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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]HSO4)的腐蚀性和离子液体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]HSO4分子的HOMO和LUMO分布、Fukui指数及分子内部特征参数,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。
The corrosion of 1-butyl-3-methylimidazolium bisulfate ([BMIM] HSO4) and the interaction between ionic liquid molecules and metal surfaces were studied based on weight loss method and molecular simulation method. The experimental results show that [BMIM] HSO4 is corrosive to 304 stainless steel and its corrosiveness is significantly enhanced in aqueous solution. The HOMO and LUMO distributions, the Fukui index and the internal molecular parameters of [BMIM] HSO4 were calculated based on quantum chemistry. The results show that the adsorption sites of [BMIM] HSO4 on the Fe metal surface are mainly concentrated on the anionic bisulfate and cationic imidazole rings , Respectively, can form coordinate bond and feedback bond respectively, the interaction between [BMIM] HSO4 molecule and metal surface is weakened in aqueous solution. Molecular dynamics simulations revealed the adsorption process and adsorption energy of [BMIM] HSO4 molecules on the Fe metal surface in different environments. Quantum chemical calculation and molecular dynamics simulation results are consistent, which theoretically explains the reason why [BMIM] HSO4 is corrosive in aqueous solution.