Molecular modeling of corrosion processes : scientific development and engineering applications
著者
書誌事項
Molecular modeling of corrosion processes : scientific development and engineering applications
Wiley, c2015
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
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
目次
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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