Citation: WANG Tai-Yang, ZOU Chang-Jun, LI Dai-Xi, CHEN Zheng-Long, LIU Yuan, LI Xiao-Ke, LI Ming. Theoretical Investigation on Cyclodextrin Inclusion Complexes with Organic Phosphoric Acid as Corrosion Inhibitor[J]. Acta Physico-Chimica Sinica, ;2015, 31(12): 2294-2302. doi: 10.3866/PKU.WHXB201510161 shu

Theoretical Investigation on Cyclodextrin Inclusion Complexes with Organic Phosphoric Acid as Corrosion Inhibitor

1.
1 College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, P. R. China;
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2 Institute of Food Science and Engineering, University of Shanghai for Science and Technology, Shanghai 200093, P. R. China;
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3 Department of Chemistry, National Sun Yat-Sen University Kaohsiung, Taiwan 80424, P. R. China

Corresponding author: ZOU Chang-Jun,
Received Date: 19 August 2015
Available Online: 15 October 2015
Fund Project: 国家自然科学基金(21576225)资助项目 (21576225)

The adsorption properties of amino methylene phosphonic acid (A), hydroxyethylenediphosphonic acid (B), sodium phosphonobutanetricarboxylic acid (C) and their inclusions with cationic modified betacyclodextrin (HPTEA-β-CD) for mild steel are evaluated by a combination of quantum chemistry and molecular dynamics simulations. The theoretical conclusions are experimentally verified by the weight loss method. The theoretical results indicate that reaction activity sites of A, B, and C are mainly concentrated at the N, O, P atoms, and the C molecule exhibited the highest reaction activity. Molecular dynamics method presents the equilibrium adsorption behavior of three HPTEA-β-CD inclusion complexes with molecules A, B, and C on an Fe(001) surface, and molecular C-HPTEA-β-CD exhibits the best inhibition performance, according to the adsorption energy. Experimental results of the weight loss show that the three inhibitors exert an excellent corrosion inhibition performance to q²35 steel, and C-HPTEA-β-CD exhibits the highest corrosion efficiency of 91.50%, which is in good accordance with theoretical results.
- Organic phosphoric acid,
- Cyclodextrin,
- Quantum chemistry,
- Molecular dynamics simulation,
- Weight loss method,
- Corrosion inhibitor
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