Molecular Modeling of Corrosion Processes

Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

In many branches of chemistry, Molecular Modeling is a well-established and powerful tool when complex structures are investigated. This book shows how the method can be successfully applied to inorganic and coordination compounds. In the first part, a general introduction to Molecular Modeling is given, which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability and the approaches being taken to dealing with some of the difficulties encountered in modeling metal complexes. In the third part, the reader is instructed how to apply Molecular Modeling to a new system. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable for everyone working in or entering the field.

Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

Sheds new light on the significance of electrode inhomogeneity and electrochemical heterogeneity A major contribution to the field of electrochemistry, this book—based on a thorough review of the literature and author Yongjun Tan's twenty years of pioneering research—examines electrochemical heterogeneity and its effects on non-uniform electrode processes. The book focuses on localized corrosion, uneven electrodeposition, and non-uniform electrodissolution. Readers will learn all the core fundamentals, experimental methods, and engineering aspects of localized corrosion and other important heterogeneous electrode processes. In particular, readers will learn core methods to quickly calculate corrosion rates and study electrode inhomogeneity and electrochemical heterogeneity. Heterogeneous Electrode Processes and Localized Corrosion begins with a review of homogeneous electrode models and uniform corrosion measurements and then explores probing electrode inhomogeneity, electrochemical heterogeneity, and localized corrosion. Next, the book examines: Visualizing localized corrosion using electrochemically integrated multi-electrode arrays Measuring thermodynamic and kinetic parameters of localized corrosion processes Characterizing inhomogeneity and localized corrosion on coated electrode surfaces Designing experiments to study localized corrosion and its inhibition in inhomogeneous media Sensing localized electrodeposition and electrodissolution Exploring versatile heterogeneous electrode processes Throughout the book, there are case studies with maps that illustrate key aspects of heterogeneous electrode processes. In addition, the author provides plenty of examples that enable readers to fully grasp core concepts of electrochemical heterogeneity and its relationship to non-uniform electrode processes. Reviewing the experimental findings presented in this book, electrochemists will gain a better appreciation and understanding of the fundamental significance of electrode inhomogeneity and electrochemical heterogeneity.

This book provides a complete guide on tools and techniques for modeling of supercritical and subcritical fluid extraction (SSFE) processes and phenomena. It provides details for SSFE from managing the experiments to modeling and optimization. It includes the fundamentals of SSFE as well as the necessary experimental techniques to validate the models. The optimization section includes the use of process simulators, conventional optimization techniques and state-of-the-art genetic algorithm methods. Numerous practical examples and case studies on the application of the modeling and optimization techniques on the SSFE processes are also provided. Detailed thermodynamic modeling with and without co-solvent and non equilibrium system modeling is another feature of the book.

The numerical simulation of manufacturing processes and of their mechanical consequences is of growing interest in industry. However, such simulations need the modeling of couplings between several physical phenomena such as heat transfer, material transformations and solid or fluid mechanics, as well as to be adapted to numerical methodologies. This book gathers a state of the art on how to simulate industrial processes, what data are needed and what numerical simulation can bring. Assembling processes such as welding and friction stir welding, material removal processes, elaboration processes of composite structures, sintering processes, surface-finishing techniques, and thermo-chemical treatments are investigated. This book is the work of a group of researchers who have been working together in this field for more than 12 years. It should prove useful for both those working in industry and those studying the numerical methods applied to multiphysics problems encountered in manufacturing processes.

The numerical simulation of manufacturing processes and of their mechanical consequences is of growing interest in industry. However, such simulations need the modeling of couplings between several physical phenomena such as heat transfer, material transformations and solid or fluid mechanics, as well as to be adapted to numerical methodologies. This book gathers a state of the art on how to simulate industrial processes, what data are needed and what numerical simulation can bring. Assembling processes such as welding and friction stir welding, material removal processes, elaboration processes of composite structures, sintering processes, surface-finishing techniques, and thermo-chemical treatments are investigated. This book is the work of a group of researchers who have been working together in this field for more than 12 years. It should prove useful for both those working in industry and those studying the numerical methods applied to multiphysics problems encountered in manufacturing processes.

Explains why pipeline stress corrosion cracking happens and how it can be prevented Pipelines sit at the heart of the global economy. When they are in good working order, they deliver fuel to meet the ever-growing demand for energy around the world. When they fail due to stress corrosion cracking, they can wreak environmental havoc. This book skillfully explains the fundamental science and engineering of pipeline stress corrosion cracking based on the latest research findings and actual case histories. The author explains how and why pipelines fall prey to stress corrosion cracking and then offers tested and proven strategies for preventing, detecting, and monitoring it in order to prevent pipeline failure. Stress Corrosion Cracking of Pipelines begins with a brief introduction and then explores general principals of stress corrosion cracking, including two detailed case studies of pipeline failure. Next, the author covers: Near-neutral pH stress corrosion cracking of pipelines High pH stress corrosion cracking of pipelines Stress corrosion cracking of pipelines in acidic soil environments Stress corrosion cracking at pipeline welds Stress corrosion cracking of high-strength pipeline steels The final chapter is dedicated to effective management and mitigation of pipeline stress corrosion cracking. Throughout the book, the author develops a number of theoretical models and concepts based on advanced microscopic electrochemical measurements to help readers better understand the occurrence of stress corrosion cracking. By examining all aspects of pipeline stress corrosion cracking—the causes, mechanisms, and management strategies—this book enables engineers to construct better pipelines and then maintain and monitor them to ensure safe, reliable energy supplies for the world.

This book is unique as the first effort to expound on the subject of systematic scaling analysis. Not written for a specific discipline, the book targets any reader interested in transport phenomena and reaction processes. The book is logically divided into chapters on the use of systematic scaling analysis in fluid dynamics, heat transfer, mass transfer, and reaction processes. An integrating chapter is included that considers more complex problems involving combined transport phenomena. Each chapter includes several problems that are explained in considerable detail. These are followed by several worked examples for which the general outline for the scaling is given. Each chapter also includes many practice problems. This book is based on recognizing the value of systematic scaling analysis as a pedagogical method for teaching transport and reaction processes and as a research tool for developing and solving models and in designing experiments. Thus, the book can serve as both a textbook and a reference book.