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Material Sciences 2023
苯并咪唑类缓蚀剂缓蚀性能的理论研究
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Abstract:
本论文以量子化学计算和分子动力学模拟相结合的方法，在微观层面上研究了2-苯胺-苯并咪唑(BZA)和2-甲苯-苯并咪唑(BZT)分子的结构特征以及水溶液环境下在Fe表面的吸附行为研究。根据密度泛函理论计算出分子的HOMO、LUMO值，偶极矩(μ)、硬度(η)、软度(S)指数，确定活性位点大致均匀分布在全部原子上，且BZA的能量值大于BZT的能量值，说明氨基的增加提高了分子的活性。通过模拟缓蚀剂分子在NVT系统和COMPASS力场下在铁表面的吸附过程，从平衡构型、水分子迁移情况、相互作用能等方面进行探究，结果表明两分子可以在铁表面形成稳定的保护膜，且含有氨基基团的BZA的缓蚀效果更好。
This paper studies the structural characteristics of 2-anidine-benzimidazole (BZA) and 2-toluene- benzimidazole (BZT) molecules and the adsorption behavior on the Fe surface in aqueous solution at the microscopic level by combining quantum chemical calculation and molecular dynamics simulation. The HOMO, LUMO values, dipole moment (μ), hardness (η) and softness (S) index are calculated according to density functional theory, and the active site is roughly evenly distributed on all atoms, and the energy value of BZA is greater than that of BZT, indicating that the increase of amino group improves the activity of the molecule. By simulating the adsorption process of inhibitor molecules on the iron surface under NVT system and COMPASS force field, from the equilibrium configuration, water molecule migration and inter-action energy, the results show that two molecules can form a stable protective film on the iron sur-face, and the BZA containing amino group has better corrosion inhibition effect.
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