Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure-Activity Relationship Analysis Using the Support Vector Machine (SVM) Method
文献类型：期刊论文
| 作者 | Hu, Haixiang1; Du, Lei2; Li, Xiaochun1; Zhao, Hongxia3; Zhang, Xiuhui3; Shi, Shumin4; Li, Hanlai5; Tang, Xiaoyong2; Yang, Jing2 |
| 刊名 | INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
 |
| 出版日期 | 2013 |
| 卷号 | 8期号:9页码:11228-11247 |
| 关键词 | imidazoline molecules weight-loss method DFT molecular dynamics simulation QSAR |
| ISSN号 | 1452-3981 |
| 英文摘要 | The inhibition performance of nine imidazoline molecules against the corrosion of steel in 15 wt.% HCl and 3 wt.% HF solution was studied by weight-loss method, quantum chemical calculation, molecular dynamics simulation and the quantitative structure-activity relationship (QSAR) analysis. The quantum chemical calculation involved in local reactivity suggested that the nitrogen atoms in the imidazole ring and carbon atoms in hydrophilic group were the possible active sites to be adsorbed on iron surface. The acid solution was taken into consideration in molecular dynamics simulation and the results indicated that the order of the binding energies agrees well with that of the inhibition efficiencies. The QSAR model was built by the support vector machine (SVM) approach to correlate between the inhibition efficiencies of the imidazoline molecules and their quantum chemical parameters as well as the binding energies. The QSAR model shows good performance since the value of correlation coefficient R-2 was reasonably high. What's more, eight new imidazoline molecules were theoretically designed and their inhibition efficiencies were predicted by the established QSAR model. |
| WOS研究方向 | Electrochemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000326501300025 |
| 出版者 | ESG |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/3499]  |
| 专题 | 岩土力学所知识全产出_期刊论文 国家重点实验室知识产出_期刊论文 |
| 作者单位 | 1.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn ; 2.China Petr Engn Southwest Co; 3.Beijing Inst Technol, Sch Chem, Key Lab Cluster Sci, Minist Educ China ; 4.Beijing Inst Technol, Sch Comp Sci & Technol ; 5.Capital Normal Univ, Dept Chem |
| 推荐引用方式 GB/T 7714 | Hu, Haixiang,Du, Lei,Li, Xiaochun,et al. Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure-Activity Relationship Analysis Using the Support Vector Machine (SVM) Method[J]. INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE,2013,8(9):11228-11247. |
| APA | Hu, Haixiang.,Du, Lei.,Li, Xiaochun.,Zhao, Hongxia.,Zhang, Xiuhui.,...&Yang, Jing.(2013).Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure-Activity Relationship Analysis Using the Support Vector Machine (SVM) Method.INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE,8(9),11228-11247. |
| MLA | Hu, Haixiang,et al."Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure-Activity Relationship Analysis Using the Support Vector Machine (SVM) Method".INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE 8.9(2013):11228-11247. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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