Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials
Author: Didier Mathieu
Publsiher: Elsevier
Total Pages: 265
Release: 2021-06-15
ISBN 10: 9780128229712
ISBN 13: 0128229713
Language: EN, FR, DE, ES & NL

Molecular Modeling of the Sensitivities of Energetic Materials Book Review:

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

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data
Author: David Brochu
Publsiher: Unknown
Total Pages: 36
Release: 2018
ISBN 10: 1928374650XXX
ISBN 13: OCLC:1126314626
Language: EN, FR, DE, ES & NL

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data Book Review:

The Properties of Energetic Materials

The Properties of Energetic Materials
Author: Mohammad Hossein Keshavarz,Thomas M. Klapötke
Publsiher: Walter de Gruyter GmbH & Co KG
Total Pages: 284
Release: 2021-10-25
ISBN 10: 3110740249
ISBN 13: 9783110740240
Language: EN, FR, DE, ES & NL

The Properties of Energetic Materials Book Review:

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
Author: Veera Boddu,Paul Redner
Publsiher: CRC Press
Total Pages: 280
Release: 2010-12-07
ISBN 10: 9781439835135
ISBN 13: 1439835136
Language: EN, FR, DE, ES & NL

Energetic Materials Book Review:

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.

Mechanochemical Processes in Energetic Materials

Mechanochemical Processes in Energetic Materials
Author: Adam A. L. Michalchuk
Publsiher: Springer Nature
Total Pages: 185
Release: 2020-11-23
ISBN 10: 3030569667
ISBN 13: 9783030569662
Language: EN, FR, DE, ES & NL

Mechanochemical Processes in Energetic Materials Book Review:

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.

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials
Author: Robert W. Shaw,Thomas B. Brill,Donald Leo Thompson
Publsiher: World Scientific Publishing Company Incorporated
Total Pages: 509
Release: 2005
ISBN 10: 9789812561718
ISBN 13: 9812561714
Language: EN, FR, DE, ES & NL

Overviews of Recent Research on Energetic Materials Book Review:

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

Green Energetic Materials

Green Energetic Materials
Author: Tore Brinck
Publsiher: John Wiley & Sons
Total Pages: 304
Release: 2014-01-15
ISBN 10: 1118676467
ISBN 13: 9781118676462
Language: EN, FR, DE, ES & NL

Green Energetic Materials Book Review:

This comprehensive book presents a detailed account of research and recent developments in the field of green energetic materials, including pyrotechnics, explosives and propellants. This area is attracting increasing interest in the community as it undergoes a transition from using traditional processes, to more environmentally-friendly procedures. The book covers the entire line of research from the initial theoretical modelling and design of new materials, to the development of sustainable manufacturing processes. It also addresses materials that have already reached the production line, as well as considering future developments in this evolving field.

Energy Research Abstracts

Energy Research Abstracts
Author: Anonim
Publsiher: Unknown
Total Pages: 135
Release: 1994
ISBN 10: 1928374650XXX
ISBN 13: PSU:000052606298
Language: EN, FR, DE, ES & NL

Energy Research Abstracts Book Review:

Energetic Materials

Energetic Materials
Author: Anonim
Publsiher: Elsevier
Total Pages: 474
Release: 2003-11-21
ISBN 10: 9780080530918
ISBN 13: 0080530915
Language: EN, FR, DE, ES & NL

Energetic Materials Book Review:

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

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials
Author: Robert W Shaw,Thomas B Brill,Donald L Thompson
Publsiher: World Scientific
Total Pages: 532
Release: 2005-08-02
ISBN 10: 9814480908
ISBN 13: 9789814480901
Language: EN, FR, DE, ES & NL

Overviews of Recent Research on Energetic Materials Book Review:

' 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 '

Chemistry and Physics of Energetic Materials

Chemistry and Physics of Energetic Materials
Author: S.N. Bulusu
Publsiher: Springer Science & Business Media
Total Pages: 764
Release: 1990-05-31
ISBN 10: 9780792307457
ISBN 13: 0792307453
Language: EN, FR, DE, ES & NL

Chemistry and Physics of Energetic Materials Book Review:

Proceedings of the NATO Advanced Study Institute on Chemistry and Physics of the Molecular Processes in Energetic Materials, Altavilla Milicia, Sicily, Italy, September 3-15, 1989

The Properties of Energetic Materials

The Properties of Energetic Materials
Author: Mohammad Hossein Keshavarz,Thomas M. Klapötke
Publsiher: Walter de Gruyter GmbH & Co KG
Total Pages: 207
Release: 2017-11-20
ISBN 10: 3110521881
ISBN 13: 9783110521887
Language: EN, FR, DE, ES & NL

The Properties of Energetic Materials Book Review:

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.

2017 2018 Assessment of the Army Research Laboratory

2017 2018 Assessment of the Army Research Laboratory
Author: National Academies of Sciences, Engineering, and Medicine,Division on Engineering and Physical Sciences,Laboratory Assessments Board,Army Research Laboratory Technical Assessment Board
Publsiher: National Academies Press
Total Pages: 254
Release: 2019-08-15
ISBN 10: 0309491541
ISBN 13: 9780309491549
Language: EN, FR, DE, ES & NL

2017 2018 Assessment of the Army Research Laboratory Book Review:

The Army Research Laboratory (ARL) is the corporate laboratory for the U.S. army, which bridges scientific and military communities. The ARL is critical in maintaining the United States' dominant military power through its advanced research and analysis capabilities. The National Academies of Sciences, Engineering, and Medicine's Army Research Laboratory Technical Assessment Board (ARLTAB) conducts biennial assessments of the scientific and technical quality of the facilities. These assessments are necessary to ensure that the ARL's resources and quality of programs are maximized. 2017-2018 Assessment of the Army Research Laboratory includes findings and recommendations regarding the quality of the ARL's research, development, and analysis programs. The report of the assessment is subdivided by the ARL's Science and Technology campaigns, including Materials Research, Sciences for Lethality and Protection, Information Sciences, Computational Sciences, Sciences for Maneuver, Human Sciences, and Analysis and Assessment. This biennial report summarizes the findings for the 2017-2018 period.

Energetic Materials

Energetic Materials
Author: Manoj K. Shukla,Veera M. Boddu,Jeffery A. Steevens,Reddy Damavarapu,Jerzy Leszczynski
Publsiher: Springer
Total Pages: 482
Release: 2017-10-09
ISBN 10: 3319592084
ISBN 13: 9783319592084
Language: EN, FR, DE, ES & NL

Energetic Materials Book Review:

This book offers a comprehensive account of energetic materials, including their synthesis, computational modeling, applications, associated degradation mechanisms, environmental consequences and fate and transport. This multi-author contributed volume describes how armed forces around the world are moving their attention from legacy explosive compounds, which are heat and shock sensitive (thus posing greater challenges in terms of handling and storage), to the insensitive munitions compounds/formulations such as insensitive munitions explosive (IMX) and the Picatinny Arsenal Explosive (PAX) series of compounds. The description of energetic materials focuses on explosives, pyrotechnic compositions, and propellants. The contributors go on to explain how modern generation energetic compounds must be insensitive to shock and heat but at the same time yield more energy upon explosion. Nanoinspired and/or co-crystallized energetic materials offer another route to generate next-generation energetic materials, and this authoritative book bridges a large gap in the literature by providing a comprehensive analysis of these compounds. Additionally, it includes a valuable overview of energetic materials, a detailed discussion of recent advances on future energetic compounds, nanotechnology in energetic materials, environmental contamination and toxicity, assessment of munitions lethality, the application quantitative structure–activity relationship (QSAR) in design of energetics and the fate and transport of munition compounds in the environment.

Energetic Compounds

Energetic Compounds
Author: Mohammad Hossein Keshavarz,Thomas M. Klapötke
Publsiher: Walter de Gruyter GmbH & Co KG
Total Pages: 164
Release: 2020-05-05
ISBN 10: 3110677652
ISBN 13: 9783110677652
Language: EN, FR, DE, ES & NL

Energetic Compounds Book Review:

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.

Chemistry of High Energy Materials

Chemistry of High Energy Materials
Author: Thomas M. Klapötke
Publsiher: Walter de Gruyter GmbH & Co KG
Total Pages: 335
Release: 2015-11-13
ISBN 10: 3110439336
ISBN 13: 9783110439335
Language: EN, FR, DE, ES & NL

Chemistry of High Energy Materials Book Review:

Chemistry of High-Energy Materials continues in this new and revised 3rd edition to provide fundamental scientific insights into primary and secondary explosives, propellants, rocket fuel and pyrotechnics. The contents of the previous edition were meticulously updated and recent research developments added to this graduate-level textbook. Applications in military and civil fields are discussed. Especially environmental issues caused by lead-based primary explosives, perchlorates in pyrotechnic formulations and modern signal flare compositions are discussed and current research presented. Further additions include the understanding of the mechanism and continuing development of laser ignition methods, techniques for the characterization of detonators and their output as well as principles and effects of underwater explosions. New in the 3rd Edition: • Revised and updated content, new study problems and questions. • Extended examination of the application of ionic liquids in the field and hydrodynamics. • Intended for advanced students in chemistry, materials science and engineering, as well as to all those working in defense technology. "This book makes a nice addition to the shelf of everyone involved with energetic materials. As such it is recommended as a very useful reference for both students and experienced readers." Ernst-Christian Koch on the 2nd Edition in: Propellants Explosive Pyrotechnics 16/2011 Upcoming titles by Thomas M. Klapötke: Energetic Materials Encyclopedia (January 2018) Thomas M. Klapötke CSci CChem FRSC was from 1995 until 1997 Ramsay Professor of Chemistry at the University of Glasgow in Scotland. Since 1997 he has held the Chair of Inorganic Chemistry at LMU Munich.

Energetic Materials

Energetic Materials
Author: Ulrich Teipel
Publsiher: John Wiley & Sons
Total Pages: 643
Release: 2006-03-06
ISBN 10: 3527604936
ISBN 13: 9783527604937
Language: EN, FR, DE, ES & NL

Energetic Materials Book Review:

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.

Chemistry of High Energy Materials

Chemistry of High Energy Materials
Author: Thomas M. Klapötke
Publsiher: Walter de Gruyter GmbH & Co KG
Total Pages: 385
Release: 2017-08-21
ISBN 10: 311053679X
ISBN 13: 9783110536799
Language: EN, FR, DE, ES & NL

Chemistry of High Energy Materials Book Review:

The 4th revised edition expands on the basic chemistry of high energy materials of the precious editions and examines new research developments, including hydrodynamics and ionic liquids. Applications in military and civil fields are discussed. This work is of interest to advanced students in chemistry, materials science and engineering, as well as to all those working in defense technology.

Molecular Theory of Detonation Initiation

Molecular Theory of Detonation Initiation
Author: Anonim
Publsiher: Unknown
Total Pages: 135
Release: 2016
ISBN 10: 1928374650XXX
ISBN 13: OCLC:951618471
Language: EN, FR, DE, ES & NL

Molecular Theory of Detonation Initiation Book Review:

Our review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Lastly, our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

High Energy Density Materials

High Energy Density Materials
Author: Thomas M. Klapötke
Publsiher: Springer
Total Pages: 286
Release: 2007-06-12
ISBN 10: 3540722025
ISBN 13: 9783540722021
Language: EN, FR, DE, ES & NL

High Energy Density Materials Book Review: