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A two-stage molecular dynamics (MD)-finite element (FE) modeling method is developed based on the concepts of representative volume element (RVE) and equivalent solid fibers (ESFs) containing functionalized carbon nanotubes (ESFs-fCNTs). First, the influences of nanotubes’ chirality, different percent of functionalization (), various functional atoms, and polymers on the tensile and shear properties of the fCNTs inserted into the polymer matrix (fCNTs/polymer) are discovered using MD simulations. Then, using MD information as input data, the effective Young’s modulus of polymeric unit cell strengthened by ESFs-fCNTs (ESFs-fCNTs/polymer) is explored through FE modeling. The ratio of effective Young’s modulus of the unit cell () to Young’s modulus of the polymeric cube () is reported and all findings () are compared to the ESFs-pure CNTs/polymer results as well. It is found that longitudinal Young’s modulus () of nanofillers/polymer RVEs affects remarkably theof the ESFs-nanofillers/polymer nanocomposites. Thedecreases by increasing theGenerally, the reinforcing impact of zigzag nanotubes compared to armchair ones on theof polymer RVEs is more considerable. Additionally, FE-based results illustrate that as the volume fraction of ESFs () increases, theis enhanced. At a specificthe reinforcing effect of the ESFs-armchair and zigzag fCNTs is more in favor of polyethylene nanocomposites than that of the polypropylene systems.

mechanics of advanced materials and structures

A combined molecular dynamics-finite element multiscale modeling to analyze the mechanical properties of randomly dispersed, chemisorbed carbon nanotubes/polymer nanocomposites