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Molecular Modeling Of The Sensitivities Of Energetic Materials

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Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials Book
Author : Didier Mathieu
Publisher : Elsevier
Release : 2021-06-15
ISBN : 9780128229712
Language : En, Es, Fr & De

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Book Description :

The strict safety requirements associated with experimental studies of energetic materials warrant a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity, leading to a lot of experimental data in this area. Modern machine learning techniques, new physics-based models, and new reactive molecular dynamics and multiscale simulation methods have subsequently led to quantitative procedures applicable to large datasets and yielded valuable insight into the underlying initiation mechanisms. Molecular Modeling of the Sensitivities of Energetic Materials highlights these latest developments. Beginning with an introduction to experimental aspects in Part 1, Parts 2 and 3 then explore relationships between sensitivity, molecular structure and crystal structure, before going on to discuss insights from numerical simulations in Part 4. Part 5 then 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, Molecular Modeling of the Sensitivities of Energetic Materials is an authoritative guide to this exciting field of research. Highlights a range of approaches for computational simulation and highlights the importance of combining these in order to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick, accessible format Presents guidelines to implement sensitivity models using open-source python related software, supporting easy implementation of flexible models and allowing fast assessment of hypotheses

The Properties of Energetic Materials

The Properties of Energetic Materials Book
Author : Mohammad Hossein Keshavarz,Thomas M. Klapötke
Publisher : Walter de Gruyter GmbH & Co KG
Release : 2017-11-20
ISBN : 3110521954
Language : En, Es, Fr & De

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Book Description :

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

Energetic Materials Book
Author : Anonim
Publisher : Elsevier
Release : 2003-11-25
ISBN : 9780080530901
Language : En, Es, Fr & De

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Book Description :

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

Energy Research Abstracts

Energy Research Abstracts Book
Author : Anonim
Publisher : Unknown
Release : 1993
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Energy Research Abstracts book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials Book
Author : Robert W Shaw,Thomas B Brill,Donald L Thompson
Publisher : World Scientific
Release : 2005-08-02
ISBN : 9814480908
Language : En, Es, Fr & De

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Book Description :

' Few books cover experimental and theoretical methods to characterize decomposition, combustion and detonation of energetic materials. This volume, by internationally known and major contributors to the field, is unique because it summarizes the most important recent work, what we know with confidence, and what main areas remain to be investigated. Most chapters comprise summaries of work spanning decades and contain expert commentary available nowhere else. Although energetic materials are its focus, this book provides a guide to modern methods for investigations of condensed and gas-phase reactions. Although these energetic reactions are complex and difficult to study, the work discussed here provides readers with a substantial understanding of the behavior of materials now in use, and a predictive capability for the development of new materials based on target properties. Contents:Connecting Molecular Properties to Decomposition, Combustion and Explosion Trends (T B Brill)Thermal Decomposition Processes of Energetic Materials in the Condensed Phase at Low and Moderate Temperatures (R Behrens)Study of Energetic Material Combustion Chemistry by Probing Mass Spectrometry and Modeling of Flames (O P Korobeinichev)Optical Spectroscopic Measurements of Energetic Material Flame Structure (T Parr & D Hanson-Parr)Transient Gas-Phase Intermediates in the Decomposition of Energetic Materials (P J Dagdigian)Role of Excited Electronic States in the Decomposition of Energetic Materials (E R Bernstein)Gas-Phase Kinetics for Propellant Combustion Modeling: Requirements and Experiments (W R Anderson & A Fontijn)Gas-Phase Decomposition of Energetic Molecules (D L Thompson)Modeling the Reactions of Energetic Materials in the Condensed Phase (L E Fried et al.)Multi-Phonon Up-Pumping in Energetic Materials (D D Dlott)Applications of Theoretical Chemistry in Assessing Energetic Materials for Performance or Sensitivity (B M Rice)Combustion and Ignition of Nitramine Propellants: Aspects of Modeling, Simulation, and Analysis (E S Kim & V Yang)Burning-Rate Models and Their Successors, A Personal Perspective (M S Miller)Ideas to Expand Thinking About New Energetic Materials (J Bottaro) Readership: Researchers studying fast chemical reactions and materials behavior under extreme conditions. Experts and beginners in energetic decomposition, combustion and detonation research. Keywords:Energetic Materials;Combustion;Thermal Decomposition;Combustion Model;Materials Design;Flames;Explosive;Propellant;Computational Chemistry;DetonationKey Features:Summarizes the known knowns (the most important recent work) and lists the known unknowns (what remains to be investigated)Provides expert commentary on the complex behavior of materialsReviews:“This book nicely covers the application of many experimental and theoretical tools to study the difficult problem of ignition and combustion of many traditional energetic materials. It could be a valuable resource to the researchers in the field.”Journal of the American Chemical Society '

Static Compression of Energetic Materials

Static Compression of Energetic Materials Book
Author : Suhithi M. Peiris,Gasper J. Piermarini
Publisher : Springer Science & Business Media
Release : 2009-01-03
ISBN : 3540681515
Language : En, Es, Fr & De

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Book Description :

Developing and testing novel energetic materials is an expanding branch of the materials sciences. Reaction, detonation or explosion of such materials invariably produce extremely high pressures and temperatures. To study the equations-of-state (EOS) of energetic materials in extreme regimes both shock and static high pressure studies are required. The present volume is an introduction and review of theoretical, experimental and numerical aspects of static compression of such materials. Chapter 1 introduces the basic experimental tool, the diamond anvil pressure cell and the observational techniques used with it such as optical microscopy, infrared spectrometry and x-ray diffraction. Chapter 2 outlines the principles of high-nitrogen energetic materials synthesis. Chapters 3 and 4, examine and compare various EOS formalisms and data fitting for crystalline and non-crystalline materials, respectively. Chapter 5 details the reaction kinetics of detonating energetic materials. Chapter 6 investigates the interplay between static and dynamic (shock) studies. Finally, Chapters 7 and 8 introduce numerical simulations: molecular dynamics of energetic materials under either hydrostatic or uni-axial stress and ab-inito treatments of defects in crystalline materials. This timely volume meets the growing demand for a state-of-the art introduction and review of the most relevant aspects of static compression of energetic materials and will be a valuable reference to researchers and scientists working in academic, industrial and governmental research laboratories.

Energetic Materials

Energetic Materials Book
Author : Ulrich Teipel
Publisher : John Wiley & Sons
Release : 2006-03-06
ISBN : 3527604936
Language : En, Es, Fr & De

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Book Description :

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.

Materials and Design

Materials and Design Book
Author : Xiao Ming Sang,Peng Cheng Wang,Li Qun Ai,Yun Gang Li,Jing Long Bu
Publisher : Trans Tech Publications Ltd
Release : 2011-07-04
ISBN : 3038136212
Language : En, Es, Fr & De

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Book Description :

The papers in this volume were subjected to peer and expert reviews, and cover the subjects of composites, micro-/nano-materials, iron and steel, ceramics, metallic alloy materials, biomaterials, high-performance elastomers and polymers, materials physics, materials chemistry, optical/electronic/magnetic materials and other related topics. The work offers valuable up-to-date coverage of the topics.

Shock Compression of Condensed Matter 2005

Shock Compression of Condensed Matter  2005 Book
Author : Michael D. Furnish
Publisher : Unknown
Release : 2006
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Shock Compression of Condensed Matter 2005 book written by Michael D. Furnish, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Annual Review of Materials Research

Annual Review of Materials Research Book
Author : Anonim
Publisher : Unknown
Release : 2001
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Annual Review of Materials Research book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Structure and Properties of Energetic Materials Volume 296

Structure and Properties of Energetic Materials  Volume 296 Book
Author : Donald H. Liebenberg,Ronald W. Armstrong,John J. Gilman
Publisher : MRS Proceedings
Release : 1993-05-28
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.

Advanced Energetic Materials

Advanced Energetic Materials Book
Author : National Research Council,Division on Engineering and Physical Sciences,Board on Manufacturing and Engineering Design,Committee on Advanced Energetic Materials and Manufacturing Technologies
Publisher : National Academies Press
Release : 2004-01-30
ISBN : 9780309166478
Language : En, Es, Fr & De

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Book Description :

Advanced energetic materialsâ€"explosive fill and propellantsâ€"are a critical technology for national security. While several new promising concepts and formulations have emerged in recent years, the Department of Defense is concerned about the nation’s ability to maintain and improve the knowledge base in this area. To assist in addressing these concerns, two offices within DOD asked the NRC to investigate and assess the scope and health of the U.S. R&D efforts in energetic materials. This report provides that assessment. It presents several findings about the current R&D effort and recommendations aimed at improving U.S. capabilities in developing new energetic materials technology. This study reviewed U.S. research and development in advanced energetics being conducted by DoD, the DoE national laboratories, industries, and academia, from a list provided by the sponsors. It also: (a) reviewed papers and technology assessments of non-U.S. work in advanced energetics, assessed important parameters, such as validity, viability, and the likelihood that each of these materials can be produced in quantity; (b) identified barriers to scale-up and production, and suggested technical approaches for addressing potential problems; and (c) suggested specific opportunities, strategies, and priorities for government sponsorship of technologies and manufacturing process development.

Dissertation Abstracts International

Dissertation Abstracts International Book
Author : Anonim
Publisher : Unknown
Release : 2008
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Dissertation Abstracts International book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

High Pressure Shock Compression of Solids III

High Pressure Shock Compression of Solids III Book
Author : Lee Davison,Mohsen Shahinpoor
Publisher : Springer Science & Business Media
Release : 1998-04-03
ISBN : 9780387982922
Language : En, Es, Fr & De

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Book Description :

Developments in experimental methods are providing an increasingly detailed understanding of shock compression phenomena on the bulk, intermediate, and molecular scales. This third volume in a series of reviews of the curent state of knowledge covers several diverse areas. The first group of chapters addresses fundamental physical and chemical aspects of the response of condensed matter to shock comression: equations of state, molecular-dynamic analysis, deformation of materials, spectroscopic methods. Two further chapters focus on a particular group of materials: ceramics. Another chapter discusses shock-induced reaction of condensed-phase explosives. And a final pair of chapters considers shock phenomena at low stresses from the point of view of continuum mechanics.

Molecular Modeling and Multiscaling Issues for Electronic Material Applications

Molecular Modeling and Multiscaling Issues for Electronic Material Applications Book
Author : Artur Wymyslowski,Nancy Iwamoto,Matthew Yuen,Haibo Fan
Publisher : Springer
Release : 2014-11-20
ISBN : 3319128620
Language : En, Es, Fr & De

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Book Description :

This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction.

The Journal of Chemical Physics

The Journal of Chemical Physics Book
Author : Anonim
Publisher : Unknown
Release : 1999
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download The Journal of Chemical Physics book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Contributions

Contributions Book
Author : Stanford University. Department of Chemistry
Publisher : Unknown
Release : 1999
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Contains reprints of articles published by members of the department.

Decomposition Combustion and Detonation Chemistry of Energetic Materials

Decomposition  Combustion  and Detonation Chemistry of Energetic Materials Book
Author : Thomas B. Brill,Thomas P. Russell,William C. Tao,Robert B. Wardle
Publisher : Unknown
Release : 1996
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Energetic materials are distinguished from other materials primarily by the fact that rapid, exothermic reactions can be induced with the release of gaseous products. This complex phenomenon cuts across many boundaries of chemistry (synthesis, kinetics, thermodynamics, spectroscopy, quantum and molecular dynamics calculations, etc.) and engineering physics (shock and detonation waves, hydrodynamics, fracture and solid mechanics, defects, etc.). This volume offers the latest chemistry advancements in understanding the complex dynamic processes in these materials in the condensed phase. The focus is on fundamental research into the rates and pathways of rapid exothermic reactions, product specification, diagnostic methods, molecular processes of energy transfer, and molecular processes at extreme pressure and temperature. Many novel materials are discussed.

NATO Science Programme Yearbook Compendium 1985 1989

NATO Science Programme Yearbook Compendium  1985 1989 Book
Author : Anonim
Publisher : Unknown
Release : 1991
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download NATO Science Programme Yearbook Compendium 1985 1989 book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Molecular Simulation Studies in Material and Biological Sciences

Molecular Simulation Studies in Material and Biological Sciences Book
Author : Kholmirzo Kholmurodov
Publisher : Nova Publishers
Release : 2007
ISBN : 9781594546075
Language : En, Es, Fr & De

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Book Description :

Book & CD. Computer molecular simulations of complex multi-particle systems play a fascinating role in fundamental physics, biochemical and life sciences. Having an increasingly significant impact on many applied industries, especially in modern biophysical and nanotechnological areas, molecular simulation provides a set of tools for predicting many functional properties of molecular systems. The chemical, pharmaceutical, materials and related industries -- all share the computer molecular simulation methods. The molecular simulation studies cover different fields of either biological processes -- protein folding and electron densities of DNA and proteins, or thin film formations and surface-cluster phenomena in nanoelectronics, synthetic copolymers and biopolymer design in biochemistry, so on. Practically all of the world's present supercomputers and many specially developed high performance computing clusters over the world are performing molecular simulations or are aimed on these needs. This book presents leading international research in this dynamic field.