Computational Modelling and Simulations for Designing of Corrosion Inhibitors
Fundamentals and Realistic Applications
Published on 24. April 2023
Book
Paperback/Softback
564 pages
978-0-323-95161-6 (ISBN)
Description
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.
More details
Language
English
Place of publication
Philadelphia
United States
Target group
Professional and scholarly
Product notice
Paperback (trade)
Dimensions
Height: 235 mm
Width: 191 mm
Thickness: 29 mm
Weight
962 gr
ISBN-13
978-0-323-95161-6 (9780323951616)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Other editions
Additional editions
Dakeshwar Kumar Verma | Chandrabhan Verma | Jeenat Aslam
Computational Modelling and Simulations for Designing of Corrosion Inhibitors
Fundamentals and Realistic Applications
E-Book
04/2023
Elsevier
€200.00
Available for download
Persons
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. 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 IIT?BHU, 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.
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.
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.
Editor
Department of Chemistry, Government Digvijay Autonomous Postgraduate College, Rajnandgaon, Chhattisgarh, India
Researcher, Department of Chemical and Petroleum Engineering, Khalifa University, Abu Dhabi, United Arab Emirates
Department of Chemistry, College of Science, Taibah University, Yanbu, Al-Madina, Saudi Arabia
Content
Part 1. Fundamental and Basics of corrosion mechanism
1. Corrosion Inhibition: Current trends and challenges
2. Theory of Corrosion and Corrosion Inhibition
3. Organic corrosion inhibitors
4. Deep understanding of corrosion inhibition mechanism based on first-principle calculations
5. Molecular modelling in corrosion inhibition assessments
Part 2. Molecular modelling of corrosion inhibition: Advantages and challenges
6. DFT based molecular modelling
7. MD based computational modelling
8. MC simulation based molecular modelling
9. QSAR and Artificial neural network (ANN) based molecular modelling
10. MEPTIC and Machine Learning Approaches of corrosion inhibition
11. Explicit Modelling of Corrosion Inhibition
Part 3. Basic parameters derived from computational modelling
12. Electrochemical principles of corrosion inhibition: fundamental and computational aspects of DFT
13. DFT-based chemical reactivity concepts, calculations, and their application to designing green corrosion inhibitors
14. Theories and radial distribution function of MD and MC simulations
15. Important parameters derived from MC and MD simulations
16. Theories, methods and the parameters of QSAR and ANN
Part 4. Theoretical insight in designing green corrosion inhibitors
17. Theoretical calculations-based results for plan extract as green corrosion inhibitors
18. Aliphatic organic compounds as corrosion inhibitors for ferrous and nonferrous metals
19. Nitrogen containing heterocyclic compounds as green corrosion inhibitors
20. Oxygen containing heterocyclic compounds as green corrosion inhibitors
21. Phosphorus containing molecules as green corrosion inhibitors
22. Sulphur containing heterocyclic compounds as green corrosion inhibitors
23. Carbohydrates and derivatives as green corrosion inhibitors
24. Pharmaceutical drugs as prominent corrosion inhibitors
25. Ionic liquids as green corrosion inhibitors
26. QSAR and ANN based results for designing corrosion inhibitors
1. Corrosion Inhibition: Current trends and challenges
2. Theory of Corrosion and Corrosion Inhibition
3. Organic corrosion inhibitors
4. Deep understanding of corrosion inhibition mechanism based on first-principle calculations
5. Molecular modelling in corrosion inhibition assessments
Part 2. Molecular modelling of corrosion inhibition: Advantages and challenges
6. DFT based molecular modelling
7. MD based computational modelling
8. MC simulation based molecular modelling
9. QSAR and Artificial neural network (ANN) based molecular modelling
10. MEPTIC and Machine Learning Approaches of corrosion inhibition
11. Explicit Modelling of Corrosion Inhibition
Part 3. Basic parameters derived from computational modelling
12. Electrochemical principles of corrosion inhibition: fundamental and computational aspects of DFT
13. DFT-based chemical reactivity concepts, calculations, and their application to designing green corrosion inhibitors
14. Theories and radial distribution function of MD and MC simulations
15. Important parameters derived from MC and MD simulations
16. Theories, methods and the parameters of QSAR and ANN
Part 4. Theoretical insight in designing green corrosion inhibitors
17. Theoretical calculations-based results for plan extract as green corrosion inhibitors
18. Aliphatic organic compounds as corrosion inhibitors for ferrous and nonferrous metals
19. Nitrogen containing heterocyclic compounds as green corrosion inhibitors
20. Oxygen containing heterocyclic compounds as green corrosion inhibitors
21. Phosphorus containing molecules as green corrosion inhibitors
22. Sulphur containing heterocyclic compounds as green corrosion inhibitors
23. Carbohydrates and derivatives as green corrosion inhibitors
24. Pharmaceutical drugs as prominent corrosion inhibitors
25. Ionic liquids as green corrosion inhibitors
26. QSAR and ANN based results for designing corrosion inhibitors