Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship
MetadataShow full item record
open access to the full text of this document is available fromm http://www.ecsdl.org/JES/
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.
Showing items related by title, author, creator and subject.
Rojas González, Yenny V. (2011)The aim of this thesis is to investigate the formation process of tetrahydrofuran (THF) hydrates and natural gas hydrates, and the effect of kinetic hydrate inhibitors (KHIs) on the formation and growth of these hydrates. ...
Yao, X.; Pailleret, A.; Kinsella, Brian; Nesic, S. (2011)An atomic force microscopy (AFM) study is presented to investigate the adsorption on mica and gold of a corrosion inhibitor tall oil fatty acid (TOFA) imidazolium chloride in aqueous solution. The formation of a continuous ...
Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics SimulationsSakkiah, Sugunadevi; Arooj, Mahreen; Rajesh Kumar, Manian; Hyun Eom, Soo; Woo Lee, Keun (2013)The ability to identify the site of a protein that can bind with high affinity to small, drug-like compounds has been an important goal in drug design. Sirtuin 2 (SIRT2), histone deacetylase protein family, plays a central ...