Computational Modelling and Simulations for Designing of Corrosion Inhibitors : Fundamentals and Realistic Applications

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Computational Modelling and Simulations for Designing of Corrosion Inhibitors : Fundamentals and Realistic Applications

Verma, Dakeshwar Kumar (EDT)/ Verma, Chandrabhan (EDT)/ Aslam, Jeenat (EDT)

ウェブストア価格 ¥47,203（本体¥42,912）
Elsevier - Health Sciences Division（2023/04発売）
外貨定価 US$ 225.00
ポイント 429pt

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製本 Paperback:紙装版/ペーパーバック版／ページ数 564 p.
言語 ENG
商品コード 9780323951616
DDC分類 620.11223

Full 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.

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