Abstract
Recently, it has shown that the equation of motion (EOM) modified with heat diffusion process can replace the drift-diffusion terms in Langevin equation as conserving the total energy and temperature without extra thermalization process for single-walled carbon nanotubes (SWCNT) in coarse-grained (CG) model.[1] The motion of simple beads model from modified EOM maintains well-synchronized macroscopic behavior as observed in all-atom molecular dynamics simulation (AAMD) over couple of nano seconds. The same definition of heat diffusion which is derived from the cross correlated momentum is applied to suspended SWCNT in non-equilibrium molecular dynamics (NEMD) to visualize the heat energy related to macroscopic motion. The energy proportion involved in modulation by heat diffusion process has well observed by analyzing the data from simplified coordinate of trajectory of NEMD result into simple beads condition by averaging the coordinates from all atomic simulation. Further discussion on second sound and Green-Kubo relation from the trend in dispersion plot and Markovian characteristics of heat diffusion are included alongside the brief introduction of derivation.
