Computational Modelling And Simulations For Designing Of Corrosion Inhibitors

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

Phytochemistry in Corrosion Science covers the use of plant extracts/phytochemicals in corrosion mitigation with industrial applications. It explores innovative and characterization approaches toward the utilization of plant extracts and their phytochemicals as potential corrosion inhibitors for several metals and their alloys. Providing a comprehensive overview of the green aspects of plant extracts as corrosion inhibitors, this book discusses the preparation of aqueous and organic phase extracts, and their advantages, disadvantages, and use for different aggressive media. It also examines aqueous and organic extracts that have been successfully used as corrosion inhibitors for various metals and electrolyte combinations. This book will be a useful reference for undergraduate and graduate students and academic researchers in the fields of phytochemistry, corrosion science and engineering, environmental science, chemical engineering, green chemistry, and mechanical/industrial engineering.

Nanofluids for Large-Scale Industrial Applications examines the challenges and current progress towards large-scale industrial application of nanofluids, summarizing and bringing together varied current research strands and providing potential solutions pertaining to the scientific, economic, and social barriers that currently exist. Opening with an introduction to nanofluid synthesis, types, and properties, this book traverses the potential large-scale applications and commercialisation of nanofluids in industrial heating/cooling, solar energy systems, refrigeration systems, automotive systems, and various chemical processes and manufacturing systems. This book provides knowledge of a vast area of applications of nanofluids in industries. Thus, it also has potential to encourage and trigger the minds of researchers to discover more about nanofluids, investigate the gaps, overcome the challenges, and provide future directions for newer applications and develop nanofluids further. The book is written chiefly for graduate/postdoc level students and researchers/academics teaching or studying in chemical and thermal engineering and who are focused on heat transfer enhancement, thermal energy, nanofluids, and nano-enhanced energy systems such as solar thermal systems. Examines the challenges and current progress towards implementing large-scale industrial application of nanofluids Addresses current gaps in research, explores challenges and controversies as well as weaknesses and strengths versus alternative solutions Aims to bridge the gap between fundamental research and potential industrial-scale utilization in the future by providing pathways towards convenient and sustainable scale-up Meets a need to compile all current information and knowledge from studies and research related to large-scale nanofluids applications in one single resource

In the rapidly evolving landscape of industrial activities, artificial intelligence (AI) has emerged as a powerful force driving transformative change. Among its many applications, AI has proven to be instrumental in reducing processing costs associated with optimization challenges. The intersection of AI with optimization and multi-criteria decision making (MCDM) techniques has led to practical solutions in diverse fields such as manufacturing, transportation, finance, economics, and artificial intelligence. Using Traditional Design Methods to Enhance AI-Driven Decision Making delves into a wide array of topics related to optimization, decision-making, and their applications. Drawing on foundational contributions, system developments, and innovative techniques, the book explores the synergy between traditional design methods and AI-driven decision-making approaches. The book is ideal for higher education faculty and administrators, students of higher education, librarians, researchers, graduate students, and academicians. Contributors are invited to explore a wide range of topics, including the role of AI-driven decision-making in leadership, trends in AI-driven decision-making in Industry 5.0, applications in various industries such as manufacturing, transportation, healthcare, and banking services, as well as AI-driven optimization in mechanical engineering and materials.

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

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.

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