with a 50% cross-linking degree of the epoxy matrix can significantly enhance the shear and transverse elastic stiffness of the epoxy nanocomposites in comparison with using CNTs as nanofillers. This interesting result was along with an acceptable improvement of the tensile longitudinal property of the nanocomposite.

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