CAJ | 학술논문

本文采用失重法研究了在5%的H2 SO4溶液中甲硝唑( MNZ)、奥美拉唑( OPZ)和酮康唑( KCZ)对钢的缓蚀性能，同时测定了浓度、时间和温度对这类缓蚀剂缓蚀性能的影响。结果表明，在5%的H2 SO4溶液中这类缓蚀剂均能有效的抑制钢腐蚀，其中KCZ效果最好，缓蚀效率可达80%以上。并采用密度泛函( DFT)理论计算方法对三种缓蚀剂分子结构与缓蚀性能之间的关系进行了探讨，结果表明，缓蚀效率与分子的最高占据轨道的能量EHOMO、最低空轨道与最高占据轨道的能量差ΔE( ELUMO-EHOMO )有较好的相关性，理论评价结果与实验结果相吻合。
본문채용실중법연구료재5%적H2 SO4용액중갑초서( MNZ)、오미랍서( OPZ)화동강서( KCZ)대강적완식성능，동시측정료농도、시간화온도대저류완식제완식성능적영향。결과표명，재5%적H2 SO4용액중저류완식제균능유효적억제강부식，기중KCZ효과최호，완식효솔가체80%이상。병채용밀도범함( DFT)이론계산방법대삼충완식제분자결구여완식성능지간적관계진행료탐토，결과표명，완식효솔여분자적최고점거궤도적능량EHOMO、최저공궤도여최고점거궤도적능량차ΔE( ELUMO-EHOMO )유교호적상관성，이론평개결과여실험결과상문합。
The inhibition effect of metronidazole(MNZ),omeprazole(OPZ)and ketoconazole(KCZ)on steel in 5%H2SO4 solution were investigated by means of weight-loss method,And the influence of concentration,time and temperature on the inhibition per-formance of corrosion inhibitors were tested. The results showed that these corrosion inhibitor could effectively inhibit the corrosion of the steel in 5%H2 SO4 solution. We discussed the relationship between molecular structure of the three kinds of corrosion inhibi-tors and the corrosion inhibition in density functional theory( DFT) . The reswlts show that the corrosion inhibition efficiencies have a certain linearity relation to energy of HOMO,the energy gap between LUMO and HOMO. The theoretical evaluation accorded well with the experiment results.