Download or read book Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation written by Burak T√oz√on and published by . This book was released on 2019 with total page 0 pages. 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.
Download or read book Computational Modelling and Simulations for Designing of Corrosion Inhibitors written by Dakeshwar Kumar Verma and published by Elsevier. This book was released on 2023-04-19 with total page 566 pages. 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
Download or read book Organic Corrosion Inhibitors written by Chandrabhan Verma and published by John Wiley & Sons. This book was released on 2021-09-11 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Corrosion written by Fahmina Zafar and published by BoD – Books on Demand. This book was released on 2022-07-27 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Corrosion in materials is responsible for huge direct as well as indirect losses around the world. To address corrosion, a combinational approach involving molecular simulations of natural inhibitors, pre-structural designs, and the development of traditional but functional polymeric nanocomposites is recommended. This book presents the basics of corrosion from thermodynamic and kinetic points of view, discusses the major driving force behind corrosion, and provides insight into possible remediation techniques.
Download or read book Handbook of Science Engineering of Green Corrosion Inhibitors written by Chandrabhan Verma and published by Elsevier. This book was released on 2021-12-01 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook of Science and Engineering of Green Corrosion Inhibitors wraps up new developments in green corrosion inhibitors and their current applications. The book provides a comprehensive overview of green corrosion inhibitors such as plant extracts, chemical medicines, natural polymers, synthetic green compounds, carbohydrates, amino acids, oleochemicals etc. that can cost-effectively minimize corrosive damage. It handles several green compounds that are used as anticorrosive materials for different metals and alloys in a versatile corrosive environment. Handbook of Science and Engineering of Green Corrosion Inhibitors addresses fundamental characteristics of green corrosion inhibition. It deals with the economic impact of corrosion, forms of corrosion and its assessment and classification of corrosion inhibitors. The book covers a broad range of applications in green corrosion inhibition and concludes with new emerging trends in corrosion protection such as high temperature corrosion and its protection and nanomaterials as corrosion inhibitors. Provides an overview of environmentally sustainable (green) corrosion inhibitors utilized in modern industrial platforms Evaluates corrosion inhibitors as prime option for sustainable and transformational opportunities Serves as a valuable reference for scientists and engineers who are searching modern design for corrosion inhibitors Covers both synthetic and natural environmental-friendly corrosion inhibitors
Download or read book Molecular Modeling of Corrosion Processes written by Christopher D. Taylor and published by John Wiley & Sons. This book was released on 2015-04-27 with total page 273 pages. 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
Download or read book Application of Molecular Simulations and Machine Learning Methods to Study Biological and Metallic Interfaces in Aqueous Environment written by Mohammadreza Aghaaminiha and published by . This book was released on 2021 with total page 159 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) simulation is a computational methodology to probe molecular-level details of physical systems. In MD, the motion of molecules is simulated and from the molecular trajectories, thermodynamic and kinetic properties are ascertained. Machine learning (ML) techniques are a set of computational tools that allow us to identify complex, non-linear relationships in data. ML methods are particularly useful when a system property of interest depends on a large number of variables, and there are no accurate physics-based models relating the property of interest to the variables. ML methods rely on the availability of large datasets to tease out the relationships between the variables. In this research, we have employed MD simulations to study the structural and thermodynamical properties of the simplified plasma membrane of eukaryotic cells, known as the lipid bilayer. We have applied ML methods to study the phase diagram of lipids. Furthermore, we have used ML methods for various corrosion-related applications. By studying asymmetric lipid bilayers using MD simulations, we have shown that in equimolar, asymmetric lipid bilayers, the two leaflets of the bilayer are in tensile and compressive mechanical stress. In response, cholesterol molecules redistribute between the leaflets to relieve these stresses. As a result, the distribution of cholesterol molecules depends on the relative ordering of lipids in the two leaflets. We show that there is a quantitative relationship between cholesterol distribution and the ordering of lipids. We have also studied the distribution of cholesterol molecules in lipid bilayers as a function of temperature and phase of the lipids. We have applied ML to study phase behavior in three-component lipid mixtures and have shown that trained ML methods are quite effective in reproducing the phase diagram of lipids. Furthermore, we have applied ML tools to model the time-dependent corrosion rate of mild steel in presence of corrosion inhibitors injected in different doses and dose schedules. We find that trained ML methods are quite effective in modeling the entire kinetics of the time-dependent corrosion rates.
Download or read book Theory and Applications of Green Corrosion Inhibitors written by Inamuddin and published by Materials Research Forum LLC. This book was released on 2021-01-05 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation written by Ambrish Singh and published by . This book was released on 2020 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of computational chemistry as a tool in the design and development of organic corrosion inhibitors has been greatly enhanced by the development of density functional theory (DFT) and Molecular dynamic simulation (MD). Experimentally corrosion inhibitor development requires lots of money and time. Thus, in the era of hardware and software development, corrosion scientist can select a potential inhibitor on the basis of theoretical analysis of molecular properties of inhibitor molecules, which have reduced the cost. DFT and MD are capable to accurately predict the inhibition characteristics of inhibitor molecules using molecular/electronic properties and reactivity indices. The purpose of this book chapter is to summarize some important features related to DFT and MD, giving a brief background to the selected DFT/MD-based chemical reactivity concepts, calculations and their applications to organic corrosion inhibitor design. The impact of this book chapter is to illustrate the enormous power of DFT and MD.
Download or read book Handbook of Research on Corrosion Sciences and Engineering written by El Kacimi, Younes and published by IGI Global. This book was released on 2023-05-09 with total page 706 pages. Available in PDF, EPUB and Kindle. Book excerpt: The climate change crisis presents a multi-dimensional challenge to the development of the built environment. With finite global resources and increasingly unpredictable climate patterns, the need to improve our understanding of sustainable practices and materials for construction has never been more pressing. The Handbook of Research on Corrosion Sciences and Engineering aims to shed light on the recent developments in the usage of sustainable materials to protect metallic materials against corrosion and provides emerging research exploring the theoretical and practical aspects of corrosion engineering science and technology. Covering key topics such as machine learning, smart coating, sustainability, and artificial intelligence, this major reference work is ideal for construction workers, industry professionals, researchers, academicians, scholars, practitioners, instructors, and students.
Download or read book Organic Corrosion Inhibitors written by Chandrabhan Verma and published by John Wiley & Sons. This book was released on 2021-12-02 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Eco Friendly Corrosion Inhibitors written by Lei Guo and published by Elsevier. This book was released on 2022-06-21 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Eco-Friendly Corrosion Inhibitors: Principles, Designing, and Applications wraps up new developments in corrosion inhibitors and their current applications in real-life environments such as in strong acidic pickling and petroleum-based liquids. The book covers several types of environmentally-friendly corrosion inhibitors in detail. In addition, it highlights both established research and technology on industrial scale corrosion inhibitors and their rapidly emerging aspects and future research directions. Provides fundamental basics and applied practices of corrosion prevention at industrial scale Serves as a valuable reference for scientists and engineers who are searching modern design for industrial scale corrosion inhibitors Focuses on the most advanced industrial scale corrosion inhibitors, including current challenges during manufacturing Includes up-to-date reference material such as websites of interest and information about the latest research
Download or read book Sustainable Food Waste Management written by Ruby Aslam and published by Springer Nature. This book was released on with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Sustainable Corrosion Inhibitors I written by Chaudhery Mustansar Hussain and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book is about Sustainable Corrosion Inhibitors"--
Download or read book Corrosion Inhibitors Principles and Recent Applications written by Mahmood Aliofkhazraei and published by BoD – Books on Demand. This book was released on 2018-04-04 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: To protect metals or alloys from corrosion, some methods can be used such as isolating the structure from the aggressive media or compensating the loss of electrons from the corroded structure. The use of corrosion inhibitors may include organic and inorganic compounds that adsorb on the metallic structure to isolate it from its surrounding media to decrease oxidation-reduction processes. This book collects new developments about corrosion inhibitors and their recent applications.
Download or read book Corrosion Science written by Savas Kaya and published by CRC Press. This book was released on 2023-12-04 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: Corrosion studies have attracted considerable interest in the areas of materials chemistry and industrial chemistry, as it affects the direct and indirect costs of industry, leading to huge economic setbacks due to the need for repair, maintenance, and even shutdowns due corrosion damage. This new volume is a comprehensive resource that presents new and up-to-date, theoretical, and experimental corrosion inhibition studies. Corrosion Science: Theoretical and Practical Applications provides an introduction and overview of corrosion science and presents theoretical and experimental studies to mitigate damage from corrosion. Taking an interdisciplinary perspective, this volume is a rich resource of studies and experiments toward solutions that are cost-effective, environmentally friendly, and low in maintenance. The chapters cover an array of topics on the study of corrosion science, exploring different types of materials and various methods of corrosion inhibition. Topics include the use of oil and plant extracts, the application of density functional theory to study anticorrosiove effects, the use of infrared spectroscopy, the introduction of new hybrid sol-gel coatings, an atomistic simulation method, a dynamic electrochemical impedance spectroscopy (DEIS) technique, and much more. This book offers important information on the mechanisms of corrosion science in theory and practice as well as a wealth of corrosion prevention and protection methods.
Download or read book The Waterborne Symposium written by James Wayne Rawlins and published by DEStech Publications, Inc. This book was released on 2012 with total page 673 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains dozens of original investigations into the materials, chemistry, formulation and applications of waterborne coatings.
