Abstract Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH)2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH)2 corrosion layer, while chloride is seen to increase the hydration of the surfaces.

中文翻译：

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纳米裂纹腐蚀相关物种的原子模拟

摘要 采用分子动力学 (MD) 模拟来获得对超临界水条件下腐蚀的原子洞察。研究了限制在 Fe(OH)2 腐蚀层中的原始裂纹内的水性离子和分子种类。检查溶质种类对承压水结构的影响。确定分子扩散率。分子氧和氨表现出疏水行为，并具有相似的扩散系数和对界面区域水密度的影响。发现铁 (II) 离子可以穿透 Fe(OH)2 腐蚀层，而氯化物则可以增加表面的水合作用。