利用分子动力学研究氯离子在不同缓蚀剂膜中的扩散行为..doc

CuO与含Cl- 缓蚀剂膜的分子动力学行为 胡军1，郑茂盛1，2，余历军1，2，马晓迅1, * 1) 西北大学化工学院，陕西西安 710069 2）西北大学载能技术与应用研究所, 西安 710069 摘 要 以含氯离子的BTA、MBT和TTA三种缓蚀剂层与 CuO（-1 0 0）面为研究对象，采用分子动力学的方法，研究了层间的相互作用能、氯离子的扩散和缓蚀剂膜的自扩散等性质，揭示了氯离子在不同缓蚀剂膜中扩散的微观机理和动力学行为。研究结果表明：BTA、TTA与MBT的缓蚀机理是不一样的，BTA和TTA主要是靠直接化学吸附达到缓蚀目的；MBT则是通过间接的化学吸附达到缓蚀目的。Cl-在BTA、MBT和TTA中的扩散系数分别为：1.634×10-5 cm2/s、 1.656×10-5 cm2/s和1.627×10-5 cm2/s，扩散速率都比较低，所以这三种缓蚀剂都可以有效地阻止Cl-在缓蚀剂膜中扩散。另外BAT膜内的孔洞的连通性最差，膜结构最稳定。 关键词 分子动力学 缓蚀剂 氯离子 交互作用 中图法分类号 O641 文献标识码 A 文章编号 0412—1961(200×)×—××—× Molecular dynamics study of CuO and corrosion inhibitor film with Cl- HU Jun1, ZHENG Maosheng1,2, YU Lijun1,2, MA Xiaoxun1,* Chemical Engineering School, Northwest University, Xi’an 710069, China; Energy Technology and Applied Institute of Northwest University, Xi’an 710069, China; Correspondent： MA Xiaoxun, professor, Tel:029- , E-mail: Supported by National Natural Science Foundation of China (No. and Specialized Research Fund for the Doctoral Program of Higher Education (No. 20136101120009) Manuscript received 2014—01—0，in revised form 200*—**—** ABSTRACT The high concentration of Cl- in seawater causes serious corrosion of copper, which has brought enormous economic losses and many potential safety problems to the utilization of marine industry. In order to reveal the microscopic mechanism and kinetics process of chloride ions in different corrosion inhibition films, the diffusion of Cl- in BTA、MBT and TTA and interaction between CuO(-1 0 0) and the three corrosion inhibition films were researched by using molecular dynamics simulation. The research indicated that corrosion inhibition mechanisms of BTA, TTA and MBT are not the same. The inhibition of BTA and TTA are mainly due to direct chemical adsorption. However, the inhibition of MBT is mainly due to indirect chemical adsorption. The diffusion coefficient of Cl- in BTA、MBT和TTA are 1.634×10-5 cm2/s, 1.656×10-5 cm2/s and 1.627×10-5 cm2/s, respectively. All of them are relatively low, so the th