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Molecular modeling of corrosion processes: development and engineering applications

Molecular Modelling of Corrosion Process applies an atomistic/molecular modelling approach to the study of corrosion of metals. By developing physically grounded models for the fundamental processes that underlie corrosion phenomena, atomistic and molecular modelling offers opportunities for marking significant improvements in predicting and preventing the harmful effects that can be caused by corrosion. Various recent examples of applications of molecular modelling to corrosion phenomena are provided throughout the text. Some of these applications include the molecular dynamics of interfaces, dissolution mechanisms and dealloying, interrogating surface chemistry, properties of passive films, localised corrosion, the metal/metal-oxide interface, hydrogen embrittlement, stress corrosion cracking, the modelling of corrosion inhibitors and computational materials discovery. This edition of Molecular Modelling of Corrosion Process provides an overview of some of the critical questions that are being addressed. These questions include those surrounding surface reactivity and the complexities inherent in both the interactions of surface reactivity and the surfaces with an aqueous environment as described in Chapter 2. Although most corrosion works focus on dissolution, no corrosion can occur without cathodic reactions consuming the electrons so liberated. Chapter 3 focuses on understanding one of the most important cathodic reactions; hydrogen evolution, using methods that are extendable to other cathodic reactions, including oxygen reduction. As mentioned earlier, not all questions involving corrosion are best addressed at the quantum level. The factors controlling the rate of dealloying and the resulting surface morphology are best probed at the atomistic level, as described in chapter 4. Chapter 5 shows that the range of mechanisms by which organic molecules can inhibit corrosion can be addressed with quantum chemistry. In many instances, bare metal surfaces are exposed to the environment, and the understanding of what occurs under those conditions is important in localised corrosion and environmentassisted cracking. Chapter 6 addresses the utility of electronic structure techniques to calculate surface phase diagrams. Nanometre-thick oxide films are often the only barrier preventing high rates of metal dissolution; without them, many metallic structures could not survive. Chapter 7 reviews work on the well-recognised, but poorly understood, effects of halide ions in attacking these oxides locally. The last chapter, Chapter 8, presents a compelling argument that the use of ab initiomultiscale modelling approaches can provide quantitative insights into proposed models for hydrogen embrittlement. The influence of nanoparticles on the varied corrosion processes is mentioned through the book, e.g. Cu nanoparticles on the surface of a Cu crystal and its interaction with water molecules; the effect of nanoparticles on the oxide formed on a Pt surfaces; the influence of Pt nanoparticles (radius = 0.5 nm and 0.25 nm) on the Pourbaix Diagram for Pt electrochemical potential vs pH, explaining oxides and hydroxides formation. This volume was prepared by 17 authors coming from a wide spectrum of corrosion research institutes, departments of materials, chemistry, nanochemistry, physics and engineering at Universities across many countries: USA, Australia, Switzerland, France, Argentina and Germany. The authors present their scientific knowledge in the areas of molecular modelling of corrosion processes and computational materials science, trying to shine a light toward future fields of application. Their different approaches and conceptions certainly improve and enrich the quality and usefulness of this work. A fantastic amount of references are recorded in the chapters: a total of 992! The reviewers, as corrosion researchers at the Corrosion Laboratory of the Institute of Engineering and as corrosion practitioners at environments and industries, enjoyed reading Chapter 5: ‘Adsorption of Organic Inhibitor Molecules on Metal and Oxidized Surfaces studied by Atomistic Theoretical Methods’. In our corrosion practice we apply corrosion inhibitors, e.g. for prolonged protection of military equipment, and vehicles. This chapter guides us in the comprehension of the mechanism of corrosion inhibitor by synthetic, natural or drug inhibitors and their anticorrosive properties. The learned editors: Christopher D. Taylor, is senior Researcher in the Strategic Research & Innovation, DNV, GL, Dublin, OH, USA, and the Fontana Corrosion Center, Department of Materials Science and Engineering, The Ohio State University, Columbus, OH, USA; and Philippe Marcus, is Director of Research at the Institute de Recherche de Chime/Physical Chemistry of Surfaces, Chimie ParisTech-CNRS, Ecole Nationale Superieure de Chime de Paris, Paris France. Both are active in the atomistic/molecular modelling approach to the study of metals corrosion and its teaching at their Universities, have provided us with a well organised volume heavy loadedwith thevalid fundamentals of corrosion science and engineering. Publishers Wiley should be congratulated for taking the initiative and publishing such an advanced, theoretical book that contributes to the understanding of the basic chemical and physical mechanisms governing the corrosion of all the engineering materials: metallic, plastic, ceramic and composites. This publication is abundantly illustrated, displaying a large number of graphs, diagrams, figures, micrographs, tables, chemical and electrochemical equations, molecular structures and models, schemes, useful for teaching. An alphabetical index, that facilitates easy and fast location of