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Author: Dr Hilke Bahmann
Publisher: Royal Society of Chemistry
ISBN: 1839167416
Category : Science
Languages : en
Pages : 217
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Book Description
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.
Author: Dr Hilke Bahmann
Publisher: Royal Society of Chemistry
ISBN: 1839167416
Category : Science
Languages : en
Pages : 217
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Book Description
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.
Author:
Publisher: Elsevier
ISBN: 0128195797
Category : Technology & Engineering
Languages : en
Pages : 1034
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Book Description
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.
Author: Alexandre C. Dimian
Publisher: Elsevier
ISBN: 0444627081
Category : Technology & Engineering
Languages : en
Pages : 887
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Book Description
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
Author: Jorge M. Seminario
Publisher: Elsevier
ISBN: 0080465838
Category : Science
Languages : en
Pages : 293
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Book Description
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
Author: Didier Mathieu
Publisher: Elsevier
ISBN: 0128231106
Category : Science
Languages : en
Pages : 488
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Book Description
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
Author: M Green
Publisher: Royal Society of Chemistry
ISBN: 1847554172
Category : Science
Languages : en
Pages : 566
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Book Description
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.
Author: Madhusree Kundu
Publisher: CRC Press
ISBN: 1498780083
Category : Science
Languages : en
Pages : 359
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Book Description
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
Author: Bruce C Gilbert
Publisher: Royal Society of Chemistry
ISBN: 1847553540
Category : Science
Languages : en
Pages : 347
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Book Description
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.
Author:
Publisher:
ISBN:
Category : Power resources
Languages : en
Pages : 754
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Book Description
Author: Valentin Plesu
Publisher: Elsevier
ISBN: 0080546315
Category : Technology & Engineering
Languages : en
Pages : 1393
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Book Description
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
