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.

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

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

Organic Corrosion Inhibitors

Organic Corrosion Inhibitors
Author: Chandrabhan Verma
Publisher: John Wiley & Sons
Total Pages: 530
Release: 2021-09-11
Genre: Technology & Engineering
ISBN: 1119794501

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Provides comprehensive coverage of organic corrosion inhibitors used in modern industrial platforms, including current developments in the design of promising classes of organic corrosion inhibitors Corrosion is the cause of significant economic and safety-related problems that span across industries and applications, including production and processing operations, transportation and public utilities infrastructure, and oil and gas exploration. The use of organic corrosion inhibitors is a simple and cost-effective method for protecting processes, machinery, and materials while remaining environmentally acceptable. Organic Corrosion Inhibitors: Synthesis, Characterization, Mechanism, and Applications provides up-to-date coverage of all aspects of organic corrosion inhibitors, including their fundamental characteristics, synthesis, characterization, inhibition mechanism, and industrial applications. Divided into five sections, the text first covers the basics of corrosion and prevention, experimental and computational testing, and the differences between organic and inorganic corrosion inhibitors. The next section describes various heterocyclic and non-heterocyclic corrosion inhibitors, followed by discussion of the corrosion inhibition characteristics of carbohydrates, amino acids, and other organic green corrosion inhibitors. The final two sections examine the corrosion inhibition properties of carbon nanotubes and graphene oxide, and review the application of natural and synthetic polymers as corrosion inhibitors. Featuring contributions by leading researchers and scientists from academia and industry, this authoritative volume: Discusses the latest developments and issues in the area of corrosion inhibition, including manufacturing challenges and new industrial applications Explores the development and implementation of environmentally-friendly alternatives to traditional toxic corrosion inhibitors Covers both established and emerging classes of corrosion inhibitors as well as future research directions Describes the anticorrosive mechanisms and effects of acyclic, cyclic, natural, and synthetic corrosion inhibitors Offering an interdisciplinary approach to the subject, Organic Corrosion Inhibitors: Synthesis, Characterization, Mechanism, and Applications is essential reading for chemists, chemical engineers, researchers, industry professionals, and advanced students working in fields such as corrosion inhibitors, corrosion engineering, materials science, and applied chemistry.

Electrochemical, Quantum Chemical Calculation and Molecular Dynamic Simulation Studies on Some Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Medium

Electrochemical, Quantum Chemical Calculation and Molecular Dynamic Simulation Studies on Some Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Medium
Author:
Publisher:
Total Pages: 251
Release: 2015
Genre: Electronic dissertations
ISBN:

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Electrochemical -- Quantum chemistry -- Molecular structure -- Electrochemical analysis.

Theory and Applications of Green Corrosion Inhibitors

Theory and Applications of Green Corrosion Inhibitors
Author: Inamuddin
Publisher: Materials Research Forum LLC
Total Pages: 288
Release: 2021-01-05
Genre: Technology & Engineering
ISBN: 1644901048

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The book presents theoretical insights, characterization tools and mechanisms of green corrosion inhibitors and their industrial applications in areas such as reinforced concrete, coating, aircraft, oil and gas, acid pickling, water industry and the protection of metals and alloys used in electronic devices. Keywords: Biocorrosion Prevention, Green Corrosion Inhibitors, Corrosion Prevention of Metals & Alloys, Corrosion Inhibitors for Concrete, Corrosion Prevention for Electronic Devices, Biological Wastes, Biodegradable Plants, Smart Coatings, Quantum Chemistry, Molecular Dynamics, Simulation, Quantitative Structure Activity Relationship (QSAR), Pyrazine Corrosion Inhibitors.

Sustainable Corrosion Inhibitors

Sustainable Corrosion Inhibitors
Author: Inamuddin
Publisher: Materials Research Forum LLC
Total Pages: 232
Release: 2021-08-05
Genre: Technology & Engineering
ISBN: 164490148X

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The book presents the current status of corrosion inhibitor technology. A special focus is placed on various types of green corrosion inhibitors and their applications. Keywords: Green Corrosion Inhibitors, Sustainable Corrosion Inhibitors, Green Organic Inhibitors, Inhibitors from Biomass and Natural Sources, Polysaccharide, Applications for Concrete, Coatings, Copper and Copper Alloys, Corrosion Control in Conventional and Monolithic Metals.

Corrosion Mechanisms in Theory and Practice

Corrosion Mechanisms in Theory and Practice
Author: Philippe Marcus
Publisher: CRC Press
Total Pages: 760
Release: 2002-07-24
Genre: Mathematics
ISBN: 9780203909188

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Called "a useful contribution to the current litereture on corrosion science, engineering, and technology" by Corrosion Review, this book offers real-world applications and problem-solving techniques to reduce the occurrence of pits, cracks, and deterioration in industrial, automotive, marine, and electronic structures. It details the electrochemic

Introduction to Corrosion Science

Introduction to Corrosion Science
Author: E. McCafferty
Publisher: Springer Science & Business Media
Total Pages: 583
Release: 2010-01-04
Genre: Science
ISBN: 1441904549

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This textbook is intended for a one-semester course in corrosion science at the graduate or advanced undergraduate level. The approach is that of a physical chemist or materials scientist, and the text is geared toward students of chemistry, materials science, and engineering. This textbook should also be useful to practicing corrosion engineers or materials engineers who wish to enhance their understanding of the fundamental principles of corrosion science. It is assumed that the student or reader does not have a background in electrochemistry. However, the student or reader should have taken at least an undergraduate course in materials science or physical chemistry. More material is presented in the textbook than can be covered in a one-semester course, so the book is intended for both the classroom and as a source book for further use. This book grew out of classroom lectures which the author presented between 1982 and the present while a professorial lecturer at George Washington University, Washington, DC, where he organized and taught a graduate course on “Environmental Effects on Materials.” Additional material has been provided by over 30 years of experience in corrosion research, largely at the Naval Research Laboratory, Washington, DC and also at the Bethlehem Steel Company, Bethlehem, PA and as a Robert A. Welch Postdoctoral Fellow at the University of Texas. The text emphasizes basic principles of corrosion science which underpin extensions to practice.