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

Abstract 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/A3, 0.0034 A/fs, and 355 K to 0.038 atom/A3, 0.0054 A/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.