LEADER 05399nam 2200649 450 001 9910814014403321 005 20230807210347.0 010 $a1-119-05766-3 035 $a(CKB)2670000000613979 035 $a(EBL)1896018 035 $a(SSID)ssj0001482405 035 $a(PQKBManifestationID)12496231 035 $a(PQKBTitleCode)TC0001482405 035 $a(PQKBWorkID)11412409 035 $a(PQKB)10909908 035 $a(MiAaPQ)EBC1896018 035 $a(Au-PeEL)EBL1896018 035 $a(CaPaEBR)ebr11050668 035 $a(CaONFJC)MIL779424 035 $a(OCoLC)899738570 035 $a(EXLCZ)992670000000613979 100 $a20150102h20152015 uy| 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aMolecular modeling of corrosion processes $escientific development and engineering applications /$fedited by Christopher D. Taylor, Philippe Marcus 210 1$aHoboken, New Jersey :$cJohn Wiley & Sons, Inc.,$d[2015] 210 4$dİ2015 215 $a1 online resource (273 p.) 225 1 $aThe ECS Series of Texts and Monographs 300 $aIncludes index. 311 $a1-119-05760-4 311 $a1-118-26615-3 327 $aTitle 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 327 $a1.2.11 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 327 $aChapter 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 Model 327 $a3.3.2 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 327 $a3.8 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 327 $a4.1.3 Evolution of Dissolution and Selective Dissolution Mechanisms 330 $aPresents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inh 410 0$aElectrochemical Society series 606 $aCorrosion and anti-corrosives 606 $aCorrosion and anti-corrosives$xMathematical models 615 0$aCorrosion and anti-corrosives. 615 0$aCorrosion and anti-corrosives$xMathematical models. 676 $a620.1/1223 702 $aTaylor$b Christopher D.$f1978- 702 $aMarcus$b P$g(Philippe),$f1953- 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910814014403321 996 $aMolecular modeling of corrosion processes$93991453 997 $aUNINA