In silico assembly and nanomechanical characterization of carbon nanotube buckypaper.

摘要: Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based part on their unique robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement constituent elements well time- length-scales accessible to atomistic level molecular dynamics modeling. Here we present novel silico assembly procedure coarse-grain model carbon nanotubes, used attain representative mesoscopic buckypaper that circumvents need probabilistic approaches. By variation parameters, including initial density ratio type (single- double-walled), porosity resulting can be varied threefold, from approximately 0.3 0.9. Further, through simulation nanoindentation, Young's modulus shown tunable manipulation over range 0.2-3.1 GPa, good agreement with experimental findings assembled films. In addition process adapted other nanostructures electrospun polymeric composites, high performance nonwoven ballistic materials, protein aggregates, facilitating development characterization nanomaterials composites analysis biological materials fiber films bulk structures.