Thermal conductivity of TiO2 nanotube: a molecular dynamics study. (19th December 2018)

• Record Type: Journal Article
• Authors: Yang, Liang; Wang, Cai-Zhuang; Lin, Shiwei; Chen, Taohai; Cao, Yang; Zhang, Ping; Liu, Xiaoheng
• Is Part Of: Journal of physics. Volume 31:Number 5(2019)
• Publication Date: 2018-12-19
• Subjects: thermal conductivity -- molecular dynamics simulations -- nanotube structure; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aaf32a
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: The thermal conductivity of anatase TiO2 nanotubes was investigated using equilibrium molecular dynamics simulations based on Green-Kubo formalism. The calculated thermal conductivity of for anatase crystal at room temperature agrees well with experimental value of ~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.