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Molecular dynamics simulations of dodecylamine adsorption on iron surfaces in aqueous solution

机译:十二烷基胺在水溶液中铁表面吸附的分子动力学模拟

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摘要

Molecular dynamics (MD) simulations have been used to study the adsorption of dodecylamine (DDA) on iron surfaces in aqueous solution in this paper. In strong acidic solution the protonated form of DDA, DDAH, can adsorb on the iron surface preferentially, while in weak acidic solution containing chloride ions the adsorption of DDA and DDAH forms can occur simultaneously. Different results were obtained when different simulation factors were considered. In order to obtain the correct results, a model close to the realistic inhibition system was fabricated.
机译:本文使用分子动力学(MD)模拟研究十二烷基胺(DDA)在水溶液中铁表面的​​吸附。在强酸性溶液中,DDA的质子化形式DDAH可以优先吸附在铁表面,而在包含氯离子的弱酸性溶液中,DDA和DDAH形式的吸附可以同时发生。当考虑不同的仿真因素时,可获得不同的结果。为了获得正确的结果,制造了一个接近实际抑制系统的模型。

著录项

  • 来源
    《Corrosion science》 |2011年第5期|p.2046-2049|共4页
  • 作者单位

    School of Science, Nanjing University of Technology, Nanjing 270009, PR China;

    School of Science, Nanjing University of Technology, Nanjing 270009, PR China;

    School of Science, Nanjing University of Technology, Nanjing 270009, PR China;

    School of Science, Nanjing University of Technology, Nanjing 270009, PR China;

    School of Environmental and Safety Engineering, Jiangsu Polytechnic University, Changzhou 213164, PR China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    A. Mild steel; B. Modelling studies; C. Acid inhibition; C. Interfaces;

    机译:A.低碳钢;B。建模研究;C.酸抑制;C.介面;

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