molecular modeling of the sensitivities of energetic materials

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Molecular Modeling of the Sensitivities of Energetic Materials
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Publisher : Elsevier
Release Date :
ISBN 10 : 0128231106
Pages : 486 pages
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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 I, Parts II and III then explore relationships between sensitivity, molecular structure, and crystal structure, before going on to discuss insights from numerical simulations in Part IV. Part V 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 the importance of combining these 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

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

GET BOOK!
Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials is an authoritative guide to this exciting field of research, providing practical guidelines for implementing predictive models and their application to the search for new compounds. Beginning with an introduction to experimental aspects, the book then explores relationships between sensitivity, molecular structure

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The 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

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Sensitivity of Polymer bonded Explosives from Molecular Modeling Data

Download or read online Sensitivity of Polymer bonded Explosives from Molecular Modeling Data written by David Brochu, published by Unknown which was released on 2018. Get Sensitivity of Polymer bonded Explosives from Molecular Modeling Data Books now! Available in PDF, ePub and Kindle.

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Green 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

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Energetic 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

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Semiannual, with semiannual and annual indexes. References to all scientific and technical literature coming from DOE, its laboratories, energy centers, and contractors. Includes all works deriving from DOE, other related government-sponsored information, and foreign nonnuclear information. Arranged under 39 categories, e.g., Biomedical sciences, basic studies; Biomedical sciences, applied studies; Health

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Overviews 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.

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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

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Energetic 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

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Mechanochemical 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

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Overviews 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

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2017 2018 Assessment of the Army Research Laboratory

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

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Energetic Materials

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

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Chemistry 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

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