The computational study of nanoparticles shape effects on thermal behavior of H2O-Fe nanofluid: A molecular dynamics approach

In the current Molecular Dynamics (MD) study, the Fe nanoparticles with various shapes were inserted into H2O molecules to investigate the atomic and thermal performance of H2O/Fe nanofluid. The atomic and thermal behavior of simulated structures is reported by potential energy, thermal conductivity, density, velocity, and temperature profiles. MD simulation results show the spherical nanoparticles have a considerable impact on H2O/Fe nanofluid behavior. By adding these nanoparticles to the thermal conductivity, they reach 1.14 W/m K. Furthermore, temperature profiles, density and velocity are affected by nanoparticle adding to the base fluid. Numerically, the maximum value of these profiles varies from 0.030 atom/Å3, 0.0034 Å/fs, and 355 K to 0.038 atom/Å3, 0.0054 Å/fs, and 465 K by nanoparticles shape changes from spherical type to cubic one. We expected these computational results to be significant for practical application to heat and mass transfer phenomena.