BMIMHSO4离子液体腐蚀性的试验与分子模拟研究-化工学报.PDF

DOI:10.11949/j.issn.0438‐1157 研究论文   [BMIM]HSO4 离子液体腐蚀性的实验与分子模拟研究 张晋玮成洪业陈立芳漆志文 (华东理工大学化学工程联合国家重点实验室，上海 200237) 摘要：基于失重法和分子模拟方法，研究了 1-丁基-3- 甲基咪唑硫酸氢盐（[BMIM]HSO ）的腐蚀性和离子液体 4 分子与金属表面的相互作用。实验结果表明[BMIM]HSO4 对 304 不锈钢具有腐蚀性，且在水溶液中腐蚀性显著 增强。基于量子化学方法计算了[BMIM]HSO 分子的 HOMO 和 LUMO 分布、Fukui 指数及分子内部特征参数， 4 计算结果表明[BMIM]HSO4 在 Fe 金属表面吸附的位置主要集中在阴离子硫酸氢根和阳离子咪唑环上，可分别形 成配位键和反馈键，在水溶液中[BMIM]HSO4 分子与金属表面的相互作用变弱。分子动力学模拟揭示了在不同 的环境中[BMIM]HSO4 分子在 Fe 金属表面的吸附过程和吸附能。量子化学计算和分子动力学模拟结果一致，从 理论上解释了在水溶液中[BMIM]HSO4 腐蚀性增强的原因。 关键词：离子液体；腐蚀；失重法；分子模拟；量子化学计算；分子动力学模拟 中图分类号：TG 174 文献标志码：A 文章编号：0438-1157 （2017 ）00-0000-00 Experimental and molecular simulationstudy of corrosion of steel in [BMIM]HSO4ionic liquid ZHANG Jinwei, CHENG Hongye, CHEN Lifang, QI Zhiwen (State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237,China) Abstract: The corrosion behaviors of steel in [BMIM]HSO4 ionic liquid(IL) were investigated by immersion tests and molecular simulation.The corrosion rates of stainless steel 304 in IL were determined by weight loss measurement, and the result indicates thatthe presence of H2O greatly enhances the corrosivity of IL. The distribution of HOMO and LUMO, Fukui indices and quantum chemical parameters on IL molecule werecalculated. The results show that the imidazolium ring and hydrogen sulfate play the most important role in theinteraction between IL and metal surface. The quantum chemical paramet