Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations

Abstract Carbon-based nanostructures are receiving increasing attention over the past two decades due to their unprecedented multi-functional features. However, macro-scale structural applications of these have not yet come full fruition involvement complex multi-scale computations and manufacturing. Recently, research community has started investigating buckypaper, which can be described as a sheet or membrane developed using network bundles single-wall carbon nanotubes, multi-wall mixture both. This article aims focus on computational bridging different length scales involving six levels in range nano- behaviour concerning buckypaper composites. The sequential derivatives at levels, analyzed this paper, involve graphene, CNT, CNT bundle, composite automotive components. Here, we adopt coupled atomistic-continuum modelling approach for multi-level simulations. Graphene, CNTs, modelled atomistic simulations, while its composites equivalent beam representations continuum solid representation resin. At macro-scale, an industry-relevant multi-material component been investigated, wherein is proposed embedded moulding compound prepreg. current simulations led determination mechanical properties each level carbon-based materials mutual dependence. numerical results demonstrate that enhance natural frequency stiffness up 25 37 $$\%$$ % with respect conventional monolithic metallic designs, reducing weight by 57 . Such outcomes lead realization nanostructural derivative form significantly improve advanced lightweight components reinforcements next generation aerospace structures. Graphical abstract