通过从头算分子动力学和元动力学模拟揭示有机缓蚀剂抑制金属阳极溶解的原子尺度机理：以山梨醇对铝的吸附为例

IF 7.4 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Corrosion Science Pub Date : 2025-09-18 DOI:10.1016/j.corsci.2025.113326

Xin Guo , Lingwei Ma , Xiaoqi Wang , Bingxiao Shi , Zhongheng Fu , Di Liu , Jiuzhou Zhao , Lin Lu , Dawei Zhang

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引用次数: 0

摘要

计算模拟方法已成为研究缓蚀剂分子在金属表面吸附行为的一种流行方法。本文以山梨醇为模型缓蚀剂，结合从头算分子动力学和元动力学，研究了有机缓蚀剂分子吸附前后铝的阳极溶解动力学差异。结果表明，抑制剂分子的吸附限制了Al离子在初始溶解过程中的迁移，阻碍了它们的水合作用，从而减缓了初始溶解动力学。我们的工作为缓蚀机理的计算研究提供了一个新的视角。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Revealing the atomic-scale mechanism of organic corrosion inhibitors in suppressing anodic dissolution of metals via ab initio molecular dynamics and metadynamics simulations: A case study of sorbitol on aluminum

Computational simulation methods have become a popular approach to study the adsorption behavior of corrosion inhibitor molecules on metal surfaces. In this work, using sorbitol as a model corrosion inhibitor, we investigate the differences in anodic dissolution kinetics of aluminum before and after the adsorption of organic corrosion inhibitor molecules combining ab initio molecular dynamics with metadynamics. The results indicate that the adsorption of inhibitor molecules restricts the migration of Al ions during the initial dissolution process, hindering their hydration and consequently slowing down the initial dissolution kinetics. Our work provides a new perspective for the computational study of corrosion inhibition mechanisms.

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来源期刊

Corrosion Science 工程技术-材料科学：综合

CiteScore

13.60

自引率

18.10%

发文量

763

审稿时长

46 days

期刊介绍： Corrosion occurrence and its practical control encompass a vast array of scientific knowledge. Corrosion Science endeavors to serve as the conduit for the exchange of ideas, developments, and research across all facets of this field, encompassing both metallic and non-metallic corrosion. The scope of this international journal is broad and inclusive. Published papers span from highly theoretical inquiries to essentially practical applications, covering diverse areas such as high-temperature oxidation, passivity, anodic oxidation, biochemical corrosion, stress corrosion cracking, and corrosion control mechanisms and methodologies. This journal publishes original papers and critical reviews across the spectrum of pure and applied corrosion, material degradation, and surface science and engineering. It serves as a crucial link connecting metallurgists, materials scientists, and researchers investigating corrosion and degradation phenomena. Join us in advancing knowledge and understanding in the vital field of corrosion science.