Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids

TL;DR

This paper uses molecular dynamics simulations to analyze how nanoparticle type and volume fraction affect the density and nanolayer structure of water-based nanofluids containing silver and titanium dioxide.

Contribution

It introduces a detailed molecular dynamics approach to study the impact of nanoparticle type and volume fraction on nanofluid density and nanolayer characteristics.

Findings

Nanoparticle type significantly influences nanolayer thickness.

Hydrophobic and hydrophilic properties affect solid-liquid interactions.

Density calculation formulas vary in accuracy with nanoparticle volume fraction.

Abstract

This study utilizes molecular dynamics 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.