QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel

Abstract

Inibidores de corrosão são largamente utilizados na prevenção de corrosão em operações de estimulação em poços de petróleo. Investigações teóricas e experimentais detalhadas de vinte e três compostos incluindo aminas, derivados de tiouréia e álcoois acetilênicos foram realizadas para estimar a sua eficiência na inibição de corrosão do aço 22% Cr (de estrutura austenítico-ferrítica; duplex) em soluções de ácido clorídrico (15% m/v). Os dados obtidos foram interpretados teoricamente com respeito à análise de regressão (OLS), análise de componentes principais (PCA), predição e análise de regressão parcial (PLS) empregando descritores quânticos e baseados na contribuição de grupos. Em nosso estudo vemos vantagem no uso da função de adsorção de Langmuir isoestérica em peso (WILA), ln(θM/(1-θ)) or ln(K ads ). Excelentes correlações foram obtidas para a maioria dos modelos e algumas equações, resultados, curvas de calibração e validação estão descritas no texto. O resultado do presente trabalho representa um esforço preliminar no sentido de prover um eficiente método para a estimativa da eficiência da inibição de corrosão, de inibidores arbitrários em vários metais, ligas e tipos de aço.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(θM/(1-θ)) or lnK ads . 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.

Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium

“…The concept of QSAR/QSPR is to transform searches for compounds with desired properties using chemical intuition and experience into mathematically quantified and computed form. Once a correlation between structure and activity/property is found, any number of compounds, including those not yet synthesized, can readily be screened on the computer [ 45 , 46 ].…”

Inhibition of Aluminium Corrosion in 1M HCl by Pyridoxine Hydrochloride: Thermodynamic and Quantum Chemical Studies

“…From 318K to 323K, the parameter b is practically constant and shows that the adsorption of pyridoxine hydrochloride occurs chemically can conclude that the molecule studied adsorbs on aluminum according to two adsorption modes: physisorption and chemisorption with predominance of physisorption. Finally, we note that physisorption is carried out at relatively low temperatures, contrary to chemisorption, which is The activation energy of the aluminium dissolution reaction can be determined by the (27) Where W is the corrosion rate in the presence of the apparent activation energy of the corrosion process, R the universal gas constant, A is the frequency factor, is the absolute temperature. Fig.…”

“…In addition, quantitative structur relationship (QSPR) method is used to correlate the experimental inhibition efficiency with the inhibition properties of the molecule st 1M hydrochloric acid solution. According to some authors [24][25][26][27], QSPR concept can be used to relate the inhibition efficiency of most organic inhibitors to their structural parameters.…”

A Comparative Study of the Inhibitory Effect of Gum Exudates from Khaya senegalensis and Albizia ferruginea on the Corrosion of Mild Steel in Hydrochloric Acid Medium

“…The effects of these on the safe, reliable, and efficient operation of equipment or structures sometimes are often more serious than simple loss of a mass of a metal [2][3][4]. Several methods have been investigated and implemented to reduce the corrosion process and extend the lifetime of the metals/structures including painting, electroplating, coating, and cathodic protection [5][6][7][8][9].…”