Computational Modelling and Simulations for Designing of Corrosion Inhibitors

Fundamentals and Realistic Applications

1st Edition - April 19, 2023
Editors: Dakeshwar Kumar Verma, Chandrabhan Verma, Jeenat Aslam
Language: English
Paperback ISBN:
9 7 8 - 0 - 3 2 3 - 9 5 1 6 1 - 6
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 9 5 1 6 2 - 3

Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications offers a collection of major advancements in the field of com… Read more

Computational Modelling and Simulations for Designing of Corrosion Inhibitors

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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. This guide presents the latest developments in molecular modeling of organic compounds using computational software, which has emerged as a powerful approach for theoretical determination of corrosion inhibition potentials of organic compounds. The book covers common techniques involved in theoretical studies of corrosion inhibition potentials, and mechanisms such as density functional theory, molecular dynamics, Monte Carlo simulations, artificial neural networks, and quantitative structure-activity relationship.

Cover image
Title page
Table of Contents
Copyright
List of contributors
Section 1: Fundamental & basics of corrosion mechanism
Chapter 1. Corrosion inhibition: current trends and challenges
Abstract
1.1 Introduction
1.2 Corrosion of metals
1.3 Factors influencing corrosion
1.4 Adverse economic effects of corrosion
1.5 Different modes of corrosion
1.6 Different forms of corrosion
1.7 Types of localized corrosion
1.8 Protection of metals against corrosion
1.9 Protection through inhibition
1.10 Anodic inhibitors
1.11 Cathodic inhibitors
1.12 Mixed inhibitors
1.13 Inhibition by precipitation
1.14 Inhibition by removal of the corrosive agent
1.15 Current trends and challenges
1.16 Conclusion
References
Chapter 2. Theory of corrosion and corrosion inhibition
Abstract
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
Chapter 3. Organic corrosion inhibitors
Abstract
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
Chapter 4. Deep understanding of corrosion inhibition mechanism based on first-principle calculations
Abstract
4.1 Introduction
4.2 Definition
4.3 History
4.4 Role of inhibitors
4.5 Types of corrosion inhibitors
4.6 Mechanism of corrosion inhibition
4.7 Conclusion
References
Chapter 5. Molecular modeling in corrosion inhibition assessment
Abstract
5.1 Introduction
5.2 Modeling process
5.3 Goal of molecular modeling
5.4 Predictive modeling process
5.5 Modeling techniques
5.6 Future scope
5.7 Conclusion
Authors contribution
Notes
Acknowledgments
References
Section 2: Molecular modeling of corrosion inhibition; advantages and challenges
Chapter 6. Density functional theory-based molecular modeling
Abstract
List of abbreviations
6.1 Introduction
6.2 Basic concepts of molecular modeling
6.3 Study of metal surface–inhibitor interaction using density functional theory
6.4 Application of density functional theory-derived basic parameters in corrosion inhibition research
6.5 Several studies on corrosion inhibitors utilizing density functional theory
6.6 Summary
References
Chapter 7. Density functional theory (DFT)-based molecular modeling
Abstract
7.1 Introduction
7.2 Density functional theory
7.3 Origin of density functional theory
7.4 Various applied aspects of density functional theory calculations
7.5 Diverse software for density functional theory calculations
7.6 Conclusion
References
Chapter 8. Molecular dynamics simulation-based computational modeling
Abstract
8.1 Introduction
8.2 Corrosion mechanism
8.3 Corrosion inhibition mechanism
8.4 Molecular dynamics simulation as adsorption and corrosion inhibition simulating technique
8.5 Applications of molecular dynamics simulation as adsorption and corrosion inhibition simulating technique
8.6 Summary and outlook
Acknowledgments
References
Chapter 9. Monte Carlo simulation-based molecular modeling
Abstract
9.1 Introduction
9.2 Monte Carlo simulation
9.3 Organic corrosion inhibitor studied using Monte Carlo simulation approach
9.4 Summary and outlook
Acknowledgment
References
Chapter 10. QSAR and ANN-based molecular modeling
Abstract
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
Chapter 11. MEPTIC and machine learning approaches of corrosion inhibition
Abstract
11.1 Introduction
11.2 Role of inhibitors
11.3 Classification of corrosion inhibitors
11.4 Different modeling of corrosion inhibitors
11.5 Corrosion inhibitors studied using different modeling of corrosion inhibitors
11.6 Conclusion
Authors contribution
Notes
Acknowledgments
References
Chapter 12. Explicit modeling of corrosion inhibition
Abstract
12.1 Introduction
12.2 The methods of explicit modeling of corrosion inhibition
12.3 Application of the models
12.4 Application of molecular dynamics simulations in corrosion inhibition studies
12.5 Conclusions
Acknowledgments
Authors contribution
Notes
References
SECTION 3: Basic parameters derived from computational modeling
Chapter 13. Electrochemical principles of corrosion inhibition: fundamental and computational aspects of density functional theory (DFT)
Abstract
13.1 Introduction
13.2 Classification of corrosion
13.3 Electrochemistry corrosion reactions mechanism
13.4 Electrochemical characterization methods for corrosion
13.5 Measurement of polarization resistance: polarization resistance
13.6 Electrochemical corrosion inhibitors classification
13.7 Methods
13.8 Computational aspects of density-functional theory corrosion inhibition
13.9 Conclusions
Authors’ contribution
Notes
Acknowledgments
References
Chapter 14. Theories and radial distribution function of MD and MC simulations
Abstract
14.1 Introduction
14.2 Main part I
14.3 Conclusion and future suggestions
References
Chapter 15. Important parameters derived from Monte Carlo (MC) and Molecular Dynamics (MD) simulations
Abstract
15.1 Introduction
15.2 Parameters derived from molecular dynamics and Monte Carlo simulations
15.3 Conclusions
References
Chapter 16. Theories methods and the parameters of quantitative structure–activity relationships and artificial neural network
Abstract
16.1 Introduction
16.2 An overview of general corrosion
16.3 Corrosion in daily life
16.4 Quantitative structure–activity relationship
16.5 Quantitative structure–activity relationship and molecular modeling
16.6 History of quantitative structure–activity relationship
16.7 Conclusion
References
Section 4: Theoretical insight in designing green corrosion inhibitors
Chapter 17. Theoretical calculation-based results of plant extract as green corrosion inhibitors
Abstract
17.1 Corrosion inhibition fundamentals
17.2 Plant-based corrosion inhibitors for mild steel
17.3 Adsorption mechanism and theoretical characterization
17.4 Conclusions
References
Chapter 18. Aliphatic organic compounds as corrosion inhibitors for ferrous and nonferrous metals
Abstract
18.1 Introduction
18.2 Mechanism of corrosion
18.3 Forms of corrosion
18.4 Amines as organic inhibitors
18.5 Pyridine derivatives
18.6 Quaternary ammonium salts and their derivatives
18.7 Imidazole-based derivatives
18.8 Plant extracts as corrosion inhibitors
18.9 Amino acid and its derivatives
18.10 Organic inhibitors for various metals
18.11 Conclusion
References
Chapter 19. Nitrogen-containing heterocyclic compounds as green corrosion inhibitors
Abstract
19.1 Introduction
19.2 Synthesis methods of nitrogen-containing heterocyclic compounds
19.3 Computational modeling in corrosion assessment of metallic materials
19.4 Conclusion and future perspective
References
Chapter 20. Oxygen-containing heterocyclic compounds as green corrosion inhibitors
Abstract
20.1 Introduction
20.2 Principle of green chemistry in corrosion inhibition
20.3 Oxygen-containing heterocyclic compound as corrosion inhibitors
20.4 Computational modeling in corrosion inhibition studies
20.5 Conclusion
References
Chapter 21. Phosphorus containing molecules as green corrosion inhibitors
Abstract
21.1 Introduction
21.2 Recent developments in corrosion inhibitors
21.3 Major applications of corrosion inhibitors
21.4 Green and biocorrosion inhibitors
21.5 Metal–inhibitor interactions through physical/chemical adsorption
Useful links
References
Chapter 22. Carbohydrates and derivatives as green corrosion inhibitors
Abstract
22.1 Introduction
22.2 Corrosion inhibitor
22.3 Carbohydrates as green corrosion inhibitors
22.4 Conclusion
References
Chapter 23. Pharmaceutical drugs as prominent corrosion inhibitors: fundamental and computational aspects of density functional theory
Abstract
23.1 Introduction
23.2 Main part
23.3 Conclusion and future suggestions
References
Chapter 24. Ionic liquids as green corrosion inhibitor
Abstract
24.1 Introduction
24.2 Ionic liquids as green and sustainable corrosion inhibitors
24.3 Green Bronsted acid ionic liquids as novel corrosion inhibitors for carbon steel
24.4 Ionic liquids as corrosion inhibitors: density functional theory study
24.5 Ionic liquids as corrosion inhibitors for aluminum
24.6 Mechanism
24.7 Conclusions and future perspectives
Conflict of interest
References
Further reading
Chapter 25. Quantitative structure–activity relationship and artificial neural network-based results for designing corrosion inhibitors
Abstract
25.1 Introduction
25.2 QSAR-based modeling
25.3 ANN-based modeling
25.4 Conclusion
Conflict of interest
References
Index

Dakeshwar Kumar Verma

Dakeshwar Kumar Verma is Assistant Professor of Chemistry at Government Digvijay Autonomous Postgraduate College, Rajnandgaon, India. His research is mainly focused on the preparation and design of organic compounds for various applications.

Affiliations and expertise

Department of Chemistry, Government Digvijay Autonomous Postgraduate College, Rajnandgaon, Chhattisgarh, India

Chandrabhan Verma

Chandrabhan Verma, PhD, works at the Interdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia. He is a member of the American Chemical Society (ACS). His research interests mainly focus on the synthesis and design of environment-friendly corrosion inhibitors used for several industrial applications. Dr. Verma received his PhD degree from the Department of Chemistry at IITBHU, Varanasi, India and MSc degree in organic chemistry (Gold Medalist). Dr. Verma is the author of several research and review articles in peer-reviewed international journals. He has also received several national and international awards for his academic achievements.

Affiliations and expertise

Researcher, Department of Chemical and Petroleum Engineering, Khalifa University, Abu Dhabi, United Arab Emirates

Jeenat Aslam

Dr. Jeenat Aslam is currently working as an Associate Professor in the Department of Chemistry at the College of Science, Taibah University, Yanbu, Al-Madina, Saudi Arabia. She obtained her PhD degree in chemistry from Aligarh Muslim University, Aligarh, India. Her research is mainly focused on materials and corrosion, nanotechnology, and surface chemistry. Dr. Jeenat has published several research and review articles in peer-reviewed international journals. In addition, she has authored more than 40 book chapters and edited more than 30 books for different prestigious publishers.

Affiliations and expertise

Department of Chemistry, College of Science, Taibah University, Yanbu, Al-Madina, Saudi Arabia

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Computational Modelling and Simulations for Designing of Corrosion Inhibitors

Fundamentals and Realistic Applications

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Institutional subscription on ScienceDirect

Dakeshwar Kumar Verma

Chandrabhan Verma

Jeenat Aslam