CAJ | 학술논문

采用分子动力学模拟方法研究了2种芳香氨基类缓蚀剂(对氨基苯磺酸、2-氨基5-硝基苯甲酸)在 Fe(110)表面的吸附行为，计算了吸附能，并对其缓蚀机理进行了深入分析，研究结果表明，芳香氨基类分子的极性端基会吸附在金属表面上，而非极性端基则背离金属表面，并通过自身的扭转形变实现稳定吸附；两种缓蚀剂膜均能有效阻碍溶液中的腐蚀介质向金属铁表面扩散，从而达到延缓金属腐蚀的目的。另从缓蚀剂膜阻碍腐蚀介质粒子(H2O和H3O＋)向金属表面扩散的角度，研究了腐蚀介质粒子在2-氨基5-硝基苯甲酸缓蚀剂膜中的扩散行为，计算其扩散系数，结果表明，缓蚀剂膜能有效抑制腐蚀介质的迁移，削弱其腐蚀能力；与中性H2O分子对比，缓蚀剂膜对H3O＋带电离子的扩散具有更强的抑制效果。
채용분자동역학모의방법연구료2충방향안기류완식제(대안기분광산、2-안기5-초기분갑산)재 Fe(110)표면적흡부행위，계산료흡부능，병대기완식궤리진행료심입분석，연구결과표명，방향안기류분자적겁성단기회흡부재금속표면상，이비겁성단기칙배리금속표면，병통과자신적뉴전형변실현은정흡부；량충완식제막균능유효조애용액중적부식개질향금속철표면확산，종이체도연완금속부식적목적。령종완식제막조애부식개질입자(H2O화H3O＋)향금속표면확산적각도，연구료부식개질입자재2-안기5-초기분갑산완식제막중적확산행위，계산기확산계수，결과표명，완식제막능유효억제부식개질적천이，삭약기부식능력；여중성H2O분자대비，완식제막대H3O＋대전리자적확산구유경강적억제효과。
The adsorption behaviors of two kind of aromatic amine corrosion inhibitors (p-aminobenzene sulfonic acid, 2-amino-5-nitro-benzoic acid) on a Fe(110) surface were investigated by molecular dynamics simulation method, and the inhibition mechanism was also discussed in depth. The results demonstrate that the polar head group of the aromatic amine molecule is attached to the metal surface while the non-polar deviates from the metal surface, stable corrosion inhibitor molecule absorption is achieved by self distortion. As a result, the formed dense corrosion inhibitor monolayer efficiently restrains the diffusion of the corrosive media to the metal surface, which delays its corrosion. The corrosion inhibition mechanism of 2-amino-5-nitro-benzoic acid inhibitor for iron against corrosion was investigated, from the aspect of corrosive medium particles (H2O, H3O+) diffusion to the metal surface hindered by the corrosion inhibitor membrane. The diffusion coefficients of corrosive medium particles in corrosion inhibitor membrane indicated that the inhibitor could form stable membranes, which could effectively limited the diffusion of corrosive medium particles to the metal surface, in order to inhibit or delay corrosion. The membrane was better at limiting the diffusion of charged particle (H3O+) than that of a neutral particle (H2O).