Molecular Modeling of the Sensitivities of Energetic Materials
  • Author : Didier Mathieu
  • Release Date : 01 April 2022
  • Publisher : Elsevier
  • Genre : Science
  • Pages : 486
  • ISBN 13 : 9780128231104

Molecular Modeling of the Sensitivities of Energetic Materials Book 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 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

Molecular Modeling of the Sensitivities of Energetic Materials

Author : Didier Mathieu
Publisher : Elsevier
Genre : Science
Total View : 5083 Views
File Size : 45,6 Mb
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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 ...

Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials

Author : Didier Mathieu
Publisher : Elsevier
Genre : Science
Total View : 9839 Views
File Size : 44,7 Mb
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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 ...

The Properties of Energetic Materials

The Properties of Energetic Materials

Author : Mohammad Hossein Keshavarz,Thomas M. Klapƶtke
Publisher : Walter de Gruyter GmbH & Co KG
Genre : Science
Total View : 2464 Views
File Size : 51,6 Mb
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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 ...

Chemistry and Physics of Energetic Materials

Chemistry and Physics of Energetic Materials

Author : S.N. Bulusu
Publisher : Springer Science & Business Media
Genre : Science
Total View : 8293 Views
File Size : 42,8 Mb
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This book represents a collection of lectures presented at the NATO Advanced study Institute(ASI) on "Chemistry & Physics of the Molecular Processes in Energetic Materials", held at Hotel Torre Normanna, Altavilla Milicia, Sicily, Italy, September 3 to 15, 1989. The institute was attended by seventy participants including twenty lecturers, drawn from thirteen countries. ...

Energetic Materials

Energetic Materials

Author : Anonim
Publisher : Elsevier
Genre : Science
Total View : 9217 Views
File Size : 54,8 Mb
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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 ...

Mechanochemical Processes in Energetic Materials

Mechanochemical Processes in Energetic Materials

Author : Adam A. L. Michalchuk
Publisher : Springer Nature
Genre : Science
Total View : 2630 Views
File Size : 45,8 Mb
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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 ...

Energetic Materials

Energetic Materials

Author : John R. Sabin
Publisher : Academic Press
Genre : Science
Total View : 6788 Views
File Size : 44,7 Mb
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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 ...