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Molecular Modeling of Corrosion Processes

2015-05-26 Science
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Release : 2015-05-26
Genre : Science
Kind : eBook
Book Rating : 647/5 ( reviews)

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Book Synopsis Molecular Modeling of Corrosion Processes by : Christopher D. Taylor

Download or read book Molecular Modeling of Corrosion Processes written by Christopher D. Taylor. This book was released on 2015-05-26. Available in PDF, EPUB and Kindle. Book excerpt: Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Molecular Modeling of Corrosion Processes

2015-04-27 Science
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Release : 2015-04-27
Genre : Science
Kind : eBook
Book Rating : 604/5 ( reviews)

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Book Synopsis Molecular Modeling of Corrosion Processes by : Christopher D. Taylor

Download or read book Molecular Modeling of Corrosion Processes written by Christopher D. Taylor. This book was released on 2015-04-27. Available in PDF, EPUB and Kindle. Book excerpt: Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Computational Modelling and Simulations for Designing of Corrosion Inhibitors

2023-04-19 Technology & Engineering
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Release : 2023-04-19
Genre : Technology & Engineering
Kind : eBook
Book Rating : 627/5 ( reviews)

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Book Synopsis Computational Modelling and Simulations for Designing of Corrosion Inhibitors by : Dakeshwar Kumar Verma

Download or read book Computational Modelling and Simulations for Designing of Corrosion Inhibitors written by Dakeshwar Kumar Verma. This book was released on 2023-04-19. Available in PDF, EPUB and Kindle. Book excerpt: 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

Molecular Modelling Quantum Chemical Studies and Corrosion Inhibitors

2013
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Release : 2013
Genre :
Kind : eBook
Book Rating : 056/5 ( reviews)

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Book Synopsis Molecular Modelling Quantum Chemical Studies and Corrosion Inhibitors by : Ahmed Chetouani

Download or read book Molecular Modelling Quantum Chemical Studies and Corrosion Inhibitors written by Ahmed Chetouani. This book was released on 2013. Available in PDF, EPUB and Kindle. Book excerpt: The corrosion is an (unwanted) reaction of materials with substances present in their environment. In the case of iron this reaction becomes visible for instance when rust forms. The reasons for this corrosion are diverse and are covered very extensively in the literature. The study of corrosion processes and their inhibition by organic inhibitors is a very active field of research. The presence of actives centres in the molecular structure has a major effect on the inhibition efficiency and consequently on the phenomenon of adsorption on some metals surface. The inhibition effect mainly depends on some physicochemical and electronic properties of the inhibitor which relate to its functional groups, steric effects, electronic density of donor atoms, and orbital character of donating electrons. Corrosion inhibition of has been elucidated by means of theory DFT-derived reactivity indexes. The calculated quantum chemical parameters have already proven to be very useful in determining the molecular structure as well as elucidating the electronic structure and reactivity. Thus, it has become a common practice to carry out quantum chemical calculations in corrosion inhibition studies.

Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation

2019 Electronic books
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Release : 2019
Genre : Electronic books
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Book Synopsis Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation by : Burak T√oz√on

Download or read book Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation written by Burak T√oz√on. This book was released on 2019. Available in PDF, EPUB and Kindle. Book excerpt: Many experts working in the field of corrosion work in laboratories experimentally with long-term procedures and high costs by making changes in the structures of new corrosion inhibitors or existing inhibitors. Advances in computational chemistry and computer software in recent years combine corrosion prevention studies with theoretical chemistry, enabling fast, cheap and highly accurate research. Researchers working in this field can now predict the electronic, molecular and adsorption properties of anti-corrosion molecules at the molecular level with density functional theory (DFT) and Molecular Dynamics Simulation. This section includes: introduction, corrosion mechanisms, introduction to corrosion inhibitors, density functional theory (DFT) and corrosion applications, Molecular Dynamics Simulation, DFT and Molecular Dynamics Simulation applications of the effectiveness of the selected corrosion inhibitor and results. The theoretical data obtained by both the DFT approach and the molecular dynamics simulation approach showed that the corrosion inhibition efficiency order against iron corrosion for the studied Schiff bases and derivatives can be presented as: DBAMTT> SAMTT> AMTT. HOMO energy value of DBAMTT has ,àí8,18144, HOMO energy value of SAMTT has ,àí8,09001, and AMTT has ,àí8,01518 in HF/6,Äì31++G** basis set.

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