Two modified multiscale modeling approaches for determination of two-phase and hybrid nanocomposite properties

Abstract

In this paper, mechanical properties of thermoset epoxy based two-phase and hybrid nanocomposites containing carbon nanotubes (CNTs), and carbon nano diamond particles (CNPs) are determined using two different multiscale modeling approaches. The effects of resin crosslinking, interphase mechanical properties, and filler agglomeration on nanocomposite mechanical properties are investigated. First, the crosslinking between Diglycidyl ether of bisphenol A (DGEBA) resin and Diethylenetriamine (DETA) hardener is modeled considering different crosslinking forms and ratios using molecular dynamics (MD) simulations. Results indicate that resin elastic modulus increases with increasing the crosslinking ratio especially above 75%, but crosslinking form has an insignificant effect on resin modulus. Next, different nanofillers and their interphases are modeled using MD simulations to determine the representative volume element (RVE) and the effective fiber sizes and mechanical properties. The thickness of the interphase for each nano filler type is determined from the radial distribution function (RDF) diagram in order to determine the effective fiber volume more realistically. Then, the general Halpin-Tsai model is modified by adding an interphase volume factor and is used to determine two-phase and hybrid nanocomposite mechanical properties using effective nano filler properties. In addition, a new numerical multiscale modeling technique was developed which uses the MD-determined effective filler properties along with finite element method (FEM) to determine nanocomposite mechanical properties. Nanocomposites reinforced with aligned and randomly oriented reinforcements are modeled. Good agreement is observed between the two multiscale modeling techniques for the two-phase nanocomposite mechanical properties. Finally, the effect of filler agglomeration on nanocomposite properties is investigated. The results indicate that agglomeration decreases elastic modulus of CNT/epoxy nanocomposite. However, agglomeration does not have a significant effect on elastic modulus of CNP/epoxy nanocomposite.

Fabrication of GNPs sprayed carbon fiber and its effects on the interfacial and mechanical behavior of reinforced epoxy multiscale laminated composite

“…In line with these advancements, the studies focused on the incorporation of nanofillers in epoxy and evaluated the mechanical properties of nanocomposites using experimental and modeling methods. The research establishes a correlation between experimental findings and numerical simulations, offering comprehensive insights into the overall mechanical performance of the composites 17–19 …”

“…The research establishes a correlation between experimental findings and numerical simulations, offering comprehensive insights into the overall mechanical performance of the composites. [17][18][19] In comparison with other nanomaterials, Graphene nanoplatelets (GNPs) have emerged as a promising reinforcing material for developing CFRPs composite with enhanced properties. This is due to their interesting mechanical characteristics, including high modulus and strength, a larger surface area, and good thermal conductivity.…”

Insights into the Synergistic Effect of Graphene Oxide/Silica Hybrid Nanofiller for Advancing the Properties of Epoxy Resin

“…The shape and surface area of the nanofiller have a prominent role in the formation of constrained regions in polymer nanocomposites. , The interaction area of the nanofiller with polymer surfaces is reduced for nanomaterials with a lower surface area. In the current study, nanosilica (∼175–225 m 2 /g) and GO (∼2590 m 2 /g) are used.…”

Development of multiscale analysis method for predicting thermo-mechanical properties of polymeric nanocomposites containing clustered nanoparticles

“…For effectively investigating the decrease of mechanical properties of nanocomposites due to the cluster phenomenon of nanofillers, the multiscale homogenization modeling strategy based on the molecular dynamics (MD) simulation and continuum mechanics has been developed [17][18][19][20][21][22][23]. Shin et al [17] reported that the mechanical properties of the polymer nanocomposites were degraded, as the gap between the nanoparticles decreased by using the MD simulations.…”