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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

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data

Sensitivity of Polymer bonded Explosives from Molecular Modeling Data Book
Author : David Brochu
Publisher : Unknown
Release : 2018
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Sensitivity of Polymer bonded Explosives from Molecular Modeling Data book written by David Brochu, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

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 : 3110521881
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.

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.

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 '

Green Energetic Materials

Green Energetic Materials Book
Author : Tore Brinck
Publisher : John Wiley & Sons
Release : 2014-01-15
ISBN : 1118676467
Language : En, Es, Fr & De

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Book Description :

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.

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.

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.

Shock Compression of Condensed Matter 2001

Shock Compression of Condensed Matter   2001 Book
Author : Michael D. Furnish,Naresh N. Thadhani,Yasuyuki Horie
Publisher : American Institute of Physics
Release : 2002
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

This collection of 336 papers discusses recent research on the response of inert and energetic materials to high-pressure environments produced by rapid loading phenomena. This includes theoretical, computational (modeling/simulation) and experimental studies of inert and energetic materials, as well as ballistic and material synthesis studies and advances in experimental techniques. All papers have been peer-reviewed.

Mechanochemical Processes in Energetic Materials

Mechanochemical Processes in Energetic Materials Book
Author : Adam A. L. Michalchuk
Publisher : Springer Nature
Release : 2021-06-22
ISBN : 3030569667
Language : En, Es, Fr & De

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Book Description :

Download Mechanochemical Processes in Energetic Materials book written by Adam A. L. Michalchuk, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Theoretical Studies of the Sensitivity of Energetic Materials

Theoretical Studies of the Sensitivity of Energetic Materials Book
Author : Anonim
Publisher : Unknown
Release : 2003
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The research supported by AFOSR grant F49620-00-1-0273 for the period 15 April 2000 to 14 April 2003 is described. The purpose of this research program is to develop atomic-level models for high energy density materials (HEDM), and to study their fundamental properties and behaviors that determine their suitability as practical propellants and explosives. The central focus of our research during this grant period was ionic energetic materials, although some studies of the interactions and reactions of energetic molecules with solid Al and Al(2)O(3), and of the hydrogen-bonded energetic solid 1,1 -diamino-2,2- dinitroethylene (FOX-7) were performed. The primary purpose of the work was to develop accurate models for describing the physical properties of strong oxidizing salts. We have successfully modeled crystal structures, melting, and liquid properties of ammonium dinitramide as a test case for our approaches, and we have partially developed models for ammonium nitrate and hydroxylammonium nitrate. A long-term goal of this work is to model the chemistry of ionic liquids and thus we have performed several quantum chemistry studies to determine the pathways for proton transfer and chemical decomposition of these three prototypical salts.

Energetic Materials

Energetic Materials Book
Author : John R. Sabin
Publisher : Academic Press
Release : 2014-02-10
ISBN : 0128004509
Language : En, Es, Fr & De

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Book Description :

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

Energetic Materials

Energetic Materials Book
Author : Anonim
Publisher : Elsevier
Release : 2003-11-21
ISBN : 9780080530918
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 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

2017 2018 Assessment of the Army Research Laboratory

2017 2018 Assessment of the Army Research Laboratory Book
Author : National Academies of Sciences, Engineering, and Medicine,Division on Engineering and Physical Sciences,Laboratory Assessments Board,Army Research Laboratory Technical Assessment Board
Publisher : National Academies Press
Release : 2019-08-15
ISBN : 0309491541
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Veera Boddu,Paul Redner
Publisher : CRC Press
Release : 2010-12-07
ISBN : 9781439835135
Language : En, Es, Fr & De

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Book Description :

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.

Shock Compression of Condensed Matter 2007

Shock Compression of Condensed Matter   2007 Book
Author : Mark Elert,Michael D. Furnish,Ricky Chau,Neil Holmes,Jeffrey Nguyen
Publisher : American Institute of Physics
Release : 2007-12-10
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

This volume embodies the most recent research on shock compression of condensed matter, and includes 335 plenary, invited and contributed papers on topics including equation of state, phase transitions, chemical reactions, and warm dense matter. Also covered are subject such as fracture, geophysics and planetary science, and energetic materials, among others. All papers are peer-reviewed, and recent developments in the field of shock compression of condensed matter are covered.

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.

Government Reports Announcements Index

Government Reports Announcements   Index Book
Author : Anonim
Publisher : Unknown
Release : 1996-09
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Government Reports Announcements Index book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Bulletin of the Korean Chemical Society

Bulletin of the Korean Chemical Society Book
Author : Anonim
Publisher : Unknown
Release : 2005
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Bulletin of the Korean Chemical Society book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Fundamental Properties and Processes of Energetic Materials

Fundamental Properties and Processes of Energetic Materials Book
Author : Oscar Ulises Ojeda Mota
Publisher : Unknown
Release : 2012
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Energetic materials comprise a set of systems of tremendous technological importance. Besides helping shape landscapes to establish communications, they have been used to reach fuel reservoirs, deploy safety bags and prevent heart strokes. Understanding its behavior can help in attaining strategic and tactical superiority, and importantly, preserve lives of people who handle these materials. The large discrepancy in length and time scales at which characteristic processes of energetic materials are of relevance pose a major challenge for current simulation techniques. We present a systematic study of crystalline energetic materials of different sensitivity and analyze their properties at different theoretical levels. Equilibrium structures, vibrational frequencies, conformational rearrangement and mechanical properties can be calculated within the density functional theory and molecular dynamics at finite temperatures. We have found marked differences in the calculated properties in systems with ranging sensitivities. Reactions at elevated temperatures have been studied using ab initio molecular dynamics method for crystals of nitroethane. Furthermore, while presenting the state of the art of energetic materials modeling, the limitations of each methodology are also discussed. Prospective systems and an elasticity driven approach that can be applied to other type of materials is also presented.