Large tunability in the mechanical and thermal properties of carbon nanotube-fullerene hierarchical monoliths

Carbon based materials have attracted much attention as building blocks in technologically relevant nanocomposites due to their unique chemical and physical properties. Here, we propose a new class of hierarchical carbon based nano-truss structures consisting of fullerene joints attached with carbon nanotubes as the truss forming a three-dimensional network. Atomistic molecular dynamics simulations allow us to systematically demonstrate the ability to simultaneously control the mechanical and thermal properties of these structures, elucidating their unique physical properties. Specifically, we perform uniaxial tensile and compressive loading to show that by controlling the length of the carbon nanotube trusses, the mechanical properties can be tuned over a large range. Furthermore, we utilize the Green-Kubo method under the equilibrium molecular dynamics simulations framework to show that the thermal conductivities of these structures can be manipulated by varying the densities of the overall structures. This work provides a computational framework guiding future research on the manipulation of the fundamental physical properties in these organic-based hierarchical structures composed of carbon nanotubes and fullerenes as building blocks.