Computational modeling of the thermal conductivity of single-walled carbon nanotube–polymer composites

Abstract

A computational model was developed to study the thermal conductivity of single-walled carbon nanotube (SWNT)-polymer composites. A random walk simulation was used to model the effect of interfacial resistance on the heat flow in different orientations of SWNTs dispersed in the polymers. The simulation is a modification of a previous model taking into account the numerically determined thermal equilibrium factor between the SWNTs and the composite matrix material. The simulation results agreed well with reported experimental data for epoxy and polymethyl methacrylate (PMMA) composites. The effects of the SWNT orientation, weight fraction and thermal boundary resistance on the effective conductivity of composites were quantified. The present model is a useful tool for the prediction of the thermal conductivity within a wide range of volume fractions of the SWNTs, so long as the SWNTs are not in contact with each other. The developed model can be applied to other polymers and solid materials, possibly even metals.

Inter-carbon nanotube contact in thermal transport of controlled-morphology polymer nanocomposites

“…As there is no experimental work measuring the thermal boundary resistance across inter CNT contact, Maruyama et al [11] [8], and it is also higher than the range of matrix-SWNT thermal boundary resistance used for simulations in this work (see Table 1). …”

“…Duong et al [7,8] 's work has considered CNT-to-CNT contact, which is a common occurrence when CNTs form bundles (e.g., sometimes called ropes for SWNTs) and when SWNTs and MWNTs grown into forests, which are wavy and in touch. In this paper, the randomwalk approach is utilized to simulate heat transfer through CNTs in contact with each other, and to study the effect of CNT-CNT heat transfer interactions on the effective thermal transport properties of polymer nanocomposites (PNCs).…”

“…In the Duong et al model, resistance to heat transfer at the matrix-CNT interface, known as the Kapitza resistance, is considered explicitly in the prediction of the thermal conductivity of multi-walled CNT (MWNT) [7] and single-walled CNT (SWNT) composites [8]. Simulation results have compared favorably with experimental data of SWNT-polymer composites [9,10].…”

“…The properties of an RVE of an aligned-CNT nanocomposite must be understood to appropriately model the more complicated 3D hybrid composite. Here, the Duong et al [8] model is modified to take into account inter-CNT contact. A primary focus is the non-isotropic heat conduction in aligned-CNT PNCs that are of interest for various heat conducting applications, and also because this geometry constitutes a representative volume element of CNT-reinforced polymer matrices in hybrid advanced composites ("nano-engineered" composites) under development [14].…”

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

“…The heat transfer takes place as a consequence of Brownian motion of discrete thermal walkers [158]. In Brownian motion, the thermal walkers exhibit random changes in motion in each time step and can be modeled using random algorithm [159]- [162]. In each space direction, these position changes take values from a normal distribution with a zero mean and a standard deviation depending on the thermal diffusivity (D m ) and the time increment (Δt) as given in Equation (70) [156].…”