Molecular Modeling of Corrosion Processes

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 vii Foreword ix Preface xi 1 An Introduction to Corrosion Mechanisms and Models 1 Christopher D. Taylor, Julian D. Gale, Hans-Henning Strehblow and Philippe Marcus 2 Molecular Modeling of Structure and Reactivity at the Metal/Environment Interface 35 Christopher D. Taylor 3 Processes at Metal–Solution Interfaces: Modeling and Simulation 65 Noelia B. Luque, Wolfgang Schmickler, Elizabeth Santos and Paola Quaino 4 Atomistic Monte-Carlo Simulations of Dissolution 99 Steve Policastro 5 Adsorption of Organic Inhibitor Molecules on Metal and Oxidized Surfaces studied by Atomistic Theoretical Methods 125 Dominique Costa and Philippe Marcus 6 Thermodynamics of Passive Film Formation from First Principles 157 Michael F. Francis and Edward F. Holby 7 Passive Film Formation and Localized Corrosion 191 Vincent Maurice, Alexis Markovits, Christian Minot and Philippe Marcus 8 Multiscale Modeling of Hydrogen Embrittlement 223 Xu Zhang and Gang Lu Index 251