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Computational Modelling and Simulations for Designing of Corrosion Inhibitors

Fundamentals and Realistic Applications

  • 1st Edition - April 19, 2023
  • Latest edition
  • Editors: Dakeshwar Kumar Verma, Chandrabhan Verma, Jeenat Aslam
  • Language: English

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

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.

Key features

  • Covers basic, fundamental principles, advantages, parameters, and applications of computational and molecular modeling for designing potential corrosion inhibitors for metals and alloys
  • Describes advancements of computational modeling for the design of organic corrosion inhibitors and applications in electrochemical engineering and materials science
  • Focuses on the most advanced applications in industry-oriented fields, including current challenges
  • Includes websites of interest and information about the latest research

Readership

Chemical engineers, chemists, corrosion chemists, metallurgists and material scientists working in R&D and academia working on corrosion inhibition mechanism systems at atomistic and molecular level

Students, scientists, college and university professors, research professionals, technology investors and developers, research enterprises, R&D and defense research laboratories, academic and research libraries in the fields of electrochemical engineering, corrosion science, materials science and engineering, energy, environment, chemistry, colloid science, etc.
Libraries in universities and industrial institutions, government and independent institutes, individual research groups and scientists working in the field of corrosion inhibition systems

Table of contents

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

Product details

  • Edition: 1
  • Latest edition
  • Published: April 24, 2023
  • Language: English

About the editors

DV

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

CV

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

JA

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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