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Author Taylor, Christopher D
Title Molecular Modeling of Corrosion Processes : Scientific Development and Engineering Applications
Imprint Somerset : John Wiley & Sons, Incorporated, 2015
©2015
book jacket
Edition 1st ed
Descript 1 online resource (273 pages)
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
Series The ECS Series of Texts and Monographs
The ECS Series of Texts and Monographs
Note Intro -- Title Page -- Copyright Page -- Contents -- List of Contributors -- Foreword -- Preface -- Chapter 1 An Introduction to Corrosion Mechanisms and Models -- 1.1 INTRODUCTION -- 1.2 MECHANISMS IN CORROSION SCIENCE -- 1.2.1 Thermodynamics and Pourbaix Diagrams -- 1.2.2 Electrode Kinetics -- 1.2.3 Metal Dissolution -- 1.2.4 Hydrogen Evolution and Oxygen Reduction -- 1.2.5 The Mixed Potential Model for Corrosion -- 1.2.6 Selective Dissolution of Alloys -- 1.2.7 Passivity of Metals and Alloys -- 1.2.8 Inhibition of Corrosion -- 1.2.9 Environmentally Assisted Cracking and Embrittlement -- 1.2.10 Crystallographic Pitting -- 1.2.11 Summary of Corrosion Mechanisms -- 1.3 MOLECULAR MODELING -- 1.3.1 Electronic Structure Methods -- 1.3.2 Interatomic Potentials (Force Fields) -- 1.3.3 Energy Minimization -- 1.3.4 Transition State Theory -- 1.3.5 Molecular Dynamics -- 1.3.6 Monte Carlo Simulation -- 1.4 BRIDGING THE REALITY GAP -- 1.4.1 First-Principles Thermodynamics -- 1.4.2 Solvation Models -- 1.4.3 Control of Electrode Potential and the Presence of Electric Fields -- 1.4.4 Materials Defects and Inhomogeneities -- 1.5 MOLECULAR MODELING AND CORROSION -- REFERENCES -- Chapter 2 Molecular Modeling of Structure and Reactivity at the Metal/Environment Interface -- 2.1 INTRODUCTION -- 2.2 STRUCTURE AND REACTIVITY OF WATER OVER METAL SURFACES -- 2.3 MOLECULAR MODELING OF CHEMISORBED PHASES UNDER COMPETING ADSORPTION CONDITIONS -- 2.4 COADSORPTION OF IONS AT THE INTERFACE AND PROMOTION OF HYDROGEN UPTAKE -- 2.5 DISSOLUTION OF METAL ATOMS -- 2.6 SUMMARY AND PERSPECTIVES -- REFERENCES -- Chapter 3 3 Processes at Metal-Solution Interfaces: Modeling and Simulation -- 3.1 INTRODUCTION -- 3.2 SURFACE MOBILITY -- 3.3 KMC: DETAILS IN THE MODEL AND SIMULATION TECHNIQUE -- 3.3.1 The Model -- 3.3.2 Energy Calculations for Silver -- 3.3.3 Dipole Moments
3.3.4 Effect of the Electric Field on the Diffusion Rates -- 3.3.5 Energy Calculations for Gold -- 3.4 ISLAND DYNAMICS ON CHARGED SILVER ELECTRODES -- 3.4.1 Mesoscopic Theory of Step Fluctuations -- 3.4.2 Step Fluctuations -- 3.4.3 Analysis of the Minimum Curvature of Island Shapes -- 3.4.4 Simulations of Islands -- 3.5 OSTWALD RIPENING -- 3.5.1 Ag/Ag(100): Field and Temperature Effect -- 3.6 THE EFFECT OF ADSORBED Cl ATOMS ON THE MOBILITY OF ADATOMS ON Au(100) -- 3.7 SOME CONCLUSIONS ON SURFACE MOBILITY -- 3.8 THEORY OF ELECTROCHEMICAL CHARGE TRANSFER REACTION -- 3.8.1 A Model Hamiltonian for Electron and Ion Transfer Reactions at Metal Electrodes -- 3.8.2 Principles of Electrocatalysis -- 3.8.3 Hydrogen Electrocatalysis -- 3.8.4 Heyrovsky Reaction -- 3.8.5 Hydrogen at Nanostructured Electrodes -- 3.8.6 Comparison With Experimental Data -- 3.9 CONCLUSIONS AND OUTLOOK -- ACKNOWLEDGMENTS -- REFERENCES -- Chapter 4 Atomistic Monte-Carlo Simulations of Dissolution -- 4.1 INTRODUCTION -- 4.1.1 Dissolution and Dealloying -- 4.1.2 A First Description of Dissolution -- 4.1.3 Evolution of Dissolution and Selective Dissolution Mechanisms -- 4.2 METROPOLIS MONTE CARLO AND KINETIC MONTE CARLO SIMULATIONS -- 4.2.1 Overview and Background of Monte Carlo Model -- 4.2.2 Application of the KMC Algorithm to Simulate Dissolution and Selective Dissolution -- 4.2.3 The Alloy-Electrolyte Interface -- 4.2.4 Effect of the Electrolyte on Dissolution and Dealloying -- 4.2.5 An Algorithm for Implementing a Dissolution and Dealloying KMC Model -- 4.2.6 Obtaining Current Densities from Dissolution Simulations -- 4.2.7 Morphology and Porosity from Simulation Results -- 4.2.8 Obtaining the Expectation Value for Atomic Positions from a Random Walk Model -- 4.2.9 Derivation of the Relation between the Random Walk Model and Macroscopic Diffusivity -- 4.3 DISCUSSION -- 4.4 SUMMARY
ACKNOWLEDGMENTS -- REFERENCES -- Chapter 5 Adsorption of Organic Inhibitor Molecules on Metal and Oxidized Surfaces studied by Atomistic Theoretical Methods -- 5.1 INTRODUCTION -- 5.2 STATE OF THE ART IN MODELING INHIBITION PROPERTIES THROUGH ATOMISTIC METHODS -- 5.2.1 Organic Inhibitor/Surface Interaction Studied by Classical MD -- 5.2.2 Organic Inhibitor/Surface Interaction Studied by Quantum Methods -- 5.3 CONCLUSIONS AND FUTURE DIRECTIONS -- REFERENCES -- Chapter 6 Thermodynamics of Passive Film Formation from First Principles -- 6.1 INTRODUCTION -- 6.2 BACKGROUND ON OXIDE FORMATION -- 6.3 COMPARISON WITH EXPERIMENT -- 6.4 METHODOLOGY FOR STUDYING OXIDE FILM FORMATION FROM FIRST PRINCIPLES -- 6.4.1 Quantum Mechanics Methodology -- 6.4.2 Physical Accuracy of DFT and XC Functionals -- 6.4.3 Thermodynamics and First-Principles Phase Diagrams -- 6.5 CASE STUDIES -- 6.5.1 Magnesium -- 6.5.2 Platinum -- 6.6 THE FUTURE -- REFERENCES -- Chapter 7 Passive Film Formation and Localized Corrosion -- 7.1 INTRODUCTION -- 7.2 DFT: A SHORT INTRODUCTION -- 7.2.1 The Dirac Challenge: The Limitation of Traditional Approaches -- 7.2.2 DFT -- 7.3 MODELING OF OXIDE SURFACES -- 7.3.1 Respect of Stoichiometry -- 7.3.2 Electroneutrality -- 7.3.3 Inclusion of Temperature and Pressure -- 7.3.4 Main Features of Adsorption on Oxides -- 7.4 INTERACTION WITH WATER AND SURFACE HYDROXYLATION -- 7.4.1 Adsorption on MgO(100) -- 7.4.2 Adsorption on TiO2 (110) -- 7.4.3 Water-Oxide Interface -- 7.5 INTERACTION WITH AGGRESSIVE SPECIES AND IMPLICATIONS FOR PASSIVE FILM BREAKDOWN -- 7.5.1 Interaction of Defect-Free Hydroxylated NiO Surfaces with Cl Atoms Modeled by DFT -- 7.5.2 Interaction with Cl- and Other Halides Using Periodic DFT+U -- 7.5.3 Effect of Implementing Surface Defects in the Hydroxylated Surface Structure
7.5.4 Reactive MD Modeling of Cl Interaction with Passivated Copper Surfaces -- 7.6 CONCLUSION -- References -- Chapter 8 Multiscale Modeling of Hydrogen Embrittlement -- 8.1 INTRODUCTION -- 8.2 MULTISCALE MODELING APPROACHES -- 8.2.1 P-N Model of Dislocations -- 8.2.2 Quantum Mechanics/Molecular Mechanics Method -- 8.2.3 QCDFT -- 8.3 MULTISCALE MODELING OF HYDROGEN EMBRITTLEMENT -- 8.3.1 HELP -- 8.3.2 Hydrogen-Assisted Cracking -- 8.3.3 Crucial Role of Vacancies -- 8.3.4 Hydrogen Diffusion -- 8.4 SUMMARY AND OUTLOOK -- ACKNOWLEDGMENT -- REFERENCES -- Index -- Series Page -- EULA
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
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Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2020. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries
Link Print version: Taylor, Christopher D. Molecular Modeling of Corrosion Processes : Scientific Development and Engineering Applications Somerset : John Wiley & Sons, Incorporated,c2015 9781118266151
Subject Corrosion and anti-corrosives.;Corrosion and anti-corrosives -- Mathematical models
Electronic books
Alt Author Marcus, Philippe
Taylor, Christopher D
Marcus, Phillippe
Marcus, Philippe
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