Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications

ISBN-13: 9781118266151 / Angielski / Twarda / 2015 / 272 str.

Christopher D. Taylor; Phillippe Marcus

Opis

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

Spis treści

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

O autorze

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.

Blurb

Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion

Corrosion of metals is a multibillion dollar per year problem. Atomistic and molecular modeling provides the opportunity to apply detailed physics–based simulations of corrosion phenomena for the interpretation of corrosion data produced in the field or in the laboratory. This approach provides an advance over traditional modeling of corrosion using empirical methods by providing a solid basis in terms of the physics and chemistry controlling the mechanisms behind the corrosion of materials. By incorporating insights from atomistic and molecular modeling into lifetime prediction models corrosion professionals can predict well in advance of visual observations or other test methods when various processes will cause a metal to corrode. Moreover, the use of molecular modeling in corrosion simulation can assist in clarifying the corrosion mechanisms, thereby providing corrosion scientists and engineers with a tool that is complementary to benchscale testing and another means for gauging the response of a material to a given set of environmental parameters that may or may not lead to failure by corrosion.

Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications applies an atomistic/molecular modeling approach to the study of the corrosion of metals. By developing physically grounded models for the fundamental processes that underlie corrosion phenomena, atomistic and molecular modeling offers opportunities for making significant improvements in predicting and preventing the harmful effects that can be caused by corrosion.

This book demonstrates how molecular modeling has the potential to yield unique and unprecedented insights into the multitude of interconnected and complex processes that comprise corrosion of metals. In any given environment, numerous competing mechanisms can lead to corrosion. These include competitive surface adsorption, electron transfer via cathodic and anodic processes, dissolution of metals and dealloying, the formation of pre–passive oxide films, localized corrosion and passivity breakdown, the adsorption of inhibitors, and hydrogen embrittlement. This book therefore explains via molecular modeling how these pathways can be individually assessed and compared to one another. The book describes both the strengths and limitations of the current molecular and atomistic modelling toolkit so that the professional interested in using these techniques can determine whether or not a given tool is appropriate for simulating the corrosion phenomenon at hand. The book also can serve as a reference for researchers seeking to build new research programs that will extend the current molecular modelling toolkit into exciting new directions.

Molecular Modeling of Corrosion Processes features:

Recent examples of applications of molecular modeling to corrosion phenomena throughout the text

An introduction to mechanisms and models in corrosion science and engineering

Methods such as kinetic Monte Carlo simulation, thermodynamic analysis, simulation of adsorption phenomena, statistical mechanics, and conventional transition state theory

Presents current challenges and likely developments in this field for the future

Various recent examples of applications of molecular modeling to corrosion phenomena are provided throughout the text. Some of these applications include the molecular dynamics of interfaces, dissolution mechanisms and dealloying, interrogating surface chemistry, properties of passive films, localized corrosion, the metal/metal oxide interface, hydrogen embrittlement, stress corrosion cracking, the modeling of corrosion inhibitors, and computational materials discovery.

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 Reseach Group of Physical Chemistry of Surfaces at Ecole Nationale Supérieure de Chimie de Paris, France. 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.