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Molecular dynamics study of the corrosion protection improvement of superhydrophobic dodecyltrimethoxysilane film on mild steel.
Zhang, Xue-Fen; Wang, Ning; Li, Xu-Dong; Li, Xiang; Wang, Chen-Xiang.
Afiliación
  • Zhang XF; Transportation Institute, Inner Mongolia University, Hohhot 010021, China.
  • Wang N; Transportation Institute, Inner Mongolia University, Hohhot 010021, China.
  • Li XD; Transportation Institute, Inner Mongolia University, Hohhot 010021, China.
  • Li X; Institute of Products Quality Inspection and Research Inner Mongolia, Hohhot 010070, China.
  • Wang CX; Transportation Institute, Inner Mongolia University, Hohhot 010021, China; State Key Laboratory of Fluid Power and Mechatronic Systems, Zhejiang University, Hangzhou 310027, China. Electronic address: wcx2016@imu.edu.cn.
J Mol Graph Model ; 126: 108626, 2024 01.
Article en En | MEDLINE | ID: mdl-37734168
ABSTRACT
Recently, superhydrophobic surfaces have received increasing interest in metal corrosion protection due to their excellent waterproofing characteristics. However, little attention has been paid to the related anti-corrosion mechanism at the molecular level. In this work, the protection behaviors provided by the superhydrophobic dodecyltrimethoxysilane for mild steel were first explored using molecular dynamics (MD) simulation in terms of silane absorption orientations and water cluster wetting behaviors. The results show that the conformations of dodecyltrihydroxysilane (DTHS) on the Fe substrate are greatly dependent on the solvent environment. Typically, the DTHS molecule adopts a "standing" orientation with the hydrophilic head attached to the Fe surface and the hydrophobic tail remaining in the polar phase, which is conducting to generate a good repulsive effect on the water droplet. Based on this, the diffusion performance of corrosive species in the superhydrophobic DTHS film was further investigated. The computational results indicate that the corrosive species are confined to specific regions of the film, which results in a decreased diffusion coefficient. Additionally, the weak movement of DTHS molecules also increases the transport resistance of the corrosive medium through the superhydrophobic DTHS film, thereby improving the corrosion protection of the underlying metal substrate. The results obtained in this work will deepen our understanding of the anticorrosion mechanism of superhydrophobic silane films.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Acero / Cáusticos Idioma: En Revista: J Mol Graph Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Acero / Cáusticos Idioma: En Revista: J Mol Graph Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos