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

Chandra, Y., Adhikari, S., Mukherjee, S. and Mukhopadhyay, T. (2022) Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations. Engineering With Computers, 38 (6), 5199-5229. (doi:10.1007/s00366-021-01538-w).

Abstract

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

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