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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 |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hoboken, New Jersey :
John Wiley & Sons, Inc.,
[2015]
|
| Colección: | Electrochemical Society series.
|
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 245 | 0 | 0 | |a Molecular modeling of corrosion processes : |b scientific development and engineering applications / |c edited by Christopher D. Taylor, Philippe Marcus. |
| 264 | 1 | |a Hoboken, New Jersey : |b John Wiley & Sons, Inc., |c [2015] | |
| 300 | |a 1 online resource | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a The electrochemical society series | |
| 500 | |a Includes index. | ||
| 588 | 0 | |a Print version record and CIP data provided by publisher. | |
| 520 | |a 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. | ||
| 505 | 0 | |a 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. | |
| 505 | 8 | |a 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. | |
| 505 | 8 | |a 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. | |
| 505 | 8 | |a 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. | |
| 505 | 8 | |a 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. | |
| 504 | |a Includes bibliographical references and index. | ||
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Corrosion and anti-corrosives. | |
| 650 | 0 | |a Corrosion and anti-corrosives |x Mathematical models. | |
| 650 | 1 | 2 | |a Corrosion |
| 650 | 6 | |a Corrosion. | |
| 650 | 7 | |a corrosion (condition changing process) |2 aat | |
| 650 | 7 | |a TECHNOLOGY & ENGINEERING |x Engineering (General) |2 bisacsh | |
| 650 | 7 | |a TECHNOLOGY & ENGINEERING |x Reference. |2 bisacsh | |
| 650 | 7 | |a Corrosion and anti-corrosives |2 fast | |
| 650 | 7 | |a Corrosion and anti-corrosives |x Mathematical models |2 fast | |
| 700 | 1 | |a Taylor, Christopher D., |d 1978- |e editor. | |
| 700 | 1 | |a Marcus, P. |q (Philippe), |d 1953- |e editor. | |
| 758 | |i has work: |a Molecular modeling of corrosion processes (Text) |1 https://id.oclc.org/worldcat/entity/E39PCGmFxbv4jCKHxrpWTW7bkC |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |t Molecular modeling of corrosion processes. |d Hoboken, New Jersey : John Wiley & Sons, Inc., [2015] |z 9781118266151 |w (DLC) 2015000031 |
| 830 | 0 | |a Electrochemical Society series. | |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=1896018 |z Texto completo |
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