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dc.contributor.authorDurnie, William
dc.contributor.authorDe Marco, Roland
dc.contributor.authorKinsella, Brian
dc.contributor.authorJefferson, Alan
dc.contributor.authorPejcic, Bobby
dc.identifier.citationDurnie, William and De Marco, Roland and Kinsella, Brian and Jefferson, Alan and Pejcic, Bobby. 2005. Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship. Journal of the Electrochemical Society 152: B1-B11.

This paper presents a fundamental study of the influence of various chemical inhibitors on the corrosion rate of mild steel in brine electrolyte under carbon dioxide conditions. The corrosion inhibitors were fitted to a Temkin adsorption isotherm, and various fundamental constants of adsorption ~i.e., adsorption equilibrium constants and molecular interaction constants! have been obtained. The inhibitor adsorption mechanism has been discussed in terms of thermodynamics ~i.e., DH, DG, and DS), and this revealed that some compounds chemisorb onto the steel electrode. In addition, molecular modeling was undertaken using PCSSPARTAN Plus and HyperChem Professional, and the various molecular parameters have been correlated with the thermodynamic adsorption properties of the inhibitors. Three-parameter and four-parameter fits for both negative and positive models are discussed. Multiple linear regression was performed on various combinations of molecular descriptors to describe the enthalpies and entropies of adsorption. Similarly, principal component analysis ~PCA! was employed to corroborate the scientifically based selection of molecular descriptors used in the multivariate regression models.

dc.publisherThe Electrochemical Society, Inc
dc.titlePredicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship
dc.typeJournal Article
dcterms.source.titleJournal of the Electrochemical Society

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curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science

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