Molecular Modeling of Corrosion Processes Scientific Development and Engineering Applications

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

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