Thermal conductivity of TiO2 nanotube: a molecular dynamics study

L Yang and CZ Wang and SW Lin and TH Chen and Y Cao and P Zhang and XH Liu, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 055302 (2019).

DOI: 10.1088/1361-648X/aaf32a

The thermal conductivity of anatase TiO2 nanotubes was investigated using equilibrium molecular dynamics simulations based on Green-Kubo formalism. The calculated thermal conductivity of similar to 8.16 W K-1.m (-1) for anatase crystal at room temperature agrees well with experimental value of similar to 8.5 W K (-1).m (-1), demonstrating that the method used in our calculation can provide a good description for the thermal transport of TiO2. The dependence of the thermal conductivity of TiO2 nanotubes with temperature, tube size and chirality were studied in detail. The relationship between the thermal conductivity and the vibrational density-of-states of the nanotubes was also investigated.

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