Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids using ternary mixture model

MM Heyhat and M Abbasi and A Rajabpour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115966 (2021).

DOI: 10.1016/j.molliq.2021.115966

This study utilizes molecular dynamics (MD) simulations to scrutinize the influence of type and volume fraction of nanoparticle on the density of nanofluids, i.e. silver (as a hydrophilic case) and titanium dioxide (as a hydrophobic case) water-based nanofluids. Ionic structure of TiO2 distinguishes the solid-liquid interactions with those in silver-water nanofluid. The thickness of nanolayer is estimated from density profile formed around the nanoparticle and is included in the density calculation. It is found that the type of interatomic potential between the nanoparticle and surrounding water can highly affect the thickness of nanolayer. The hydrophobicity/hydrophilicity of nanoparticle is of great importance in nanolayer density and its thickness. It is observed that the difference between the traditional binary mixture and the ternary mixture formula for calculating the density of nanofluid increases by increasing the volume fraction of nanoparticle. This indicates that the effect of nanolayer gets more considerable at high volume fractions. (C) 2021 Elsevier B.V. All rights reserved.

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