Download or read book Molecular Modelling Quantum Chemical Studies and Corrosion Inhibitors written by Ahmed Chetouani and published by LAP Lambert Academic Publishing. This book was released on 2013 with total page 176 pages. 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.
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 2015-05-26 with total page 276 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 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 Electrochemical Quantum Chemical Calculation and Molecular Dynamic Simulation Studies on Some Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Medium written by and published by . This book was released on 2015 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemical -- Quantum chemistry -- Molecular structure -- Electrochemical analysis.
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 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 Quantum Mechanical Molecular Mechanical Approaches for the Investigation of Chemical Systems Recent Developments and Advanced Applications written by Thomas S. Hofer and published by Frontiers Media SA. This book was released on 2018-11-28 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt: The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.
Download or read book Molecular Structure and Properties written by Geoffrey Allen and published by . This book was released on 1972 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Sustainable Corrosion Inhibitors written by Inamuddin and published by Materials Research Forum LLC. This book was released on 2021-08-05 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Download or read book Electrochemical Quantum Chemical Calculation Qsar and Molecular Dynamics Simulation Studies on Some Carbazole Derivatives as Corrosion and Biocorrosion Inhibitors for Mild Steel in Acidic Medium written by and published by . This book was released on 2017 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemical -- Quantum chemical calculation -- Qsar -- Molecular dynamics simulation studies -- Carbazole derivatives -- Corrosion -- Biocorrosion inhibitors -- Mild steel -- Acidic medium.
Download or read book Multi scale Quantum Models for Biocatalysis written by Darrin M. York and published by Springer Science & Business Media. This book was released on 2009-05-30 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.
Download or read book Polymeric Materials in Corrosion Inhibition written by Saviour A. Umoren and published by Elsevier. This book was released on 2022-06-01 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymeric Materials in Corrosion Inhibition: Fundamentals and Applications brings together the very latest information and techniques in the preparation and application of a broad range of polymeric materials as corrosion inhibitors in diverse corrosive environments. Sections introduce the fundamentals of polymeric materials, corrosion and corrosion inhibitors and include methodical coverage of polymers as corrosion inhibitors, with separate sections for natural and synthetic polymers. Each chapter guides the reader through the synthesis, properties and application of a specific polymer for corrosion inhibition, including an analysis of advantages and disadvantages and guidance on methods for improved performance. Final chapter cover other important aspects and developments, including adsorption mechanisms, quantum chemical calculations, molecular dynamics and simulations. This is a valuable reference for researchers and advanced students across a range of disciplines, including polymer science, corrosion, electrochemistry, materials science, chemical engineering, and petroleum engineering. Introduces the fundamentals of polymeric materials, applications of polymers, corrosion and corrosion inhibition Provides thorough, systematic coverage of their synthesis, characterization and application, all organized by polymer category Explores advantages and disadvantages of polymers in corrosion inhibition, along with methods to improve performance
Download or read book Atomistic Approaches in Modern Biology written by Markus Reiher and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts
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 Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2012-09 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current chemical modelling methods and applications.
Download or read book Heterocyclic Organic Corrosion Inhibitors written by Mumtaz A. Quraishi and published by Elsevier. This book was released on 2020-03-07 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: Heterocyclic Organic Corrosion Inhibitors: Principles and Applications aims to comprehend the synthesis and application of organic heterocyclic compounds as corrosion inhibitors in various corrosive environments. Considering the high importance of corrosion inhibitor development for different industries, the book provides the fundamentals and most recent advancements in this field. The book is an indispensable reference tool for industrialists and academicians working in the field of corrosion protection. Provides a systematic overview of fundamentals and current advancements Acts as a primary reference for beginner researchers in this arena Presents a handy reference tool to different chemical industries Covers fundamentals, industrial applications and most recent advancements in this area
