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首页> 外文期刊>Journal of the Brazilian Chemical Society >QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel
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QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel

机译：22％Cr不锈钢上盐酸腐蚀抑制剂的QSPR预测分析

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Corrosion inhibitors have been widely used to prevent corrosion on stimulation operations on petroleum wells. Detailed experimental and theoretical investigation of twenty three different compounds including amines, thiourea derivatives, and acetylenic alcohols were carried out to estimate their inhibition corrosion efficiency on 22% Cr stainless steel (austenitic-ferritic, duplex) in hydrochloric acid (15% m/v) solutions. The obtained data were theoretically interpreted with respect to prediction, regression analysis (OLS), principal analysis component (PCA) and partial regression analysis (PLS) employing quantum and group contribution descriptors. In our study we found advantage in the use of the weight isoesteric Langmuir adsorption function (WILA), ln(thetaM/(1-theta)) or lnKads. Excellent correlations were obtained for most models and few equations, results, calibration and validation plots were discussed in the text. The content of the present work represents a first step toward an efficient estimation of the inhibition corrosion efficiency (ICE) of arbitrary inhibitors towards several metals, alloys and steel types.
机译：腐蚀抑制剂已被广泛用于防止石油井增产作业中的腐蚀。对23种不同的化合物（包括胺，硫脲衍生物和炔醇）进行了详细的实验和理论研究，以评估其在22％Cr不锈钢（奥氏体-铁素体，双相）在盐酸（15％m / v）中的缓蚀效率。 ）解决方案。从理论上解释了使用量子和基团贡献描述符对预测，回归分析（OLS），主分析组件（PCA）和部分回归分析（PLS）所获得的数据。在我们的研究中，我们发现使用重等位Langmuir吸附功能（WILA），ln（thetaM /（1-theta））或lnKads具有优势。对于大多数模型，都获得了极好的相关性，并且在文中讨论了一些方程，结果，校准和验证图。本工作的内容是朝着有效估计任意抑制剂对几种金属，合金和钢类型的缓蚀效率（ICE）迈出的第一步。

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