Molecular Modeling of Corrosion Processes

Christopher Taylor Ph.D. is a Senior Researcher in the Research and Innovation Group at DNV GL, and an Associate Research Professor in the Fontana Corrosion Center of The Ohio State University. He is a winner of the Morris Cohen Award given by the Electrochemical Society Corrosion Division. He received his Ph.D. in engineering physics from the University of Virginia.Philippe Marcus is Director of Research at CNRS (Centre National de la Recherche Scientifique) and Head of the Research Group of Physical Chemistry of Surfaces at Ecole Nationale Supérieure de Chimie de Paris, France. Pr Marcus received his Ph.D. (1979) in Physical Sciences from University Pierre and Marie Curie, Paris, France. He is the author of over 400 papers in the field of surface chemistry, surface electrochemistry and corrosion science, and two books on Corrosion Mechanisms in Theory and Practice, and Analytical Methods in Corrosion Science and Engineering. He is Past President of the European Federation of Corrosion, Fellow of the Electrochemical Society and the International Society of Electrochemistry. He received several international Awards, including the Uhlig Award from the Electrochemical Society Corrosion Division, the Whitney Award from NACE, and the U. R. Evans Award from the Institute of Corrosion.

• List of Contributors viiForeword ixPreface xi1 An Introduction to Corrosion Mechanisms and Models 1Christopher D. Taylor, Julian D. Gale, Hans-Henning Strehblow and Philippe Marcus2 Molecular Modeling of Structure and Reactivity at the Metal/Environment Interface 35Christopher D. Taylor3 Processes at Metal–Solution Interfaces: Modeling and Simulation 65Noelia B. Luque, Wolfgang Schmickler, Elizabeth Santos and Paola Quaino4 Atomistic Monte-Carlo Simulations of Dissolution 99Steve Policastro5 Adsorption of Organic Inhibitor Molecules on Metal and Oxidized Surfaces studied by Atomistic Theoretical Methods 125Dominique Costa and Philippe Marcus6 Thermodynamics of Passive Film Formation from First Principles 157Michael F. Francis and Edward F. Holby7 Passive Film Formation and Localized Corrosion 191Vincent Maurice, Alexis Markovits, Christian Minot and Philippe Marcus8 Multiscale Modeling of Hydrogen Embrittlement 223Xu Zhang and Gang LuIndex 251