Understanding the effect of temperature, concentration, and substrate material on CaCO3 scaling: Molecular dynamics simulations and density functional theory
Understanding the effect of temperature, concentration, and substrate material on CaCO3 scaling: Molecular dynamics simulations and density functional theory
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DOI：
10.1016/j.commatsci.2022.111352
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发表时间：
2022-06
影响因子：
3.3
通讯作者：
D. You;Haiquan Wang;Wen Sun;Lida Wang;Hang Zhang;Xu Chen;Guichang Liu
中科院分区：
文献类型：
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作者：
D. You;Haiquan Wang;Wen Sun;Lida Wang;Hang Zhang;Xu Chen;Guichang Liu
由于结垢机理的复杂性，不同实验得出的结论可能存在争议。为了从分子水平揭示碳酸钙结垢的机理，本文通过分子模拟研究了温度、离子浓度和基质材料对碳酸钙结垢的影响。分子动力学（MD）计算表明，CaCO3倾向于在不同的系统中形成超过特定的临界温度。受结垢离子与团簇相互作用的影响，Fe（111）的结垢能力随浓度的增加先增大后减小。分子动力学和密度泛函理论的结果表明，Fe（1 1 1）、Ni（1 1 1）和Cu（1 1 1）的标度能力依次降低.这一工作对复杂环境下结垢机理的研究具有重要意义。
Due to the complexity of scaling mechanism, conclusions obtained from different experiments could be controversial. To reveal the scaling mechanism at the molecular level, this work studies the effect of temperature, ion concentration, and substrate material on CaCO3scaling via molecular simulation. Molecular dynamics (MD) calculations show that CaCO3tends to form above a specific critical temperature in different systems. Affected by the interaction of scaling ions and clusters, the scaling ability of Fe(1 1 1) first increases and then decreases with increasing concentration. Moreover, the results of MD and density functional theory (DFT) show that the scaling capacity of Fe(1 1 1), Ni(1 1 1), and Cu(1 1 1) decreases successively. This work would throw light on studying scaling mechanism in complex environment.