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

•Kapitza conductance of TiO2 NP is compared with gold, silver, silicon, platinum NPs, CNT, and graphene flakes.•Effects of diameter and temperature and surface wettability on interfacial thermal conductance are studied.•Effect of Coulombic and vdW interactions on thermal relaxation and thermal conductance are identified.•Thermal relaxation from MD is compared with the continuum model. 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.