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Elsevier

Molecular Modeling of the Sensitivities of Energetic Materials

  • 1st Edition, Volume 22 - April 1, 2022
  • Latest edition
  • Editor: Didier Mathieu
  • Language: English

Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure… Read more

Description

Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and 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, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants.

Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules.

Key features

  • Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters
  • Provides an overview of experimental findings and knowledge in a quick and accessible format
  • Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses

Readership

Researchers in the fields of energetic material study, design, development and production, computational chemists, materials chemists and physical chemists across academia and industry

Table of contents

Part I. Experimental aspects

1. Overview of energetic materials

2. Characterizing responses to insults from energetic materials

Part II. Relationships with molecular structure

3. Relationships with oxygen balance and bond dissociation energies

4. Relationships based on molecular charge distribution

5. Evaluation of sensitivities based on density functional calculations

6. General Quantitative Structure-Property Relationships

7. Thermal initiation and propagation of the decomposition process

Part III. Relationships involving the crystal structure

8. Combined influence of molecular and crystal factors

9. Interplay between chemical and mechanical factors

10. From lattice vibrations to molecular dissociation

11. Role of electronically excited states

Part IV. Insight from numerical simulations

12. Molecular Modeling of the Sensitivities of Energetic Materials

13. Quantum chemical investigations of reaction mechanisms

14. Correlation between chemical rates and sensitivity

15. Chemical kinetic modeling

Part V. Applications to the design of new materials

16. Implementation of predictive models: practical aspects

17. Accounting for sensitivity in the design of energetic materials

Product details

  • Edition: 1
  • Latest edition
  • Volume: 22
  • Published: April 1, 2022
  • Language: English

About the editor

DM

Didier Mathieu

Didier Mathieu has been researching the molecular modelling of energetic materials at the Commissariat a L'Energie Atomique since 1994. After completing his studies in Physics Engineering at the Institut Polytechnique de Grenoble, France, he stayed on to complete a Masters in Condensed Matter Physics and a PhD in Physical Sciences, before moving on to a French Habilitation to supervise research at the University of Tours. He has published over 50 research papers relating to the fields of polymer physics and molecular modelling of energetic materials, and has extensive practical experience in the field.
Affiliations and expertise
French Alternative Energies and Atomic Energy Commission (CEA), Le Ripault, France

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