Download or read book Chemical Modelling Volume 17 written by Dr Hilke Bahmann and published by Royal Society of Chemistry. This book was released on 2022-12-19 with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.
Download or read book Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion written by and published by Elsevier. This book was released on 2019-06-21 with total page 1034 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows
Download or read book Molecular and Nano Electronics Analysis Design and Simulation written by Jorge M. Seminario and published by Elsevier. This book was released on 2006-10-24 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and nano-electronics has driven solutions for a post microelectronics era, where microelectronics dominate through the use of silicon as the preferred material and photo-lithography as the fabrication technique to build binary devices (transistors). The construction of such devices yields gates that are able to perform Boolean operations and can be combined with computational systems, capable of storing, processing, and transmitting digital signals encoded as electron currents and charges. Since the invention of the integrated circuits, microelectronics has reached increasing performances by decreasing strategically the size of its devices and systems, an approach known as scaling-down, which simultaneously allow the devices to operate at higher speeds.* Provides a theory-guided approach to the design of molecular and nano-electronics* Includes solutions for researchers working in this area* Contributions from some of the most active researchers in the field of nano-electronics
Download or read book Molecular Modeling of the Sensitivities of Energetic Materials written by Didier Mathieu and published by Elsevier. This book was released on 2022-04-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. - Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters - Provides an overview of experimental findings and knowledge in a quick and accessible format - Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Download or read book Integrated Design and Simulation of Chemical Processes written by Alexandre C. Dimian and published by Elsevier. This book was released on 2014-09-18 with total page 887 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive work shows how to design and develop innovative, optimal and sustainable chemical processes by applying the principles of process systems engineering, leading to integrated sustainable processes with 'green' attributes. Generic systematic methods are employed, supported by intensive use of computer simulation as a powerful tool for mastering the complexity of physical models. New to the second edition are chapters on product design and batch processes with applications in specialty chemicals, process intensification methods for designing compact equipment with high energetic efficiency, plantwide control for managing the key factors affecting the plant dynamics and operation, health, safety and environment issues, as well as sustainability analysis for achieving high environmental performance. All chapters are completely rewritten or have been revised. This new edition is suitable as teaching material for Chemical Process and Product Design courses for graduate MSc students, being compatible with academic requirements world-wide. The inclusion of the newest design methods will be of great value to professional chemical engineers. - Systematic approach to developing innovative and sustainable chemical processes - Presents generic principles of process simulation for analysis, creation and assessment - Emphasis on sustainable development for the future of process industries
Download or read book Organometallic Chemistry written by M Green and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organometallic chemistry is an interdisciplinary science which continues to grow at a rapid pace. Although there is continued interest in synthetic and structural studies the last decade has seen a growing interest in the potential of organometallic chemistry to provide answers to problems in catalysis synthetic organic chemistry and also in the development of new materials. This Specialist Periodical Report aims to reflect these current interests reviewing progress in theoretical organometallic chemistry, main group chemistry, the lanthanides and all aspects of transition metal chemistry. Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Download or read book Chemometric Monitoring written by Madhusree Kundu and published by CRC Press. This book was released on 2017-10-10 with total page 359 pages. Available in PDF, EPUB and Kindle. Book excerpt: Data collection, compression, storage, and interpretation have become mature technologies over the years. Extraction of meaningful information from the process historical database seems to be a natural and logical choice. In view of this, the proposed book aims to apply the data driven knowledge base in ensuring safe process operation through timely detection of process abnormal and normal operating conditions, assuring product quality and analyzing biomedical signal leading to diagnostic tools. The book poses an open invitation for an interface which is required henceforth, in practical implementation of the propositions and possibilities referred in the book. It poses a challenge to the researchers in academia towards the development of more sophisticated algorithms. The proposed book also incites applications in diversified areas. Key Features: Presents discussion of several modern and popular chemometric techniques Introduces specific illustrative industrial applications using the chemometric techniques Demonstrates several applications to beverage quality monitoring Provides all the algorithms developed for the automated device design, data files, sources for biomedical signals and their pre-processing steps, and all the process models requited to simulate process normal/faulty data Includes casestudy-based approach to the topics with MATLAB and SIMULINK source codes
Download or read book Electron Paramagnetic Resonance written by Bruce C Gilbert and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Paramagnetic Resonance (EPR) Volume 17 highlights major developments in this area reported up to the end of 1999, with results being set into the context of earlier work and presented as a set of critical yet coherent overviews. The topics covered describe contrasting types of application, ranging from biological areas such as EPR and ENDOR studies of metalloproteins and evidence of free-radical reactions in biology and medically-related systems, to experimental developments and applications involving EPR imaging, the use of very high fields, and time-resolved methods. Critical reviews of applications involving bacterial photosynthesis, spin-labelling and spin-probes studies of self-assembled systems, and organometallic chemistry are also included. As EPR continues to find new applications in virtually all areas of modern science, including physics, chemistry, biology and materials science, this series caters not only for experts in the field, but also those wishing to gain a general overview of EPR applications in a given area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1993 with total page 754 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book 17th European Symposium on Computed Aided Process Engineering written by Valentin Plesu and published by Elsevier. This book was released on 2007-05-24 with total page 1393 pages. Available in PDF, EPUB and Kindle. Book excerpt: The 17th European Symposium on Computed Aided Process Engineering contains papers presented at the 17th European Symposium of Computer Aided Process Engineering (ESCAPE 17) held in Bucharest, Romania, from 27-30 May 2007. The ESCAPE series serves as a forum for scientists and engineers from academia and industry to discuss progress achieved in the area of Computer Aided Process Engineering (CAPE). The main goal was to emphasize the continuity in research of innovative concepts and systematic design methods as well the diversity of applications emerged from the demands of sustainable development. ESCAPE 17 highlights the progresss software technology needed for implementing simulation based tools.The symposium is based on 5 themes and 27 topics, following the main trends in CAPE area: Modelling, Process and Products Design, Optimisation and Optimal Control and Operation, System Biology and Biological Processes, Process Integration and Sustainable Development. Participants from 50 countries attended and invited speakers presented 5 plenary lectures tackling broad subjects and 10 keynote lectures. Satellite events added a plus to the scientific dimension to this symposium.* All contributions are included on the CD-ROM attached to the book* Attendance from 50 countries with invited speakers presenting 5 plenary lectures tackling broad subjects and 10 keynote lectures
Download or read book Organophosphorus Chemistry written by David W Allen and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organophosphorus Chemistry provides a comprehensive annual review of the literature. Coverage includes phosphines and their chalcogenides, phosphonium salts, low coordination number phosphorus compounds, penta- and hexa-coordinated compounds, tervalent phosphorus acids, nucleotides and nucleic acids, ylides and related compounds, and phosphazenes. The series will be of value to research workers in universities, government and industrial research organisations, whose work involves the use of organophosphorus compounds. It provides a concise but comprehensive survey of a vast field of study with a wide variety of applications, enabling the reader to rapidly keep abreast of the latest developments in their specialist areas. Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Download or read book Carbohydrate Chemistry written by R. J. Ferrier and published by Royal Society of Chemistry. This book was released on 2000 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Carbohydrate Chemistry provides review coverage of all publications relevant to the chemistry of monosaccharides and oligosaccharides in a given year. The amount of research in this field appearing in the organic chemical literature is increasing because of the enhanced importance of the subject, especially in areas of medicinal chemistry and biology. In no part of the field is this more apparent than in the synthesis of oligosaccharides required by scientists working in glycobiology. Clycomedicinal chemistry and its reliance on carbohydrate synthesis is now very well established, for example, by the preparation of specific carbohydrate- based antigens, especially cancer-specific oligosaccharides and glycoconjugates. Coverage of topics such as nucleosides, amino-sugars, alditols and cyclitols also covers much research of relevance to biological and medicinal chemistry. Each volume of the series brings together references to all published work in given areas of the subject and serves as a comprehensive database for the active research chemist Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.
Download or read book TMS 2014 143rd Annual Meeting Exhibition Annual Meeting Supplemental Proceedings written by The Minerals, Metals & Materials Society (TMS) and published by Springer. This book was released on 2016-12-16 with total page 1152 pages. Available in PDF, EPUB and Kindle. Book excerpt: These papers present advancements in all aspects of high temperature electrochemistry, from the fundamental to the empirical and from the theoretical to the applied. Topics involving the application of electrochemistry to the nuclear fuel cycle, chemical sensors, energy storage, materials synthesis, refractory metals and their alloys, and alkali and alkaline earth metals are included. Also included are papers that discuss various technical, economic, and environmental issues associated with plant operations and industrial practices.
Download or read book Machine Learning Based Modelling in Atomic Layer Deposition Processes written by Oluwatobi Adeleke and published by CRC Press. This book was released on 2023-12-15 with total page 377 pages. Available in PDF, EPUB and Kindle. Book excerpt: While thin film technology has benefited greatly from artificial intelligence (AI) and machine learning (ML) techniques, there is still much to be learned from a full-scale exploration of these technologies in atomic layer deposition (ALD). This book provides in-depth information regarding the application of ML-based modeling techniques in thin film technology as a standalone approach and integrated with the classical simulation and modeling methods. It is the first of its kind to present detailed information regarding approaches in ML-based modeling, optimization, and prediction of the behaviors and characteristics of ALD for improved process quality control and discovery of new materials. As such, this book fills significant knowledge gaps in the existing resources as it provides extensive information on ML and its applications in film thin technology. Offers an in-depth overview of the fundamentals of thin film technology, state-of-the-art computational simulation approaches in ALD, ML techniques, algorithms, applications, and challenges. Establishes the need for and significance of ML applications in ALD while introducing integration approaches for ML techniques with computation simulation approaches. Explores the application of key techniques in ML, such as predictive analysis, classification techniques, feature engineering, image processing capability, and microstructural analysis of deep learning algorithms and generative model benefits in ALD. Helps readers gain a holistic understanding of the exciting applications of ML-based solutions to ALD problems and apply them to real-world issues. Aimed at materials scientists and engineers, this book fills significant knowledge gaps in existing resources as it provides extensive information on ML and its applications in film thin technology. It also opens space for future intensive research and intriguing opportunities for ML-enhanced ALD processes, which scale from academic to industrial applications.
Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Download or read book Chemical Modelling written by Alan Hinchliffe and published by . This book was released on 2000 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Download or read book Chemical Modelling Volume 13 written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2016-11-04 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.
