RESEARCH ARTICLE Materials Science: Advanced Composite Materials Volume 2 Issue 2 | 2018 | 1 3D Monte Carlo simulation modeling for the electrical conductivity of carbon nanotube-incorporated polymer nanocomposite using resistance network formation Nanzhu Zhao 1* , Yongha Kim 1 , Joseph H. Koo 1 1 Department of Mechanical Engineering, The University of Texas at Austin, Austin, TX 78712 * Corresponding author: zhaonanzhu@gmail.com Abstract: High electrical and thermal conductivity associated with high stiffness and strength offer tremendous opportunities to the development of a series of carbon nanotube incorporated composite materials for a variety of applications. In particular, a small amount of carbon fibers or carbon nanotubes in a non-conductive polymer will transform a composite into a conductive material, which reveals superb potential of their future application in electronic devices. The relation between the amount of carbon nanotubes in a polymer and the electrical conductivity of it can be studied experimentally as well as theoretically with various simulation models. A three-dimensional (3D) Monte Carlo simulation model using resistance network formation was developed to study the relation between the electrical conductivity of the polymer nanocomposite and the amount of carbon nanotubes dispersed in it. In this model, carbon nanotubes were modeled as curvy cylindrical nanotubes with various lengths and fixed tube diameter, all of which were randomly distributed in a non-conductive constrained volume, which represents polymer. The model can be used to find the volumetric electrical resistance of a constrained cubic structure by forming a comprehensive resistance network among all of the nanotubes in contact. As more and more nanotubes were added into the volume, the electrical conductivity of the volume increases exponentially. However, once the amount of carbon nanotubes reached about 0.1 % vt (volume percentage), electrical percolation was detected, which was consistent with the experimental results. This model can be used to estimate the electrical conductivity of the composite matrix as well as to acquire the electrical percolation threshold. Keywords: Simulation; Electrical Conductivity; Carbon Nanotube; Polymer Nanocomposite; electrical percolation 1. Introduction Since its first discovery by Iijima nearly two decades ago [1] , carbon nanotube (CNT) has attracted much research and industrial interests because of their unique potentials for multifunctional applications. An exponentially growing number of researchers have since investigated the mechanical and structural properties of CNTs and their strength, stiffness and resilience have been reported to exceed any current material as a consequence of its symmetric structure, which provides great opportunities for the development of new nanocomposite materials. In addition to the exceptional mechanical and structural properties, they also exhibit excellent thermal and electrical characteristics. CNTs are thermally stable up to 2800ºC in vacuum environment and its thermal conductivity is about twice as high as diamond. The electrical conductivity of CNT is close to copper while its electric-current-carrying capacity is a thousand times higher than copper wires [2] . These exceptional properties of CNTs have been utilized in various applications including molecular electronics, field-emission displays, scanning probe microscopy, etc. [3–6] . Copyright © 2018 Nanzhu Zhao et al. doi: 10.18063/msacm.v2i2.672 This is an open-access article distributed under the terms of the Creative Commons Attribution Unported License (http://creativecommons.org/licenses/by-nc/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.