Journal
CORROSION SCIENCE
Volume 83, Issue -, Pages 261-271Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.corsci.2014.02.023
Keywords
Acid solution; Iron; Modelling studies; Acid inhibition
Funding
- Chinese National Natural Science Foundation [21373025, 20903010, 21243008, 50904061, 21003090]
- Beijing Municipal Natural Science Foundation [2132035]
- Beijing Higher Education Yong Elite Teacher Project [YETP1226]
- Excellent young scholars Research Fund of Beijing Institute of Technology [2012YG0202]
- Opening Project of State Key Laboratory of Explosion Science of Technology (Beijing Institute of Technology) [2DkT10-01a, ZDKT12-03]
- Beijing Youth talent cultivation plans [CITTCD201404161]
- Beijing Young Key Talents Culture Program [PHR201008076]
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The inhibition performance of nineteen amino acids was studied by theoretical methods. The affection of acidic solution and protonation of inhibitor were considered in molecular dynamics simulation and the results indicated that the protonated amino-group was not adsorbed on Fe (1 1 0) surface. Additionally, a nonlinear quantitative structure-activity relationship (QSAR) model was built by the support vector machine. The correlation coefficient was 0.97 and the root mean square error, the differences between predicted and experimental inhibition efficiencies (%), was 1.48. Furthermore, five new amino acids were theoretically designed and their inhibition efficiencies were predicted by the built QSAR model. (C) 2014 Elsevier Ltd. All rights reserved.
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