Author: Beena Rai Publisher: CRC Press ISBN: 1439840784 Category : Science Languages : en Pages : 400
Book Description
Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
Author: Dominik Marx Publisher: Cambridge University Press ISBN: 1139477196 Category : Science Languages : en Pages : 503
Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author: Defang Ouyang Publisher: John Wiley & Sons ISBN: 1118573994 Category : Science Languages : en Pages : 350
Book Description
Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
Author: Reza Rezaee Publisher: John Wiley & Sons ISBN: 1119039207 Category : Technology & Engineering Languages : en Pages : 420
Book Description
Provides comprehensive information about the key exploration, development and optimization concepts required for gas shale reservoirs Includes statistics about gas shale resources and countries that have shale gas potential Addresses the challenges that oil and gas industries may confront for gas shale reservoir exploration and development Introduces petrophysical analysis, rock physics, geomechanics and passive seismic methods for gas shale plays Details shale gas environmental issues and challenges, economic consideration for gas shale reservoirs Includes case studies of major producing gas shale formations
Author: Zhiming M. Wang Publisher: Springer Science & Business Media ISBN: 1461494729 Category : Technology & Engineering Languages : en Pages : 392
Book Description
Nanodroplets, the basis of complex and advanced nanostructures such as quantum rings, quantum dots and quantum dot clusters for future electronic and optoelectronic materials and devices, have attracted the interdisciplinary interest of chemists, physicists and engineers. This book combines experimental and theoretical analyses of nanosized droplets which reveal many attractive properties. Coverage includes nanodroplet synthesis, structure, unique behaviors and their nanofabrication, including chapters on focused ion beam, atomic force microscopy, molecular beam epitaxy and the "vapor-liquid- solid" route. Particular emphasis is given to the behavior of metallic nanodroplets, water nanodroplets and nanodroplets in polymer and metamaterial nanocomposites. The contributions of leading scientists and their research groups will provide readers with deeper insight into the chemical and physical mechanisms, properties, and potential applications of various nanodroplets.
Author: Emad Walid Al Shalabi Publisher: Gulf Professional Publishing ISBN: 0128136057 Category : Technology & Engineering Languages : en Pages : 179
Book Description
Low Salinity and Engineered Water Injection for Sandstone and Carbonate Reservoirs provides a first of its kind review of the low salinity and engineered water injection (LSWI/EWI) techniques for today's more complex enhanced oil recovery methods. Reservoir engineers today are challenged in the design and physical mechanisms behind low salinity injection projects, and to date, the research is currently only located in numerous journal locations. This reference helps readers overcome these challenging issues with explanations on models, experiments, mechanism analysis, and field applications involved in low salinity and engineered water. Covering significant laboratory, numerical, and field studies, lessons learned are also highlighted along with key areas for future research in this fast-growing area of the oil and gas industry. After an introduction to its techniques, the initial chapters review the main experimental findings and explore the mechanisms behind the impact of LSWI/EWI on oil recovery. The book then moves on to the critical area of modeling and simulation, discusses the geochemistry of LSWI/EWI processes, and applications of LSWI/EWI techniques in the field, including the authors' own recommendations based on their extensive experience. It is an essential reference for professional reservoir and field engineers, researchers and students working on LSWI/EWI and seeking to apply these methods for increased oil recovery. - Teaches users how to understand the various mechanisms contributing to incremental oil recovery using low salinity and engineering water injection (LSWI/EWI) in sandstones and carbonates - Balances guidance between designing laboratory experiments, to applying the LSWI/EWI techniques at both pilot-scale and full-field-scale for real-world operations - Presents state-of-the-art approaches to simulation and modeling of LSWI/EWI
Author: National Academies of Sciences, Engineering, and Medicine Publisher: National Academies Press ISBN: 030949382X Category : Medical Languages : en Pages : 291
Book Description
Legionnaires' disease, a pneumonia caused by the Legionella bacterium, is the leading cause of reported waterborne disease outbreaks in the United States. Legionella occur naturally in water from many different environmental sources, but grow rapidly in the warm, stagnant conditions that can be found in engineered water systems such as cooling towers, building plumbing, and hot tubs. Humans are primarily exposed to Legionella through inhalation of contaminated aerosols into the respiratory system. Legionnaires' disease can be fatal, with between 3 and 33 percent of Legionella infections leading to death, and studies show the incidence of Legionnaires' disease in the United States increased five-fold from 2000 to 2017. Management of Legionella in Water Systems reviews the state of science on Legionella contamination of water systems, specifically the ecology and diagnosis. This report explores the process of transmission via water systems, quantification, prevention and control, and policy and training issues that affect the incidence of Legionnaires' disease. It also analyzes existing knowledge gaps and recommends research priorities moving forward.
Author: Bruce J Berne Publisher: World Scientific ISBN: 9814496057 Category : Science Languages : en Pages : 881
Book Description
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Author: Publisher: ISBN: Category : Engineering Languages : en Pages : 2398
Book Description
Since its creation in 1884, Engineering Index has covered virtually every major engineering innovation from around the world. It serves as the historical record of virtually every major engineering innovation of the 20th century. Recent content is a vital resource for current awareness, new production information, technological forecasting and competitive intelligence. The world?s most comprehensive interdisciplinary engineering database, Engineering Index contains over 10.7 million records. Each year, over 500,000 new abstracts are added from over 5,000 scholarly journals, trade magazines, and conference proceedings. Coverage spans over 175 engineering disciplines from over 80 countries. Updated weekly.
Author: Enrico Drioli Publisher: Walter de Gruyter GmbH & Co KG ISBN: 3110381540 Category : Technology & Engineering Languages : en Pages : 428
Book Description
Modern membrane science and technology aids engineers in developing and designing more efficient and environmentally-friendly processes. The optimal material and membrane selection as well as applications in the many involved industries are provided. This work is the ideal introduction for engineers working in membrane science and applications (wastewater, desalination, adsorption, and catalysis), process engineers in separation science, biologists and biochemists, environmental scientists, and most of all students. Its multidisciplinary approach also stimulates thinking of hybrid technologies for current and future life-saving applications (artificial organs, drug delivery).
Author: Beena Rai
Author: Dominik Marx
Author: Defang Ouyang
Author: Reza Rezaee
Author: Zhiming M. Wang
Author: Emad Walid Al Shalabi
Author: National Academies of Sciences, Engineering, and Medicine
Author: Bruce J Berne
Author: 
Author: Enrico Drioli