Vacancy defect influence on nanofluid flow and absorbed thermal energy in a nanochannel affected by Universal Force Field via composed approach of embedded atom model/molecular dynamics method

Abstract

Vacancy defect influence on the physical manner of Ar-Al nanofluid inside a nanochannel is described. All Molecular Dynamics (MD) simulations are performed by using Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The Universal Force Field together with Embedded Atom Model, UFF & EAM, are examined to simulate the nanofluid composed of Al nanoparticles dispersed in Al as the base fluid, streaming inside the Al nanochannel. Physical parameters such as potential energy, density, velocity, and temperature profiles are calculated for nanofluids' atomic structure. These calculations show that the vacancy defect would cause to decrease the density, and increase the velocity and temperature to 0.089 atom/Å3, 0.036 Å/ps, and 560 K. So it can be said that vacancy defect implementing might change the atomic manner of mixture and also can manipulate the nanofluid performance in the heat and mass transfer applications.