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MolecularStructureofPhenylthioureaasaCorrosionInhibitorforMildSteelinHydrochloricAcid

, PP. 457-462

Keywords: quantum,chemical,corrosion,inhibition,hydrochloric,acid,carbon,steel

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Abstract:

Theapplicationofstatisticalanalysisandquantumchemicalmodelsonthecorrosioninhibitionofmildsteelinhydrochloricacidinpresenceofphenylthiourea(PTU)ascorrosioninhibitorhavebeeninvestigated.Twomathematicalmodelswereused,secondorderpolynomialmodelandArrheniustypeequationmodel.STATISTICAsoftwarebasedonLevenberg-MarquardtestimationmethodwasusedtoevaluatethecoefficientsoftwoModels.Itfollowsthatthetwomodelsweresuitabletorepresentthecorrosionratedataatdifferentconditions.Thecorrelationcoefficientofsecondorderpolynomialmodelwas0.973,whilefortheArrheniustypemodelwas0.919.ThestructureofinhibitorwasoptimizedbyArgusLab4.0.1package.Thequantumchemicalparameters(EHOMO,ELUMO,ΔE,anddipolemomentμ)wereestimatedbyPM3-SCFmethod.

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