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| MOLECULAR DYNAMICS SIMULATION OF CORROSION INHIBITING MECHANISM OF IRON BY FIVE KINDS OF AMINO ACIDS |
| SHI Wenyan1,2, XIA Yuan1, LEI Wu2, XIA Mingzhu2, WANG Fengyun2, ZHANG Qiping3, ZHANG Yuehua3 |
1. Chemical and Biological Engineering College, Yancheng Institute of Technology, Yancheng Jiangsu 224051
2. Institute of Industrial Chemistry, Nanjing University of Science & Technology, Nanjing Jiangsu 210094
3. College of Chemistry and Chemical Engineering, Nantong University, Nantong Jiangsu 226007 |
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Abstract The interactions between five kinds of amino acid corrosion inhibitors, i.e. glycin、leucine、aspartic acid、arginine and methionine and (100), (110), (111) crystal surfaces of Fe have been simulated by molecular dynamics. The results show that the orders of binding energy for five kinds of amino acids with three Fe crystal surfaces are as follows: glycing(r) of all systems indicates that binding energies are mainly provided by coulomb interaction energy and Van der Waals energy. Coordination bonds are formed between the metal iron atoms and the nitrogen、oxygen and sulfur atoms in amino acids. The configurations of amino acids have been deformed during their combining with Fe crystal surfaces, but the deformation energies of amino acids are far less than respective nonbonding energies.
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Received: 22 March 2011
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Corresponding Authors:
WANG Fengyun
E-mail: wangfywater@yahoo.com.cn
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