Atomistic modelling of carbon nanotube networks and analysis of inter filler distance

RA Kumar and S Sruthi and A Kiruthika and V Karthik, MATERIALS TODAY- PROCEEDINGS, 39, 1791-1795 (2021).

DOI: 10.1016/j.matpr.2020.07.735

This paper provides a new approach to model the formation of networks by carbon nanotubes (CNTs) in three dimensions. Network formation by the CNTs plays a vital role in understanding the overall behaviour of the nanocomposites. It is often complicated to analyze the 3D distribution of the fillers inside a nanocomposite experimentally. This 3D atomistic visualization of CNTs through simulations will prove highly beneficial to understand the effect of filler concentration and other experimental parameters. The proposed approach is at the atomistic scale, i.e. each CNT will be built using the appropriate number of carbon atoms depending on its aspect ratio and dimensions. This method aims to be more realistic by eliminating 2D approximation techniques and the cylinder approximation method for the CNTs. Inter filler distances in uniformly distributed short-chopped CNTs are analyzed using this approach. Probable least resistive paths were estimated, and an extended analysis reveals that the minimum filler concentration for initiating electrical conductivity in such short fillers to be around 0.6 vol%. (C) 2020 Elsevier Ltd. All rights reserved.

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