Design Of Molecular Materials

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Beyond the Molecular Frontier

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Beyond the Molecular Frontier by : National Research Council

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Functional Molecular Materials

Author : Matteo Atzori
Publisher : CRC Press
ISBN 13 : 1351233645
Total Pages : 351 pages
Book Rating : 4.3/5 (512 download)

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Book Synopsis Functional Molecular Materials by : Matteo Atzori

Download or read book Functional Molecular Materials written by Matteo Atzori and published by CRC Press. This book was released on 2018-04-17 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of molecular materials represents an exciting playground for the design, tailoring, and combination of chemical building blocks as carriers of physical properties and aims at the understanding and development of novel functional molecular devices. Within this extraordinarily widespread framework, the realization of materials with the desired functionalities can only be achieved through a rational design strategy based on a solid understanding of the chemical and physical features of each constituting building block. This book provides a general overview of molecular materials, discussing their key features in a simple and organic way by focusing more on basic concepts rather than on specialized descriptions, in order to supply the non-expert reader with the immediate fundamental tools and hints to understand and develop research in this field. With this view, it is a step-by-step guide toward the preparation of functional molecular materials, where the knowledge and understanding so far attained by the scientific community through the investigation of significant archetypical examples is deconstructed down to the fundamental basis and then presented in reverse, from the base to the top.

Molecular Design

Author : Gisbert Schneider
Publisher : John Wiley & Sons
ISBN 13 : 9783527314324
Total Pages : 284 pages
Book Rating : 4.3/5 (143 download)

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Book Synopsis Molecular Design by : Gisbert Schneider

Download or read book Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2008-02-26 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).

Magnetic Molecular Materials

Author : D. Gatteschi
Publisher : Springer Science & Business Media
ISBN 13 : 9401132542
Total Pages : 413 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Magnetic Molecular Materials by : D. Gatteschi

Download or read book Magnetic Molecular Materials written by D. Gatteschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the major challenges of science in the last few years of the second millennium is learning how to design materials which can fulfill specific tasks. Ambitious as it may be, the possibilities of success are not ne~li~ble provided that all the different expertises merge to overcome the limits of eXIsting disciplines and forming new paradigms science. The NATO Advanced Research Workshop on "Magnetic Molecular Materials" was organized with the above considerations in mind in order to determine which are the most appropriate synthetic strategies, experimental techniques of investigation, and theoretical models which are needed in order to develop new classes of magnetic materials which are based on molecules rather than on metallic or ionic lattices. Why molecules? The answer may be obvious: molecular chemistry in principle fine can tune the structures and the properties of complex aggregates, and nature already provides a large number of molecular aggregates which can perform the most disparate functions. The contributions collected in this book provide a rather complete view of the current research accomplishments of magnetic molecular materials. There are several different synthetic approaches which are followed ranging from purely organic to inorganic materials. Some encouraging successes have already been achieved, even if the critical temperatures below which magnetic order is observed still are in the range requiring liquid helium.

Molecular Modeling of the Sensitivities of Energetic Materials

Author : Didier Mathieu
Publisher : Elsevier
ISBN 13 : 0128231106
Total Pages : 488 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Molecular Modeling of the Sensitivities of Energetic Materials by : Didier Mathieu

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

The Molecular Designing of Materials and Devices

Author : Arthur R. Von Hippel
Publisher : MIT Press (MA)
ISBN 13 : 9780262720434
Total Pages : 284 pages
Book Rating : 4.7/5 (24 download)

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Book Synopsis The Molecular Designing of Materials and Devices by : Arthur R. Von Hippel

Download or read book The Molecular Designing of Materials and Devices written by Arthur R. Von Hippel and published by MIT Press (MA). This book was released on 2003-02-01 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: A classic in the field of materials science and engineering.

Molecular Design and Applications of Photofunctional Polymers and Materials

Author : Wai-Yeung Wong
Publisher : Royal Society of Chemistry
ISBN 13 : 1849735751
Total Pages : 510 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Molecular Design and Applications of Photofunctional Polymers and Materials by : Wai-Yeung Wong

Download or read book Molecular Design and Applications of Photofunctional Polymers and Materials written by Wai-Yeung Wong and published by Royal Society of Chemistry. This book was released on 2012 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents a critical perspective on photofunctional organic and organometallic polymers, with emphasis on fundamental concepts and current practical applications.

Molecular Modeling Techniques In Material Sciences

Author : Jörg-Rüdiger Hill
Publisher : CRC Press
ISBN 13 : 9780824724191
Total Pages : 328 pages
Book Rating : 4.7/5 (241 download)

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Book Synopsis Molecular Modeling Techniques In Material Sciences by : Jörg-Rüdiger Hill

Download or read book Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and published by CRC Press. This book was released on 2005-03-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

Designing the Molecular World

Author : Philip Ball
Publisher : Princeton University Press
ISBN 13 : 9780691029009
Total Pages : 404 pages
Book Rating : 4.0/5 (29 download)

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Book Synopsis Designing the Molecular World by : Philip Ball

Download or read book Designing the Molecular World written by Philip Ball and published by Princeton University Press. This book was released on 1996-12 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular chemistry.

Energetic Materials

Author :
Publisher : Elsevier Science
ISBN 13 : 9780444515186
Total Pages : 0 pages
Book Rating : 4.5/5 (151 download)

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Book Synopsis Energetic Materials by :

Download or read book Energetic Materials written by and published by Elsevier Science. This book was released on 2003-11-25 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years. Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.

Molecular Materials with Specific Interactions - Modeling and Design

Author : W. Andrzej Sokalski
Publisher : Springer Science & Business Media
ISBN 13 : 140205372X
Total Pages : 597 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Molecular Materials with Specific Interactions - Modeling and Design by : W. Andrzej Sokalski

Download or read book Molecular Materials with Specific Interactions - Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840784
Total Pages : 400 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Molecular Modeling for the Design of Novel Performance Chemicals and Materials by : Beena Rai

Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Molecular Organic Materials

Author : Jordi Fraxedas
Publisher : Cambridge University Press
ISBN 13 : 0521834465
Total Pages : 307 pages
Book Rating : 4.5/5 (218 download)

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Book Synopsis Molecular Organic Materials by : Jordi Fraxedas

Download or read book Molecular Organic Materials written by Jordi Fraxedas and published by Cambridge University Press. This book was released on 2006-04-27 with total page 307 pages. Available in PDF, EPUB and Kindle. Book excerpt: A useful introduction to the field of molecular organic materials for beginners and experienced chemists, physicists and material scientists.

Atomic Design

Author : Brad Frost
Publisher :
ISBN 13 : 9780998296609
Total Pages : pages
Book Rating : 4.2/5 (966 download)

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Book Synopsis Atomic Design by : Brad Frost

Download or read book Atomic Design written by Brad Frost and published by . This book was released on 2016-12-05 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Building Blocks for Nanotechnology

Author : G.Ali Mansoori
Publisher : Springer Science & Business Media
ISBN 13 : 0387399380
Total Pages : 439 pages
Book Rating : 4.3/5 (873 download)

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Book Synopsis Molecular Building Blocks for Nanotechnology by : G.Ali Mansoori

Download or read book Molecular Building Blocks for Nanotechnology written by G.Ali Mansoori and published by Springer Science & Business Media. This book was released on 2007-09-14 with total page 439 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book takes a "bottom-up" approach, beginning with atoms and molecules – molecular building blocks – and assembling them to build nanostructured materials. Coverage includes Carbon Nanotubes, Nanowires, and Diamondoids. The applications presented here will enable practitioners to design and build nanometer-scale systems. These concepts have far-reaching implications: from mechanical to chemical processes, from electronic components to ultra-fine sensors, from medicine to energy, and from pharmaceuticals to agriculture and food.

Out-of-Equilibrium (Supra)molecular Systems and Materials

Author : Nicolas Giuseppone
Publisher : John Wiley & Sons
ISBN 13 : 3527821988
Total Pages : 448 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Out-of-Equilibrium (Supra)molecular Systems and Materials by : Nicolas Giuseppone

Download or read book Out-of-Equilibrium (Supra)molecular Systems and Materials written by Nicolas Giuseppone and published by John Wiley & Sons. This book was released on 2021-03-30 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: A must-have resource that covers everything from out-of-equilibrium chemical systems and materials to dissipative self-assemblies Out-of-Equilibrium Supramolecular Systems and Materials presents a comprehensive overview of the synthetic approaches that use supramolecular bonds in various out-of-thermodynamic equilibrium situations. With contributions from noted experts on the topic, the text contains information on the design of dissipative self-assemblies that maintain their structures when fueled by an external source of energy. The contributors also examine molecules and nanoscale objects and materials that can produce mechanical work based on molecular machines. Additionally, the book explores non-equilibrium supramolecular polymers that can be trapped in kinetically stable states, as well as out-of-equilibrium chemical systems and oscillators that are important to understand the emergence of complex behaviors and, in particular, the origin of life. This important book: Offers comprehensive coverage of fields from design of dissipative self-assemblies to non-equilibrium supramolecular polymers Presents information on a highly emerging and interdisciplinary topic Includes contributions from internationally renowned scientists Written for chemists, physical chemists, biochemists, material scientists, Out-of-Equilibrium Supramolecular Systems and Materials is an indispensable resource written by top scientists in the field.