【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.更多还原

【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 of91.50%,which is in good accordance with theoretical results.更多还原