Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion* Describes concepts of molecular modeling in the context of materials corrosion* Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text* Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals* Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films* Presents current challenges and likely developments in this field for the future

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