Abstract Metal aqueous corrosion is a common electrochemical phenomenon. Nonetheless, the metal corrosion simulations at the atomistic scale have not been well-established yet. In this study, several copper corrosion cases in aqueous solution with chloride ions are studied with molecular dynamics, especially the flow induced corrosion is studied for the first time to the best of our knowledge. The copper corrosion in two kinds of solutions, which are HCl and chloride ions solutions, are simulated with pre-developed reactive force field (ReaxFF) method. Here, particles diffusion, bonding among elements, and charge evolution are analyzed to understand the mechanisms of the cases. It is found that the electrolyte flowing and initial Cu surface can accelerate the corrosion process, illustrated by higher mean-squared displacement (MSD) and Cu average charge. Moreover, the initial rough surface has different effects for different electrolyte concentrations. This work may provide important references for fundamental understanding the mechanisms of copper corrosion in chloride-containing solutions at nanosized scale.

中文翻译：

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在原子尺度上研究含氯化物溶液中铜的流动诱导腐蚀

摘要 金属水腐蚀是一种常见的电化学现象。尽管如此，原子尺度的金属腐蚀模拟还没有得到很好的建立。本研究利用分子动力学研究了几种含氯离子水溶液中的铜腐蚀案例，特别是据我们所知，首次研究了流动诱导腐蚀。用预先开发的反应力场(ReaxFF)方法模拟了两种溶液中的铜腐蚀，即HCl和氯离子溶液。在这里，分析了粒子扩散、元素之间的结合和电荷演化，以了解案例的机制。发现电解液流动和初始Cu表面可以加速腐蚀过程，通过更高的均方位移 (MSD) 和 Cu 平均电荷来说明。此外，初始粗糙表面对不同的电解质浓度有不同的影响。这项工作可能为从根本上理解纳米级含氯化物溶液中铜腐蚀的机制提供重要参考。