Abstract Corrosion inhibition of carbon steel in hydrochloric acid solution was inspected using newly Benzylidene-aniline derivatives namely: (E)-N(2-Chlorobenzylidene)-2-Fluorobenzenamine (NCF) and (E)-N(2-Chlorobenzylidene)-3-Chloro-2-Methylbenzenamine (NCCM), by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The experimental results showed that both NCF and NCCM are good inhibitors for carbon steel in 1 M HCl. The inhibition efficiency increases with inhibitors concentration rise, reaching a value up to 89.72% at 10−3 M for the inhibitor NCF. Electrochemical impedance data show a frequency distribution of the capacitance, simulated as constant phase element (CPE). Polarization curves study revealed that both inhibitors are mixed type. The adsorption on the carbon steel surface follows Langmuir isotherm model with negative values of Δ G ads 0 . Thermodynamics data for the adsorption process are calculated and discussed. The effect of molecular structure on inhibition efficiency was investigated by quantum chemical calculations using density function theory (DFT). Furthermore, Monte Carlo simulation technique incorporating molecular mechanics and molecular dynamic was applied to search for the best configurationally space for (NCCM or NCF)/100H2O/α-Fe2O3 (1 1 1) systems. The results indicate that the adsorption energy of NCF was greater than NCCM which is in accordance with the experimentally determined inhibition efficiency.

中文翻译：

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了解新的亚苄基苯胺衍生物作为碳钢在盐酸溶液中的腐蚀抑制剂的吸附：实验、DFT 和分子动力学模拟研究

摘要 用新的亚苄基苯胺衍生物即(E)-N(2-氯苯亚甲基)-2-氟苯胺(NCF)和(E)-N(2-氯苯亚甲基)-3检测了碳钢在盐酸溶液中的缓蚀作用。 -Chloro-2-Methylbenzenamine (NCCM)，通过动电位极化和电化学阻抗谱 (EIS) 技术。实验结果表明，NCF 和 NCCM 都是碳钢在 1 M HCl 中的良好抑制剂。抑制效率随着抑制剂浓度的增加而增加，抑制剂NCF在10-3 M时达到89.72%。电化学阻抗数据显示电容的频率分布，模拟为恒定相位元件 (CPE)。极化曲线研究表明两种抑制剂都是混合型的。碳钢表面的吸附遵循朗缪尔等温线模型，Δ G ads 0 为负值。计算和讨论了吸附过程的热力学数据。使用密度函数理论（DFT）通过量子化学计算研究了分子结构对抑制效率的影响。此外，结合分子力学和分子动力学的蒙特卡罗模拟技术被应用于寻找（NCCM 或 NCF）/100H2O/α-Fe2O3 (1 1 1) 系统的最佳构型空间。结果表明，NCF 的吸附能大于 NCCM，这与实验确定的抑制效率一致。使用密度函数理论（DFT）通过量子化学计算研究了分子结构对抑制效率的影响。此外，结合分子力学和分子动力学的蒙特卡罗模拟技术被应用于寻找（NCCM 或 NCF）/100H2O/α-Fe2O3 (1 1 1) 系统的最佳构型空间。结果表明，NCF 的吸附能大于 NCCM，这与实验确定的抑制效率一致。使用密度函数理论（DFT）通过量子化学计算研究了分子结构对抑制效率的影响。此外，结合分子力学和分子动力学的蒙特卡罗模拟技术被应用于寻找（NCCM 或 NCF）/100H2O/α-Fe2O3 (1 1 1) 系统的最佳构型空间。结果表明，NCF 的吸附能大于 NCCM，这与实验确定的抑制效率一致。