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Computational simulation, surface characterization, adsorption studies and electrochemical investigation on the interaction of guar gum with mild steel in HCl environment
Results in Chemistry ( IF 2.5 ) Pub Date : 2020-06-05 , DOI: 10.1016/j.rechem.2020.100054
K.O. Shamsheera , R. Prasad Anupama , Joseph Abraham

Guar Gum (GG), a water-soluble hetero polysaccharide is used for the interaction study on mild steel (MS) in 0.5 N HCl by weight loss, electrochemical methods, surface monitoring studies, and DFT and MC based quantum chemical calculations. 200 to 800 ppm of the inhibitor was introduced to the medium at 303 to 323 K. The maximum inhibition efficiency (IE) was obtained for 800 ppm of GG. The surface monitoring including FTIR, XPS, FESEM, and AFM studies reveal that GG effectively forms an adsorbed inhibitive layer on the MS surface by substituting pre-adsorbed water molecules and adsorption phenomenon follows the Langmuir model. The computational correlations (DFT and Monte Carlo simulations) justify the experimental observations. Thermodynamic adsorption parameters confirmed that the GG is adsorbed by spontaneous mixed physisorption and chemisorption with tending to physisorption process.



中文翻译:

盐酸环境中瓜尔胶与低碳钢相互作用的计算模拟,表面表征,吸附研究和电化学研究

瓜尔胶(GG)是一种水溶性杂多糖,通过重量损失,电化学方法,表面监测研究以及基于DFT和MC的量子化学计算,用于0.5 N HCl中低碳钢(MS)的相互作用研究。在303至323 K下将200至800 ppm的抑制剂引入培养基。对于800 ppm的GG,可获得最大抑制效率(IE)。包括FTIR,XPS,FESEM和AFM研究在内的表面监测表明,GG通过取代预先吸附的水分子有效地在MS表面上形成了吸附抑制层,并且吸附现象遵循Langmuir模型。计算相关性(DFT和蒙特卡洛模拟)证明了实验观察的正确性。

更新日期:2020-06-05
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