**The molecular dynamics simulation of thermal manner of Ar/Cu nanofluid
flow: The effects of spherical barriers size**

A Mosavi and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 319, 114183 (2020).

DOI: 10.1016/j.molliq.2020.114183

In this computational work, we focus on spherical barrier effects on the thermal behaviour of Ar/Cu nanofluid with molecular dynamics simulation. LAMMPS software is implemented in our study with Universal Force Field and Embedded Atom Model force field for various atomic structures in the simulation box. The thermal behaviour study of Ar/Cu nanofluid is done with physical parameters calculations such as atomic temperature, total energy, number of nanofluid atoms at gas phase, radial distribution function, and thermal conductivity of Ar/Cu nanofluid. By atomic barrier adding to our simulated plates, the atomic phase transition occurs in fewer time steps. Numerically, phase transition in the simulated nanofluid occurs in 610,000-time steps by Pt spherical barriers simulation (with 15 angstrom radius). By increasing the atomic barrier size, the number of nanofluid atoms in which phase transition occur in them is increased. From these simulations results, we conclude that, heat flux in Ar/Cu nanofluid increases but thermal conductivity of the foremost constant. Numerically, the thermal conductivity of Ar/Cu nanofluid reaches to 0.016 W/m.K by atomic barrier radius increasing to 15 angstrom. (C) 2020 Elsevier B.V. All rights reserved.

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