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Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium
文献类型：期刊论文
| 作者 | Guo, Lei1; Zhu, Shanhong2; Zhang, Shengtao1; He, Qiao1; Li, Weihua3 |
| 刊名 | CORROSION SCIENCE
 |
| 出版日期 | 2014-10-01 |
| 卷号 | 87页码:366-375 |
| 关键词 | Mild steel Acid solutions Modelling studies Acid inhibition |
| 通讯作者 | Zhang, ST (reprint author), Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China. |
| 英文摘要 | Corrosion inhibitive performance of 4-chloro-acetophenone-O-1'-(1'.3'.4'-triazolyl)-metheneoxime (CATM), 4-fluoro-acetophenone-O-1'-(1'.3'.4'-triazolyl)-metheneoxime (FATM), and 3,4-dichloro-acetophenone-O-1'41'.3'.4'-triazolyl)-metheneoxime (DATM) during the acidic corrosion of mild steel surface was investigated using density functional theory (DFT). Quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (Delta E), Mulliken charges, hardness (xi), dipole moment (mu), and the fraction of electrons transferred (Delta N), were calculated. Quantitative structure activity relationship (QSAR) approach has been used, and a composite index of above-mentioned descriptors was performed to characterize the inhibition performance of the studied molecules. Furthermore, Monte Carlo simulation studies were applied to search for the best configurational space of iron/triazole derivative system. (C) 2014 Elsevier Ltd. All rights reserved. |
| 学科主题 | Materials Science; Metallurgy & Metallurgical Engineering |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341334800039 |
| 源URL | [http://ir.qdio.ac.cn/handle/337002/23897]  |
| 专题 | 海洋研究所_海洋腐蚀与防护研究发展中心 |
| 作者单位 | 1.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China 2.Xinxiang Univ, Sch Comp & Informat Engn, Xinxiang 453003, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, Lei,Zhu, Shanhong,Zhang, Shengtao,et al. Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium[J]. CORROSION SCIENCE,2014,87:366-375. |
| APA | Guo, Lei,Zhu, Shanhong,Zhang, Shengtao,He, Qiao,&Li, Weihua.(2014).Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium.CORROSION SCIENCE,87,366-375. |
| MLA | Guo, Lei,et al."Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium".CORROSION SCIENCE 87(2014):366-375. |
入库方式： OAI收割
来源：海洋研究所
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