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Coupling Process between Droplet and Iron Investigated by Reactive Molecular Dynamics Simulations.
Dong, Hang; Zhao, Can; Kong, Na; Zhou, Yu; Zhou, Jianping.
Afiliação
  • Dong H; School of Mechanical Engineering, Xinjiang University, Urumqi 830046, China.
  • Zhao C; School of Mechanical Engineering, Xinjiang University, Urumqi 830046, China.
  • Kong N; Xinjiang Uygur Autonomous Region Science and Technology Project Service Center, Urumqi 830011, China.
  • Zhou Y; State Key Laboratory of Mechanical System and Vibration, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
  • Zhou J; School of Mechanical Engineering, Xinjiang University, Urumqi 830046, China.
ACS Omega ; 9(18): 20410-20424, 2024 May 07.
Article em En | MEDLINE | ID: mdl-38737081
ABSTRACT
The droplet-to-iron electrochemical reaction is common in nature and industrial production, and it causes damage to the economy, safety, and the environment. The electrochemical reaction of droplet-to-iron is a coupling process of wetting and corrosion. Presently, investigations into electrochemical reactions mainly focus on the corrosions caused by a solution, and wetting is rarely considered. However, for the droplet-to-iron electrochemical reaction, the mechanism of charge transfer in the process is still unclear. In this paper, a reactive molecular dynamics simulation model for the droplet-to-iron electrochemical reaction is developed for the first time. The electrochemical reaction of droplet-to-iron is studied, and the interaction between droplet wetting and corrosion on iron is investigated. The effects of temperature, electric field strength, and salt concentration on the electrochemical reaction are explored. Results show that droplet wetting on the iron surface and the formation of a single-molecular-layer ordered structure are prerequisites for corrosion. The hydroxyl radicals that penetrate the ordered structure acquire electrons from iron atoms on the substrate surface under the action of Coulomb forces and form iron-containing oxides with these iron atoms. The corrosion products and craters lead to a reduced droplet height, which promotes droplet wetting on iron and further intensifies the droplet-to-iron electrochemical reaction.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article