Surface wettability of various phases of titania thin films: Atomic-scale simulation studies.

Autor: Zhu P; School of Mechanical Engineering, Changzhou University, 213164, Changzhou, Jiangsu, China; Jiangsu Key Laboratory of Green Process Equipment, Changzhou University, 213164, Changzhou, Jiangsu, China., Dastan D; Department of Materials Science and Engineering, Cornell University, Ithaca, NY, 14850, USA. Electronic address: d.dastan61@yahoo.com., Liu L; School of Mechanical Engineering, Changzhou University, 213164, Changzhou, Jiangsu, China; Jiangsu Key Laboratory of Green Process Equipment, Changzhou University, 213164, Changzhou, Jiangsu, China. Electronic address: liulin@cczu.edu.cn., Wu L; Institute of Applied Physics of Jiangxi Academy of Sciences, 330096, Nanchang, Jiangxi, China., Shi Z; School of Materials Science and Engineering, Ocean University of China, Qingdao, 266100, China., Chu QQ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou, 730050, China., Altaf F; Department of Environmental Sciences, Women University of Azad Jammu & Kashmir Bagh, Bagh, 12500, Azad Kashmir, Pakistan., Mohammed MKA; Department of Medical Physics, Al-Mustaqbal University College, 51001, Hillah, Babylon, Iraq.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Jan; Vol. 118, pp. 108335. Date of Electronic Publication: 2022 Sep 19.
DOI: 10.1016/j.jmgm.2022.108335
Abstrakt: In the paper, the wettability of different phases of TiO 2 thin films (anatase, brookite, and rutile) have been studied using molecular-dynamics simulation. The principle of micro-wetting is discussed. The simulation results show that the contact angle decreases upon increasing the interaction energy between the water and the titanium dioxide interface during the wetting process. The values of contact angles from large to small are: rutile, brookite and anatase. The calculated equilibrium contact angles are 73.9°, 59.2°, and 43.7°, respectively. The reason is that the structural connection and the arrangement of the surface microtopography directly affect the movement of water droplets on the surface of the material, thus affecting the wettability. In addition, the amount of the interaction energy and the radial distribution function between these three interfaces and the droplets are calculated, and the density change of the droplet is analyzed further which indicate the difference in wetting between the three crystal structures. At the same time, by simulating and comparing the wettability of the trench surface and the original surface of anatase, it is inferred that the rough interface increases the contact angle with the droplet and reduces the wettability.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Published by Elsevier Inc.)
Databáze: MEDLINE
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