Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (12): 2294-2302.doi: 10.3866/PKU.WHXB201510161

• THEORETICALAND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

Tai-Yang. WANG1,Chang-Jun. ZOU1,*(),Dai-Xi. LI2,Zheng-Long. CHEN3,Yuan. LIU1,Xiao-Ke. LI1,Ming. LI1   

  1. 1 College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, P. R. China
    2 Institute of Food Science and Engineering, University of Shanghai for Science and Technology, Shanghai 200093, P. R. China
    3 Department of Chemistry, National Sun Yat-Sen University Kaohsiung, Taiwan 80424, P. R. China
  • Received:2015-08-19 Published:2015-12-04
  • Contact: Chang-Jun. ZOU E-mail:changjunzou@126.com
  • Supported by:
    the National Natural Science Foundation of China(21576225)

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

MSC2000: 

  • O641