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Computational modelling and simulations for designing of corrosion inhibitors : fundamentals and realistic applications /

Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications offers a collection of major advancements in the field of computational modeling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. Thi...

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Bibliographic Details
Corporate Author: ScienceDirect (Online service)
Other Authors: Verma, Dakeshwar Kumar (Editor), Verma, Chandrabhan (Editor), Aslam, Jeenat (Editor)
Format: eBook
Language:English
Published: Amsterdam, Netherlands ; Oxford, United Kingdom ; Cambridge MA : Elsevier, [2023]
Subjects:
Corrosion and anti-corrosives > Computer simulation.
Corrosion and anti-corrosives > Mathematical models.
Corrosion and anti-corrosives > Computer simulation
Corrosion and anti-corrosives > Mathematical models
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • Front Cover
  • Computational Modeling and Simulations for Designing of Corrosion Inhibitors
  • Copyright Page
  • Contents
  • List of contributors
  • 1 Fundamental &amp
  • basics of corrosion mechanism
  • 1 Corrosion inhibition: current trends and challenges
  • 1.1 Introduction
  • 1.2 Corrosion of metals
  • 1.2.1 Corrosion definition
  • 1.3 Factors influencing corrosion
  • 1.4 Adverse economic effects of corrosion
  • 1.5 Different modes of corrosion
  • 1.5.1 Chemical corrosion
  • 1.5.2 Bacterial corrosion
  • 1.5.3 Electrochemical corrosion
  • 1.5.4 Corrosion in the presence of a mechanical stress
  • 1.6 Different forms of corrosion
  • 1.7 Types of localized corrosion
  • 1.8 Protection of metals against corrosion
  • 1.8.1 Protection by coating
  • 1.8.1.1 Protection by metallic coatings
  • 1.8.1.2 Nonmetallic inorganic coatings
  • 1.8.1.3 Conversion layers
  • 1.8.1.4 Coatings foreign to the substrate
  • 1.8.2 Protection by organic coatings
  • 1.9 Protection through inhibition
  • 1.9.1 Definitions of inhibitor
  • 1.9.2 Inhibitor properties
  • 1.9.3 Inhibitor types
  • 1.9.4 Traditional inhibitors
  • 1.9.4.1 Organic inhibitors
  • 1.9.5 Mineral inhibitors
  • 1.9.6 According to the mechanisms of electrochemical action
  • 1.10 Anodic inhibitors
  • 1.11 Cathodic inhibitors
  • 1.12 Mixed inhibitors
  • 1.12.1 Classification by reaction mechanism
  • 1.13 Inhibition by precipitation
  • 1.14 Inhibition by removal of the corrosive agent
  • 1.14.1 Environment-friendly corrosion inhibitors
  • 1.14.2 Toxicity, biodegradation and bioaccumulation
  • 1.14.3 Evaluation of corrosion inhibitors
  • 1.14.4 Mechanism of corrosion inhibitors
  • 1.14.5 Industrial applications of inhibitors
  • 1.15 Current trends and challenges
  • 1.16 Conclusion
  • References
  • 2 Theory of corrosion and corrosion inhibition
  • 2.1 Introduction
  • 2.2 Electrochemical reaction mechanism.
  • 2.3 Classification
  • 2.4 Photochemical corrosion inhibitor
  • 2.5 Interphase inhibition and Intraphase inhibition
  • 2.6 Passive oxide film
  • 2.7 Quantum chemical calculation
  • 2.8 Adsorption study
  • 2.9 Weight loss method
  • 2.10 Computational methods
  • 2.11 Electrochemical techniques
  • 2.12 Effect of temperature
  • 2.13 Conclusion
  • References
  • 3 Organic corrosion inhibitors
  • 3.1 General view of corrosion
  • 3.2 Impacts of corrosion
  • 3.3 Fundamental aspects of corrosion
  • 3.4 Corrosion inhibitors
  • 3.5 Organic corrosion inhibitors
  • 3.6 Mechanism of organic corrosion inhibition
  • 3.7 General aspects of computational modeling for corrosion
  • 3.8 Conclusion and future aspects
  • References
  • 4 Deep understanding of corrosion inhibition mechanism based on first-principle calculations
  • 4.1 Introduction
  • 4.2 Definition
  • 4.3 History
  • 4.4 Role of inhibitors
  • 4.5 Types of corrosion inhibitors
  • 4.5.1 Cathodic inhibitor
  • 4.5.1.1 Mixed inhibitor
  • 4.5.2 Passivating inhibitor (anodic inhibitor)
  • 4.5.3 Based on environment
  • 4.5.3.1 Acidic environment inhibitor
  • 4.5.3.2 Inorganic inhibitor
  • 4.5.3.2.1 Organic inhibitor
  • 4.5.3.3 Neutral inhibitor
  • 4.5.3.4 Alkaline inhibitor
  • 4.5.4 Based on mode of protection
  • 4.5.4.1 Adsorption inhibitors
  • 4.5.4.2 Chemical passivators
  • 4.5.4.3 Vapor phase inhibitors
  • 4.5.4.4 Film-forming inhibitor
  • 4.5.4.5 Volatile inhibitor
  • 4.5.4.6 Synergistic inhibitors
  • 4.5.4.7 Precipitation inhibitors
  • 4.5.4.8 Green corrosion or environment-friendly inhibitor
  • 4.6 Mechanism of corrosion inhibition
  • 4.6.1 General mechanisms of actions of inhibitors
  • 4.6.2 Corrosion inhibitors for acid solutions
  • 4.6.2.1 Adsorption of corrosion inhibitors onto metals
  • 4.6.2.2 Surface charge on the metal
  • 4.6.2.3 The structure and functional group of the corrosion inhibitor.
  • 4.6.2.4 Interface of corrosion inhibitor with the water molecules
  • 4.6.2.5 Interaction of adsorbed corrosion inhibitor species
  • 4.6.2.6 The reaction of adsorbed corrosion inhibitors
  • 4.6.2.7 The formation of a diffusion barrier
  • 4.6.2.8 Blocking of reaction sites
  • 4.6.2.8.1 Participation in the electrode reactions
  • 4.6.2.9 Alteration of the electrical double layer
  • 4.6.3 Corrosion inhibitors in near-neutral solutions
  • 4.6.3.1 Iron
  • 4.6.3.2 Concentration
  • 4.6.3.3 pH
  • 4.6.3.4 Dissolved oxygen
  • 4.6.3.5 Concentration that is aggressive
  • 4.6.3.6 The nature of the metal surface
  • 4.6.3.7 Temperature
  • 4.6.3.8 Zinc
  • 4.6.3.9 The aluminum
  • 4.6.3.10 The copper
  • 4.6.4 The inhibitors of oil and the gas systems
  • 4.6.4.1 Sweet corrosion
  • 4.6.4.2 Steps of corrosion inhibitors mechanism
  • 4.6.4.3 The inhibitors' effects on corrosion processes
  • 4.7 Conclusion
  • References
  • 5 Molecular modeling in corrosion inhibition assessment
  • 5.1 Introduction
  • 5.2 Modeling process
  • 5.3 Goal of molecular modeling
  • 5.4 Predictive modeling process
  • 5.4.1 Document methodology and models
  • 5.4.2 Model management: monitoring and performance tracking
  • 5.5 Modeling techniques
  • 5.5.1 Density functional theory
  • 5.5.2 Molecular dynamics
  • 5.5.3 Monte Carlo
  • 5.5.4 Artificial neural networks
  • 5.5.5 Molecular-electronic properties to inhibition-efficiency correlation
  • 5.5.6 Quantitative structure-activity relationship
  • 5.5.7 Advantages and limitations of modeling techniques
  • 5.6 Future scope
  • 5.7 Conclusion
  • Authors contribution
  • Notes
  • Acknowledgments
  • References
  • 2 Molecular modeling of corrosion inhibition
  • advantages and challenges
  • 6 Density functional theory-based molecular modeling
  • List of abbreviations
  • 6.1 Introduction
  • 6.2 Basic concepts of molecular modeling.
  • 7.6 Conclusion
  • References
  • 8 Molecular dynamics simulation-based computational modeling
  • 8.1 Introduction
  • 8.2 Corrosion mechanism
  • 8.3 Corrosion inhibition mechanism
  • 8.4 Molecular dynamics simulation as adsorption and corrosion inhibition simulating technique
  • 8.4.1 Basic of molecular dynamics simulation study: theoretical approach
  • 8.4.2 Steps for molecular dynamics simulation study for corrosion study
  • 8.5 Applications of molecular dynamics simulation as adsorption and corrosion inhibition simulating technique
  • 8.6 Summary and outlook
  • References
  • 9 Monte Carlo simulation-based molecular modeling
  • 9.1 Introduction
  • 9.2 Monte Carlo simulation
  • 9.2.1 Basic theory
  • 9.2.2 Parameters obtained from Monte Carlo simulation
  • 9.3 Organic corrosion inhibitor studied using Monte Carlo simulation approach
  • 9.3.1 Adsorption study on the steel surface
  • 9.3.2 Adsorption behavior of corrosion inhibitors on the other metallic surfaces
  • 9.4 Summary and outlook
  • References
  • 10 QSAR and ANN-based molecular modeling
  • 10.1 Introduction
  • 10.2 An overview of general corrosion
  • 10.3 Corrosion in daily life
  • 10.4 Quantitative structure-activity relationship
  • 10.5 QSAR and molecular modeling
  • 10.6 History of QSAR
  • 10.7 Artificial neural networks
  • 10.8 History of artificial neural network
  • 10.9 Corrosion inhibitors and QSAR
  • 10.10 ANN and corrosion
  • 10.11 Conclusion
  • Useful links
  • References
  • 11 MEPTIC and machine learning approaches of corrosion inhibition
  • 11.1 Introduction
  • 11.2 Role of inhibitors
  • 11.3 Classification of corrosion inhibitors
  • 11.3.1 Based on electrode process
  • 11.3.1.1 Anodic inhibitors (passivating)
  • 11.3.1.1.1 Oxidizing anions
  • 11.3.1.1.2 Nonoxidizing ion
  • 11.3.1.1.3 Cathodic inhibitors
  • 11.3.1.1.4 Cathodic poisons
  • 11.3.1.1.5 Cathodic precipitates.