物理化学学报 >> 2015, Vol. 31 >> Issue (12): 2294-2302.doi: 10.3866/PKU.WHXB201510161

理论与计算化学 上一篇    下一篇

环糊精包合有机磷酸作为缓蚀剂的理论研究

王太杨1,邹长军1,*(),李代禧2,陈正隆3,刘圆1,李小可1,李明1   

  1. 1 西南石油大学化学化工学院,成都610500
    2 上海理工大学食品科学与工程研究所,上海200093
    3 台湾高雄国立中山大学化学系,台湾80424
  • 收稿日期:2015-08-19 发布日期:2015-12-04
  • 通讯作者: 邹长军 E-mail:changjunzou@126.com
  • 基金资助:
    国家自然科学基金(21576225)

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)

摘要:

采用分子模拟对三种有机磷酸(5-单磷酸腺苷(A)、羟基乙叉二磷酸(B)、2-磷酸基-1, 2, 4-三羧酸丁烷(C))及其与阳离子改性的β-环糊精(HPTEA-β-CD)形成的包合物作为缓蚀剂进行了理论研究,并通过失重法进行了实验验证.量子化学的计算结果表明,三种有机磷酸分子的反应活性主要集中在N、O、P等原子上,其中C分子的反应活性更强.同时采用分子动力学模拟HPTEA-β-CD包合A、B、C分子作为缓蚀剂在Fe(001)表面上的平衡吸附,结果表明C-HPTEA-β-CD的缓蚀效率最强.通过失重法分析,三种缓蚀剂对q235碳钢均有良好的缓蚀性,其中C-HPTEA-β-CD的缓蚀效率最高,达到了91.50%,实验结果与理论计算的分析一致.

关键词: 有机磷酸, 环糊精, 量子化学, 分子动力学模拟, 失重法, 缓蚀剂

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