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Molecular Modeling of Corrosion Processes

Molecular Modeling of Corrosion Processes
Author: Christopher D. Taylor
Publisher: John Wiley & Sons
Total Pages: 276
Release: 2015-05-26
Genre: Science
ISBN: 1119057647

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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

Molecular Modeling of Corrosion Processes
Author: Christopher D. Taylor
Publisher: John Wiley & Sons
Total Pages: 273
Release: 2015-04-27
Genre: Science
ISBN: 1119057604

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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 Modelling Quantum Chemical Studies and Corrosion Inhibitors

Molecular Modelling Quantum Chemical Studies and Corrosion Inhibitors
Author: Ahmed Chetouani
Publisher: LAP Lambert Academic Publishing
Total Pages: 176
Release: 2013
Genre:
ISBN: 9783659398056

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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.


Computational Modelling and Simulations for Designing of Corrosion Inhibitors

Computational Modelling and Simulations for Designing of Corrosion Inhibitors
Author: Dakeshwar Kumar Verma
Publisher: Elsevier
Total Pages: 566
Release: 2023-04-19
Genre: Technology & Engineering
ISBN: 0323951627

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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


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

Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation
Author: Burak T√oz√on
Publisher:
Total Pages: 0
Release: 2019
Genre: Electronic books
ISBN:

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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.


Recent Developments in Analytical Techniques for Corrosion Research

Recent Developments in Analytical Techniques for Corrosion Research
Author: Ihsan ulhaq Toor
Publisher:
Total Pages: 0
Release: 2022
Genre:
ISBN: 9783030891022

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This book covers a wide range of advanced analytical tools, from electrochemical to in-situ/ex-situ material characterization techniques, as well as the modeling of corrosion systems to foster understanding and prediction. When used properly, these tools can enrich our understanding of material performance (metallic materials, coatings, inhibitors) in various environments/contexts (aqueous corrosion, high-temperature corrosion). The book encourages researchers to develop new corrosion-resistant materials and supports them in devising suitable asset integrity strategies. Offering a valuable resource for researchers, industry professionals, and graduate students alike, the book shows them how to apply these valuable analytical tools in their work. .


Multiscale Modeling for Process Safety Applications

Multiscale Modeling for Process Safety Applications
Author: Arnab Chakrabarty
Publisher: Butterworth-Heinemann
Total Pages: 446
Release: 2015-11-29
Genre: Technology & Engineering
ISBN: 0123972833

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Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader


Oilfield Microbiology

Oilfield Microbiology
Author: Torben Lund Skovhus
Publisher: CRC Press
Total Pages: 308
Release: 2019-03-29
Genre: Science
ISBN: 135167496X

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Microorganisms can be both beneficial and harmful to the oil and gas industry and therefore there is an increasing need for the oil industry to characterize, quantify and monitor microbial communities in real time. Oilfield Microbiology offers a fundamental insight into how molecular microbiological methods have enabled researchers in the field to analyze and quantify in situ microbial communities and their activities in response to changing environmental conditions. Such information is fundamental to the oil industry to employ more directed, cost-effective strategies to prevent the major problems associated with deleterious microbial activities (e.g., souring and biocorrosion), as well as to encourage beneficial microbe activity (e.g. oil bioremediation). The aim of the book is to understand how the technological advances in molecular microbiological methods over the last two decades are now being utilized by the oil industry to address the key issues faced by the sector. This book contains a comprehensive collection of chapters written by invited experts in the field from academia and industry and provides a solid foundation of the importance of microbes to the oil and gas industry. It is aimed at microbial ecologists, molecular biologists, operators, engineers, chemists, and academics involved in the sector.


Recent Developments in Analytical Techniques for Corrosion Research

Recent Developments in Analytical Techniques for Corrosion Research
Author: Ihsan ulhaq Toor
Publisher: Springer Nature
Total Pages: 304
Release: 2022-01-04
Genre: Technology & Engineering
ISBN: 3030891011

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This book covers a wide range of advanced analytical tools, from electrochemical to in-situ/ex-situ material characterization techniques, as well as the modeling of corrosion systems to foster understanding and prediction. When used properly, these tools can enrich our understanding of material performance (metallic materials, coatings, inhibitors) in various environments/contexts (aqueous corrosion, high-temperature corrosion). The book encourages researchers to develop new corrosion-resistant materials and supports them in devising suitable asset integrity strategies. Offering a valuable resource for researchers, industry professionals, and graduate students alike, the book shows them how to apply these valuable analytical tools in their work.


Surface Chemistry of Aqueous Corrosion Processes

Surface Chemistry of Aqueous Corrosion Processes
Author: E. McCafferty
Publisher: Springer
Total Pages: 96
Release: 2015-02-17
Genre: Science
ISBN: 3319156489

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This SpringerBrief utilizes a surface chemistry/physical chemistry approach toward the study of aqueous corrosion processes. The book starts with a timely and in-depth review of Acid-Base Properties of Surface Oxide Films. Acid-base properties are significant in various surface phenomena such as general and localized corrosion, corrosion inhibition by organic molecules, and the adhesion of organic polymers to oxide-covered metals. This review also discusses the relationship between the two measures of surface charge, the isoelectric point of the oxide film and the potential of zero charge of the oxide-covered metal. Other topics included are capillarity and corrosion, corrosion inhibition, passivity of Fe-Cr and Fe-Cr-Ni alloys, the uptake of chloride Ions and the pitting of aluminum, and the formation of water films on the iron oxide surface.