Finite element and molecular dynamics modeling and simulation of thermal properties of nanocomposites

摘要

This study incorporated two approaches to determine the thermal conductivity of nanocomposite material using numerical modeling and simulation. The first was to look at the nanocomposite material at the macro level using a continuum model. The second approach broke the problem down to the atomic level and addressed the inter-atomic reactions using the Molecular Dynamics model. The continuum model was used to determine the optimal placement and alignment of the nanoparticles within a nanocomposite, to provide the largest enhancement of thermal conductivity for the composite. During this process the effects of the particle size and spacing were investigated to determine the function that interparticle spacing and particle size plays in the thermal conductivity of the composite. The Molecular Dynamics model was also shown to calculate the thermal conductivity of nanocomposites given the thermal conductivity of the nanoparticles and the base material.