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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 t...
| Clasificación: | Libro Electrónico |
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| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hoboken, New Jersey :
John Wiley & Sons, Inc.,
[2015]
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| Colección: | Electrochemical Society series.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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 Mechanisms1.3 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 Interface2.1 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: Modelingand 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 Silver3.3.3 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 REACTION3.8.1 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.