季铵盐缓蚀剂的分子模拟与理论实验误差分析  

Molecular simulation and theoretical experiment error analysis of quaternary ammonium salt corrosion inhibitors

作　　者：韩曈 郭继香[1] 赵清 张宇 HAN Tong;GUO Ji-xiang;ZHAO Qing;ZHANG Yu(The Unconventional Petroleum Research Institute,China University of Petroleum(Beijing),Beijing 102249,China;College of Science,China University of Petroleum(Beijing),Beijing 102249,China;CNOOC Tianjin Chemical Research and Design Institute Co.,Ltd.,Tianjin 300450,China)

机构地区：[1]中国石油大学(北京)非常规油气科学技术研究院,北京102249 [2]中国石油大学(北京)理学院,北京102249 [3]中海油天津化工研究设计院有限公司,天津300450

出　　处：《应用化工》2022年第6期1559-1565,1569,共8页Applied Chemical Industry

基　　金：国家自然基金面上项目(52174047)。

摘　　要：基于分子模拟计算,设计了3种季铵盐缓蚀剂分子。结果表明,3种季铵盐都具备缓蚀性能。根据分子模拟计算结果制备了3种缓蚀剂SDH-1、SDH-2和SDH-3。使用电化学测试和静态失重法评价了合成产物在30℃、1 mol/L盐酸中对P110钢腐蚀的抑制效果。结果表明,SDH-3的缓蚀效果最好,缓蚀率达到92.71%;SDH-1也能起到较好防护效果,缓蚀率达到90.33%;SDH-2效果并不理想,缓蚀率仅为75.64%。在此基础上,针对理论计算与实验现象存在误差这一问题进行了研究。结果表明:(1)缓蚀剂水相体系稳定性导致SDH-2效果低于理论预期;(2)SDH-3在强酸条件下的质子化作用显著提升了缓蚀剂作用效果。Based on molecular simulation calculation,three kinds of quaternary ammonium salt corrosion inhibitor molecules are designed.The results show that all three quaternary ammonium salts have corrosion inhibition performance.Three corrosion inhibitors SDH-1,SDH-2 and SDH-3 are prepared according to the results of molecular simulation.The corrosion inhibition effect of the synthesized products on P110 steel in 30℃,1 mol/L hydrochloric acid is evaluated by electrochemical test and static weight loss method:The results show that SDH-3 has the best corrosion inhibition effect,the corrosion efficiency reached 92.71%;SDH-1 can also play a better protective effect,the inhibition efficiency reaches 90.33%;the effect of SDH-2 is not ideal,the inhibition efficiency is only 75.64%.On this basis,the problem of errors in theoretical calculations and experimental phenomena is studied,and following conclusions are drawn:(1)the stability of the aqueous system of the corrosion inhibitor caused the effect of SDH-2 to be lower than the theoretical expectation;(2)SDH-3 protonation under strong acid conditions significantly enhances the effect of corrosion inhibitors.

关 键 词：缓蚀剂 分子模拟 稳定性分析 质子化作用 

分 类 号：TQ317[化学工程—高聚物工业] TE39[石油与天然气工程—油气田开发工程]