05399nam 2200649 450 991081401440332120230807210347.01-119-05766-3(CKB)2670000000613979(EBL)1896018(SSID)ssj0001482405(PQKBManifestationID)12496231(PQKBTitleCode)TC0001482405(PQKBWorkID)11412409(PQKB)10909908(MiAaPQ)EBC1896018(Au-PeEL)EBL1896018(CaPaEBR)ebr11050668(CaONFJC)MIL779424(OCoLC)899738570(EXLCZ)99267000000061397920150102h20152015 uy| 0engur|n|---|||||txtrdacontentcrdamediacrrdacarrierMolecular modeling of corrosion processes scientific development and engineering applications /edited by Christopher D. Taylor, Philippe MarcusHoboken, New Jersey :John Wiley & Sons, Inc.,[2015]©20151 online resource (273 p.)The ECS Series of Texts and MonographsIncludes index.1-119-05760-4 1-118-26615-3 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 Pitting1.2.11 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; REFERENCESChapter 2 Molecular Modeling of Structure and Reactivity at theMetal/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 Model3.3.2 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 MOBILITY3.8 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 Dissolution4.1.3 Evolution of Dissolution and Selective Dissolution MechanismsPresents 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 inhElectrochemical Society seriesCorrosion and anti-corrosivesCorrosion and anti-corrosivesMathematical modelsCorrosion and anti-corrosives.Corrosion and anti-corrosivesMathematical models.620.1/1223Taylor Christopher D.1978-Marcus P(Philippe),1953-MiAaPQMiAaPQMiAaPQBOOK9910814014403321Molecular modeling of corrosion processes3991453UNINA