Molecular modeling of corrosion processes: scientific development and engineering applications

by Marcus, P., (Philippe) Taylor, Christopher D.

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Title Statements

Full title :Molecular modeling of corrosion processes : scientific development and engineering applications / edited by Christopher D. Taylor, Philippe Marcus.

Summary

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.

Edition Statements

Publication Date:2015

Publication Statements

Publisher(s):John Wiley & Sons, Inc
Place of Publication:Hoboken, New Jersey
Language:eng
Publication Date:2015

Notes

Includes index.

The Physical Object

Description:1 online resource

Edition Identifiers

ISBN:9781119057642, 1119057647, 9781119057604, 1119057604, 9781119057666, 1119057663, 1118266153, 9781118266151
oclc:ocn899738570
LC Classification:TA418.74
Dewey Decimal:620.1/1223

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.…

Subjects

Corrosion corrosion (condition changing process) Corrosion and anti-corrosives Corrosion and anti-corrosives -- Mathem… TECHNOLOGY & ENGINEERING -- Engineering… TECHNOLOGY & ENGINEERING -- Reference