Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

W Durnie; Roland De Marco; B Kinsella; A Jefferson; B Pejcic

doi:10.1149/1.1823991

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Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

Journal article

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Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship

W Durnie, Roland De Marco, B Kinsella, A Jefferson and B Pejcic

Journal of the Electrochemical Society, Vol.152(1), pp.B1-B11

2005

DOI: https://doi.org/10.1149/1.1823991

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Abstract

Macromolecular and Materials Chemistry

carbon steel

carbon compounds

corrosion inhibitors

adsorption

chemisorption

surface chemistry

corrosion

chemical equilibrium

electrolytes

enthalpy

entropy

regression analysis

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., H, G, and S), 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. ©2004 The Electrochemical Society. All rights reserved

Details

Title: Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship
Authors: W Durnie (Author) - Curtin University of Technology
Roland De Marco (Author) - Curtin University of Technology
B Kinsella (Author) - Curtin University of Technology
A Jefferson (Author) - Curtin University of Technology
B Pejcic (Author) - Curtin University of Technology
Publication details: Journal of the Electrochemical Society, Vol.152(1), pp.B1-B11
Publisher: Electrochemical Society, Inc.
Date published: 2005
DOI: 10.1149/1.1823991
ISSN: 0013-4651
Organisation Unit: University of the Sunshine Coast, Queensland; Office of the Deputy Vice-Chancellor (Research and Innovation)
Language: English
Record Identifier: 99449883202621
Output Type: Journal article

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Collaboration types: International collaboration
Web Of Science research areas: Electrochemistry; Materials Science, Coatings & Films