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
IF 7.4 1区 材料科学Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
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
Abstract
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.
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.