Molecular Modeling of the Sensitivities of Energetic Materials

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

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  • Author : Didier Mathieu
  • Publisher : Elsevier
  • Pages : 265 pages
  • ISBN : 9780128229712
  • Rating : 4/5 from 21 reviews
CLICK HERE TO GET THIS BOOKMolecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials
  • Author : Didier Mathieu
  • Publisher : Elsevier
  • Release : 15 June 2021
GET THIS BOOKMolecular Modeling of the Sensitivities of Energetic Materials

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

The Properties of Energetic Materials

The Properties of Energetic Materials
  • Author : Mohammad Hossein Keshavarz,Thomas M. Klapötke
  • Publisher : Walter de Gruyter GmbH & Co KG
  • Release : 25 October 2021
GET THIS BOOKThe Properties of Energetic Materials

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

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials
  • Author : Robert W Shaw,Thomas B Brill,Donald L Thompson
  • Publisher : World Scientific
  • Release : 02 August 2005
GET THIS BOOKOverviews of Recent Research on Energetic Materials

' 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

Green Energetic Materials

Green Energetic Materials
  • Author : Tore Brinck
  • Publisher : John Wiley & Sons
  • Release : 15 January 2014
GET THIS BOOKGreen Energetic Materials

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

Energetic Materials

Energetic Materials
  • Author : Veera Boddu,Paul Redner
  • Publisher : CRC Press
  • Release : 07 December 2010
GET THIS BOOKEnergetic Materials

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,

Mechanochemical Processes in Energetic Materials

Mechanochemical Processes in Energetic Materials
  • Author : Adam A. L. Michalchuk
  • Publisher : Springer Nature
  • Release : 23 November 2020
GET THIS BOOKMechanochemical Processes in Energetic Materials

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

Overviews of Recent Research on Energetic Materials

Overviews of Recent Research on Energetic Materials
  • Author : Robert W. Shaw,Thomas B. Brill,Donald Leo Thompson
  • Publisher : World Scientific Publishing Company Incorporated
  • Release : 19 January 2022
GET THIS BOOKOverviews of Recent Research on Energetic Materials

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

Chemistry of High-Energy Materials

Chemistry of High-Energy Materials
  • Author : Thomas M. Klapötke
  • Publisher : Walter de Gruyter GmbH & Co KG
  • Release : 13 November 2015
GET THIS BOOKChemistry of High-Energy Materials

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

Energetic Materials

Energetic Materials
  • Author : Anonim
  • Publisher : Elsevier
  • Release : 21 November 2003
GET THIS BOOKEnergetic Materials

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

Energetic Materials

Energetic Materials
  • Author : Anonim
  • Publisher : Elsevier
  • Release : 25 November 2003
GET THIS BOOKEnergetic Materials

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,

Molecular Modeling and Multiscaling Issues for Electronic Material Applications

Molecular Modeling and Multiscaling Issues for Electronic Material Applications
  • Author : Nancy Iwamoto,Matthew M.F. Yuen,Haibo Fan
  • Publisher : Springer Science & Business Media
  • Release : 18 January 2012
GET THIS BOOKMolecular Modeling and Multiscaling Issues for Electronic Material Applications

Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics