%0 Journal Article
%T MolecularStructureofPhenylthioureaasaCorrosionInhibitorforMildSteelinHydrochloricAcid
%A Anees
%A A.
%A Khadom
%A Anees
%A A.
%A Khadom
%J 腐蚀科学与防护技术
%P 457-462
%D 2011
%X Theapplicationofstatisticalanalysisandquantumchemicalmodelsonthecorrosioninhibitionofmildsteelinhydrochloricacidinpresenceofphenylthiourea(PTU)ascorrosioninhibitorhavebeeninvestigated.Twomathematicalmodelswereused,secondorderpolynomialmodelandArrheniustypeequationmodel.STATISTICAsoftwarebasedonLevenberg-MarquardtestimationmethodwasusedtoevaluatethecoefficientsoftwoModels.Itfollowsthatthetwomodelsweresuitabletorepresentthecorrosionratedataatdifferentconditions.Thecorrelationcoefficientofsecondorderpolynomialmodelwas0.973,whilefortheArrheniustypemodelwas0.919.ThestructureofinhibitorwasoptimizedbyArgusLab4.0.1package.Thequantumchemicalparameters(EHOMO,ELUMO,ΔE,anddipolemomentμ)wereestimatedbyPM3-SCFmethod.
%K quantum
%K chemical
%K corrosion
%K inhibition
%K hydrochloric
%K acid
%K carbon
%K steel
%U http://www.cspt.org.cn/CN/abstract/abstract20042.shtml