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Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials
  • Author : Didier Mathieu
  • Publsiher : Elsevier
  • Release : 15 June 2021
  • ISBN : 9780128229712
  • Pages : 265 pages
  • Rating : 4/5 from 21 ratings
GET THIS BOOKMolecular Modeling of the Sensitivities of Energetic Materials

Summary:
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


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

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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

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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

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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

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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 : 20 November 2017
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

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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,

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Theoretical Studies of the Sensitivity of Energetic Materials

Theoretical Studies of the Sensitivity of Energetic Materials
  • Author : Anonim
  • Publisher : Anonim
  • Release : 27 October 2021
GET THIS BOOKTheoretical Studies of the Sensitivity of Energetic Materials

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

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Chemistry of High-Energy Materials

Chemistry of High-Energy Materials
  • Author : Thomas M. Klapötke
  • Publisher : Walter de Gruyter GmbH & Co KG
  • Release : 21 August 2017
GET THIS BOOKChemistry of High-Energy Materials

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.

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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,

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Energetic Materials

Energetic Materials
  • Author : Ulrich Teipel
  • Publisher : John Wiley & Sons
  • Release : 06 March 2006
GET THIS BOOKEnergetic Materials

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

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Modern Density Functional Theory: A Tool For Chemistry

Modern Density Functional Theory: A Tool For Chemistry
  • Author : P. Politzer,Jorge M. Seminario
  • Publisher : Elsevier
  • Release : 27 January 1995
GET THIS BOOKModern Density Functional Theory: A Tool For Chemistry

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book

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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

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