环糊精包合有机磷酸作为缓蚀剂的理论研究

doi:10.3866/PKU.WHXB201510161

Abstract

Abstract:

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.

Key words: Organic phosphoric acid, Cyclodextrin, Quantum chemistry, Molecular dynamics simulation, Weight loss method, Corrosion inhibitor

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

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

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