Atomistic-mesoscale interfacial resistance based thermal analysis of carbon nanotube systems

This paper estimates the effect of chemical additives like CuO on the interfacial thermal resistance of carbon nanotubes (CNTs) embedded in water. The investigation of thermal properties of CNT nanostructure is carried out using molecular dynamics (MD) simulations. The nanotube was heated to a prescribed temperature, followed by the relaxation of the entire configuration. In the equilibration simulations, the atoms in the nanotube are heated instantaneously to 500, 750 and 1000 K in 3 separate simulations by rescaling the velocities of carbon atoms in the nanotube. This paper also deals with the mesoscale thermo-conductivity properties of the composite system, by employing various effective medium theories and micromechanical methods.