Interfacial thermal conductance between TiO2 nanoparticle and water: A molecular dynamics study

TL;DR

This study uses molecular dynamics to analyze the interfacial thermal conductance between TiO2 nanoparticles and water, revealing significantly higher conductance than other nanoparticles and exploring factors affecting it.

Contribution

It provides new insights into the thermal conductance of TiO2-water interfaces and demonstrates the effectiveness of continuum models based on molecular dynamics data.

Findings

Kapitza conductance of TiO2 is an order of magnitude higher than other nanoparticles.

Increasing nanoparticle temperature enhances thermal conductance.

A continuum model can effectively approximate nanoparticle thermal relaxation.

Abstract

The interfacial thermal conductance (Kapitza conductance) between a TiO2 nanoparticle and water is investigated using transient non-equilibrium molecular dynamics. It is found that Kapitza conductance of TiO2 nanoparticles is one order of magnitude greater than other conventional nanoparticles such as gold, silver, silicon, platinum and also carbon nanotubes and graphene flakes. This difference can be explained by comparing the contribution of electrostatic interactions between the partially charged titanium and oxygen atoms and water atoms to the van der Waals interactions, which increases the cooling time by about 10 times. The effects of diameter and temperature of nanoparticle, surface wettability on the interfacial thermal conductance are also investigated. The results showed that by increasing the diameter of the nanoparticle from 4 to 9 nm, Kapitza conductance decreased slightly. Also, increasing the temperature of the heated nanoparticle from 400 K to 600 K led to thermal conductance enhancement. It has been found that increasing the coupling strength of Lennard-Jones (LJ) potential from 0.5 to 4 caused the increment of the Kapitza conductance about 20%. It is also shown that a continuum model which its input is provided by molecular dynamics can be a suitable approximation to describe the thermal relaxation of a nanoparticle in a liquid medium.