Molecular Modeling of the Sensitivities of Energetic Materials

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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

Energetic Materials

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Publisher : Elsevier
ISBN 13 : 0080530907
Total Pages : 487 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Energetic Materials by :

Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-25 with total page 487 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. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field

Overviews of Recent Research on Energetic Materials

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Author :
Publisher : World Scientific Publishing Company Incorporated
ISBN 13 : 9789812561718
Total Pages : 509 pages
Book Rating : 4.5/5 (617 download)

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Book Synopsis Overviews of Recent Research on Energetic Materials by : Robert W. Shaw

Download or read book Overviews of Recent Research on Energetic Materials written by Robert W. Shaw and published by World Scientific Publishing Company Incorporated. This book was released on 2005 with total page 509 pages. Available in PDF, EPUB and Kindle. Book excerpt: 1. Connecting molecular properties to decomposition, combustion, and explosion trends / Thomas B. Brill -- 2. Thermal decomposition processes of energetic materials in the condensed phase at low and moderate temperatures / Richard Behrens -- 3. Study of energetic material combustion chemistry by probing mass spectrometry and modeling of flames / Oleg P. Korobeinichev -- 4. Optical spectroscopic measurements of energetic material flame structure / Tim Parr and Donna Hanson-Parr -- 5. Transient gas-phase intermediates in the decomposition of energetic materials / Paul J. Dagdigian -- 6. Role of excited electronic states in the decomposition of energetic materials / E. R. Bernstein -- 7. Gas-phase kinetics for propellant combustion modeling : requirements and experiments / William R. Anderson and Arthur Fontijn -- 8. Gas-phase decomposition of energetic molecules / Donald L. Thompson -- 9. Modeling the reactions of energetic materials in the condensed phase / Laurence E. Pried, M. Riad Manaa and James P. Lewis -- 10. Multi-phonon up-pumping in energetic materials / Dana D. Dlott -- 11. Applications of theoretical chemistry in assessing energetic materials for performance or sensitivity / Betsy M. Rice -- 12. Combustion and ignition of nitramine propellants : aspects of modeling, simulation, and analysis / Eun S. Kim and Vigor Yang -- 13. Burning-rate models and their successors, a personal perspective / Martin S. Miller -- 14. Ideas to expand thinking about new energetic materials / Jeffery Bottaro

Mechanochemical Processes in Energetic Materials

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Author :
Publisher : Springer Nature
ISBN 13 : 3030569667
Total Pages : 212 pages
Book Rating : 4.0/5 (35 download)

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Book Synopsis Mechanochemical Processes in Energetic Materials by : Adam A. L. Michalchuk

Download or read book Mechanochemical Processes in Energetic Materials written by Adam A. L. Michalchuk and published by Springer Nature. This book was released on 2020-11-23 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using knowledge of crystal structures, vibrational properties, energy-transfer mechanisms, and experimentally measured sensitivities, it describes a model that leads to excellent correlation with experimental results in all cases. As such, the book paves the way for a new, fully ab initio approach for the design of safer energetic materials based solely on knowledge of their solid-state structures. Energetic materials (explosives, propellants, gas generators, and pyrotechnics) are defined as materials that release heat and/or gaseous products at a high rate upon stimulus by heat, impact, shock, sparks, etc. They have widespread military and civilian uses, including munitions, mining, quarrying, demolition, emergency signaling, automotive safety, and space exploration. One of their most important properties is sensitivity to accidental initiation during manufacture, transport, storage, and operation, which has important implications for their safe use.

Intrinsic Structures and Properties of Energetic Materials

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Publisher : Springer Nature
ISBN 13 : 9819926998
Total Pages : 469 pages
Book Rating : 4.8/5 (199 download)

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Book Synopsis Intrinsic Structures and Properties of Energetic Materials by : Chaoyang Zhang

Download or read book Intrinsic Structures and Properties of Energetic Materials written by Chaoyang Zhang and published by Springer Nature. This book was released on 2023-06-30 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights the intrinsic structures of all kinds of energetic compounds and some structure–property relationships therein. Energetic materials are a class of energy materials that can transiently release a large amount of gases and heat by self-redox after stimulated and usually refer to explosives, propellants and pyrotechnics. Nowadays, in combination with various theories and simulation-aided material design technologies, many new kinds of energetic materials like energetic extended solids, energetic ionic salts, energetic metal organic frames, energetic co-crystals and energetic perovskites have been created, in addition to traditional energetic molecular crystals. It is somewhat dazzling, and an issue of how we can understand these new types of energetic materials is raised. In the past about 20 years, we were immersed in the computational energetic materials. By means of defining a concept of intrinsic structures of energetic materials, which refers to the crystal packing structure of energetic materials, as well as molecule for molecular solid specially, the microscopic structures have been mostly clarified, and related with many macroscopic properties and performances, with molecular simulations. This book presents our understanding about it. Thereby, a simply and new way to readily understand energetic materials is expected to be paved, based on this book. It contains energetic molecular crystals, energetic ionic crystals, energetic atomic crystals, energetic metallic crystals and energetic mixed-type crystals and the substructures closest to crystal packing. Meanwhile, the common intermolecular interactions in energetic crystals will be introduced. In addition, theoretical and simulation methods for treating the intrinsic structures will be briefed, as they are the main tools to reveal the molecules and crystals. Besides, the polymorphism as a level of intrinsic structures will be briefly discussed. In the final of this book, we introduce the crystal engineering of energetic materials. This book features the first proposal of intrinsic structure and crystal engineering of energetic materials and the understanding of the properties and performances of energetic materials by maintaining a concept that structure determines property. It helps to promote the rationality in creating new energetic materials, rather than increase experience.

Energetic Materials

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Author :
Publisher : CRC Press
ISBN 13 : 9781439835135
Total Pages : 0 pages
Book Rating : 4.8/5 (351 download)

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Book Synopsis Energetic Materials by : Veera Boddu

Download or read book Energetic Materials written by Veera Boddu and published by CRC Press. This book was released on 2010-12-07 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development, processing, and lifecycle environmental impact analysis of energetic materials all pose various challenges and potential dangers. Because safety concerns severely limit study of these substances at most research facilities, engineers will especially appreciate a tool that strengthens understanding of the chemistry and physics involved and helps them better predict how these materials will behave when used in explosives, propellants, pyrotechnics, and other applications. Integrate Cutting-Edge Research Sponsored by the U.S. Department of Defense Energetic Materials: Thermophysical Properties, Predictions, and Experimental Measurements covers a variety of advanced empirical modeling and simulation tools used to explore development, performance, sensitivity, and lifecycle issues of energetic materials. Focusing on a critical component of energetic materials research— prediction of thermophysical properties—this book elucidates innovative and experimental techniques being used to: Apply molecular and meso-scale modeling methodologies to measure reactivity, performance, and properties of new energetic materials Gain insight into shear initiation at the particulate level Better understand the fate, transport, and overall environmental impact of energetic materials Evaluate the performance of new materials and assess their reaction mechanisms Edited by two respected U.S. Army engineers, this book highlights cutting-edge research from leaders in the energetics community. Documenting the history, applications, and environmental behavior of energetic materials, this reference is a valuable resource for anyone working to optimize their massive potential—either now or in the future.

Energetic Materials

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Author :
Publisher : Elsevier
ISBN 13 : 9780080530918
Total Pages : 474 pages
Book Rating : 4.5/5 (39 download)

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Book Synopsis Energetic Materials by :

Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-21 with total page 474 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 explosives and propellants. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. The challenge of developing energetic materials that are less sensitive to accidental stimuli continues to be of critical importance. This volume opens with discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties. The next several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description. The second half of this volume focuses upon combustion. Extensive studies model ignition and combustion, with applications to different propellants. The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate. 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. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work - Presents a unique state-of-the-art treatment of the subject - Contributors are preeminent researchers in the field

Energetic Materials

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Author :
Publisher : Academic Press
ISBN 13 : 0128004509
Total Pages : 357 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Energetic Materials by : John R. Sabin

Download or read book Energetic Materials written by John R. Sabin and published by Academic Press. This book was released on 2014-02-10 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field

Chemistry and Physics of Energetic Materials

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Publisher : Springer Science & Business Media
ISBN 13 : 9400920350
Total Pages : 756 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Chemistry and Physics of Energetic Materials by : S.N. Bulusu

Download or read book Chemistry and Physics of Energetic Materials written by S.N. Bulusu and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book represents a collection of lectures presented at the NATO Advanced study Institute(ASI) on "Chemistry & Physics of the Molecular Processes in Energetic Materials", held at Hotel Torre Normanna, Altavilla Milicia, Sicily, Italy, September 3 to 15, 1989. The institute was attended by seventy participants including twenty lecturers, drawn from thirteen countries. The purpose of the institute was to review the major ad vances made in recent years in the theoretical and experi mental aspects of explosives and propellants. In accordance with the format of the NATO ASI, it was arranged to have a relatively small number of speakers to present in depth, re view type lectures emphasizing the basic research aspects of the subject, over a two week period. Most of the speakers gave two lectures, each in excess of one hour with addition al time for discussions. The scope of the meeting was limit ed to molecular and spectroscopic studies since the hydro dynamic aspects of detonation and various performance crite ria of energetic materials are often covered adequately in other international meetings. An attempt was made to have a coherent presentation of various theoretical, computational and spectroscopic approaches to help a better understanding of energetic materials from a molecular point of view. The progress already made in these areas is such that structure property (e. g.

The Properties of Energetic Materials

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Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110740249
Total Pages : 245 pages
Book Rating : 4.1/5 (17 download)

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Book Synopsis The Properties of Energetic Materials by : Mohammad Hossein Keshavarz

Download or read book The Properties of Energetic Materials written by Mohammad Hossein Keshavarz and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-10-25 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

The Properties of Energetic Materials

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Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110521954
Total Pages : 207 pages
Book Rating : 4.1/5 (15 download)

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Book Synopsis The Properties of Energetic Materials by : Mohammad Hossein Keshavarz

Download or read book The Properties of Energetic Materials written by Mohammad Hossein Keshavarz and published by Walter de Gruyter GmbH & Co KG. This book was released on 2017-11-20 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

Energetic Materials

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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.

Nano and Micro-Scale Energetic Materials

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Author :
Publisher : John Wiley & Sons
ISBN 13 : 3527835334
Total Pages : 1005 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Nano and Micro-Scale Energetic Materials by : Weiqiang Pang

Download or read book Nano and Micro-Scale Energetic Materials written by Weiqiang Pang and published by John Wiley & Sons. This book was released on 2023-01-26 with total page 1005 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides an up-to-date account of innovative energetic materials and their potential applications in space propulsion and high explosives Most explosives and propellants currently use a small number of ingredients, such as TNT and nitrocellulose. In comparison to conventional materials, nano- and micro-scale energetic materials exhibit superior burning characteristics and much higher energy densities and explosive yields. Nano and Micro-scale Energetic Materials: Propellants and Explosives provides a timely overview of innovative nano-scale energetic materials (nEMs) and microscale energetic materials (μEMs) technology. Covering nEMs and μEMs ingredients as well as formulations, this comprehensive volume examines the preparation, characterization, ignition, combustion, and performance of energetic materials in various applications of propellants and explosives. Twenty-two chapters explore metal-based pyrotechnic nanocomposites, solid and hybrid rocket propulsion, solid fuels for in-space and power, the sensitivity and mechanical properties of explosives, new energetic materials, and more. Explores novel energetic materials and their potential for use in propellants and explosives Summarizes the most recent advances of leading research groups currently active in twelve countries Discusses how new environmentally friendly, high-combustion energetic materials can best be used in different applications Explains the fundamentals of energetic materials, including similarities and differences between composite propellants and explosives Nano and Micro-scale Energetic Materials: Propellants and Explosives is an important resource for materials scientists, explosives specialists, pyrotechnicians, environmental chemists, polymer chemists, physical chemists, aerospace physicians, and aerospace engineers working in both academia and industry.

Energetic Materials

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Publisher : John Wiley & Sons
ISBN 13 : 3527604936
Total Pages : 643 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Energetic Materials by : Ulrich Teipel

Download or read book Energetic Materials written by Ulrich Teipel and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 643 pages. Available in PDF, EPUB and Kindle. Book excerpt: Incorporation of particular components with specialized properties allows one to tailor the end product's properties. For instance, the sensitivity, burning behavior, thermal or mechanical properties or stability of energetic materials can be affected and even controllably varied through incorporation of such ingredients. This book examines particle technologies as applied to energetic materials such as propellants and explosives, thus filling a void in the literature on this subject. Following an introduction covering general features of energetic materials, the first section of this book describes methods of manufacturing particulate energetic materials, including size reduction, crystallization, atomization, particle formation using supercritical fluids and microencapsulation, agglomeration phenomena, special considerations in mixing explosive particles and the production of nanoparticles. The second section discusses the characterization of particulate materials. Techniques and methods such as particle size analysis, morphology elucidation and the determination of chemical and thermal properties are presented. The wettability of powders and rheological behavior of suspensions and solids are also considered. Furthermore, methods of determining the performance of particular energetic materials are described. Each chapter deals with fundamentals and application possibilities of the various methods presented, with particular emphasis on issues applicable to particulate energetic materials. The book is thus equally relevant for chemists, physicists, material scientists, chemical and mechanical engineers and anyone interested or engaged in particle processing and characterization technologies.

Energetic Materials: Detonation, combustion

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Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (2 download)

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Book Synopsis Energetic Materials: Detonation, combustion by : Peter Politzer

Download or read book Energetic Materials: Detonation, combustion written by Peter Politzer and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Energetic Materials at Extreme Conditions

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Publisher : Springer Science & Business Media
ISBN 13 : 9783642231322
Total Pages : 222 pages
Book Rating : 4.2/5 (313 download)

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Book Synopsis Energetic Materials at Extreme Conditions by : David I.A. Millar

Download or read book Energetic Materials at Extreme Conditions written by David I.A. Millar and published by Springer Science & Business Media. This book was released on 2011-09-24 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: David I.A. Millar's thesis explores the effects of extreme conditions on energetic materials. His study identifies and structurally characterises new polymorphs obtained at high pressures and/or temperatures. The performance of energetic materials (pyrotechnics, propellants and explosives) can depend on a number of factors including sensitivity to detonation, detonation velocity, and chemical and thermal stability. Polymorphism and solid-state phase transitions may therefore have significant consequences for the performance and safety of energetic materials. In order to model the behaviour of these important materials effectively under operational conditions it is essential to obtain detailed structural information at a range of temperatures and pressures.

Energetic Compounds

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Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 311067775X
Total Pages : 143 pages
Book Rating : 4.1/5 (16 download)

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Book Synopsis Energetic Compounds by : Mohammad Hossein Keshavarz

Download or read book Energetic Compounds written by Mohammad Hossein Keshavarz and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-05-05 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses methods for the assessment of energetic compounds through heat of detonation, detonation pressure, velocity and temperature, Gurney energy and power. The authors focus on the detonation pressure and detonation velocity of non-ideal aluminized energetic compounds. This 2nd Edition includes an updated and improved presentation of simple, reliable methods for the design, synthesis and development of novel energetic compounds.