Computational Modelling and Simulations for Designing of Corrosion Inhibitors

Fundamentals and Realistic Applications

Häftad, Engelska, 2023

Av Dakeshwar Kumar Verma, Chandrabhan Verma, Jeenat Aslam, India) Verma, Dakeshwar Kumar (Department of Chemistry, Government Digvijay Autonomous Postgraduate College, Rajnandgaon, Chhattisgarh, United Arab Emirates) Verma, Chandrabhan (Researcher, Department of Chemical and Petroleum Engineering, Khalifa University, Abu Dhabi, Saudi Arabia) Aslam, Jeenat (Department of Chemistry, College of Science, Taibah University, Yanbu, Al-Madina

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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.

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

Produktinformation

Utgivningsdatum2023-04-24
Mått191 x 235 x 38 mm
Vikt450 g
FormatHäftad
SpråkEngelska
Antal sidor564
FörlagElsevier Science
ISBN9780323951616

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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.

Part 1. Fundamental and Basics of corrosion mechanism1. Corrosion Inhibition: Current trends and challenges2. Theory of Corrosion and Corrosion Inhibition3. Organic corrosion inhibitors4. Deep understanding of corrosion inhibition mechanism based on first-principle calculations5. Molecular modelling in corrosion inhibition assessmentsPart 2. Molecular modelling of corrosion inhibition: Advantages and challenges6. DFT based molecular modelling7. MD based computational modelling8. MC simulation based molecular modelling9. QSAR and Artificial neural network (ANN) based molecular modelling10. MEPTIC and Machine Learning Approaches of corrosion inhibition11. Explicit Modelling of Corrosion InhibitionPart 3. Basic parameters derived from computational modelling12. Electrochemical principles of corrosion inhibition: fundamental and computational aspects of DFT13. DFT-based chemical reactivity concepts, calculations, and their application to designing green corrosion inhibitors14. Theories and radial distribution function of MD and MC simulations15. Important parameters derived from MC and MD simulations16. Theories, methods and the parameters of QSAR and ANNPart 4. Theoretical insight in designing green corrosion inhibitors17. Theoretical calculations-based results for plan extract as green corrosion inhibitors18. Aliphatic organic compounds as corrosion inhibitors for ferrous and nonferrous metals19. Nitrogen containing heterocyclic compounds as green corrosion inhibitors20. Oxygen containing heterocyclic compounds as green corrosion inhibitors21. Phosphorus containing molecules as green corrosion inhibitors22. Sulphur containing heterocyclic compounds as green corrosion inhibitors23. Carbohydrates and derivatives as green corrosion inhibitors24. Pharmaceutical drugs as prominent corrosion inhibitors25. Ionic liquids as green corrosion inhibitors26. QSAR and ANN based results for designing corrosion inhibitors