Molecular Modeling of the Sensitivities of Energetic Materials
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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.
Key Features
- 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
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
- Cover image
- Title page
- Table of Contents
- Copyright
- Contributors
- Preface
- Part I: Experimental aspects
- Chapter 1: Overview of energetic materials
- Abstract
- 1: General principles
- 2: Gun propellants
- 3: Primary explosives
- 4: Secondary explosives
- 5: Propellants
- 6: Pyrotechnics
- References
- Chapter 2: Characterizing responses to insults from energetic materials
- Abstract
- 1: Impact sensitivity tests
- 2: Friction sensitivity test
- 3: Shock sensitivity tests
- 4: Electrostatic discharge sensitivity tests
- 5: Thermal self-initiation and decomposition sensitivity tests
- 6: Conclusion
- References
- Further reading
- Part II: Relationships with molecular structure
- Chapter 3: Relationships with oxygen balance and bond dissociation energies
- Abstract
- References
- Chapter 4: Properties of molecular charge distributions affecting the sensitivity of energetic materials
- Abstract
- 1: Introduction
- 2: Theoretical foundations and methods
- 3: Modeling of sensitivity based on the molecular charge density
- 4: Final remarks
- Acknowledgments
- References
- Chapter 5: Estimation methods for sensitivities to various stimuli
- Abstract
- 1: Introduction
- 2: Estimation methods
- 3: Impact sensitivity
- 4: Shock sensitivity
- 5: Electrostatic discharge sensitivity
- 6: Heat sensitivity
- 7: Friction sensitivity
- 8: Conclusion
- References
- Chapter 6: General quantitative structure–property relationships and machine learning correlations to energetic material sensitivities
- Abstract
- 1: Introduction
- 2: Traditional QSPR methods for energetic materials sensitivity
- 3: QSPR machine learning models for energetic materials sensitivity
- 4: Concluding remarks
- References
- Further reading
- Chapter 7: Thermal initiation and propagation of the decomposition process
- Abstract
- 1: Introduction
- 2: Direct scenario
- 3: Indirect scenario
- 4: Two-states model of a loaded material
- 5: Conclusion
- References
- Part III: Relationships involving the crystal structure
- Chapter 8: Some molecular and crystalline factors that affect the sensitivities of explosives
- Abstract
- 1: The challenge
- 2: Initiation of detonation
- 3: Some factors related to sensitivity
- 4: A contradiction?
- 5: Sensitivity and molecular/crystal structure
- 6: Substituent effects upon sensitivity
- 7: Discussion and summary
- References
- Chapter 9: Interplay between chemical and mechanical factors
- Abstract
- 1: Definition of the problem
- 2: Band gap compressibility
- 3: Bulk modulus
- 4: Crystal packing and growth morphology
- 5: Empirical models
- 6: Conclusions
- Acknowledgments
- References
- Chapter 10: From lattice vibrations to molecular dissociation
- Abstract
- 1: Introduction
- 2: Background theory
- 3: Predicting the impact sensitivities for a diverse range of energetic molecular crystals
- 4: Discussion and future outlook
- References
- Chapter 11: Role of electronic excited states in the initiation of explosives
- Abstract
- 1: Introduction
- 2: Electronic structure and excited states
- 3: Band structure and defects
- 4: Electronic transitions
- 5: Initiation mechanisms and excited states
- 6: Conclusion
- References
- Part IV: Insight from numerical simulations
- Chapter 12: Molecular dynamics simulation of hot spot formation and chemical reactions
- Abstract
- 1: Introduction
- 2: Simulation techniques for initiation
- 3: Void collapse and hot spot formation
- 4: Influence of extended defects
- 5: Simulation of decomposition mechanisms
- 6: Granular and composite systems
- 7: Conclusion
- References
- Chapter 13: Quantum chemical investigations of reaction mechanism
- Abstract
- 1: Introduction
- 2: Reactions at high temperatures
- 3: Reactions at low temperatures coupled with high pressures
- 4: Reactions at high temperatures coupled with high pressures
- 5: Reactions at shock wave loading
- 6: Summary
- Acknowledgments
- References
- Chapter 14: Ranking explosive sensitivity with chemical kinetics derived from molecular dynamics simulations
- Abstract
- 1: Introduction
- 2: Arrhenius kinetics of time to explosion
- 3: Quantum molecular dynamics formalism
- 4: Simulations of explosive chemistry and Arrhenius kinetics
- 5: Discussion and conclusions
- Acknowledgments
- References
- Chapter 15: Chemical kinetics and the decomposition of secondary explosives
- Abstract
- 1: Introduction
- 2: Rate-limiting mechanisms: Solid-state chemistry and secondary explosives
- 3: Thermal ignition model
- 4: Adiabatic applications
- 5: Summary and comparison to experiment
- 6: Future directions
- References
- Part V: Applications to the design of new materials
- Chapter 16: Implementation of predictive models: Practical aspects
- Abstract
- 1: Introduction
- 2: Models based on crystal structure
- 3: Models based on molecular geometry
- 4: Models based on structural formula
- 5: Worked-out example: Modeling friction sensitivity
- 6: Conclusion
- References
- Chapter 17: Molecular and crystal insights into the structural design of low-sensitivity energetic materials
- Abstract
- 1: Molecular concerns in the structural design of low-sensitivity energetic materials
- 2: Crystal concerns in the design of low-sensitivity energetic materials
- 3: Conclusion
- References
- Index
Product details
- No. of pages: 486
- Language: English
- Copyright: © Elsevier 2022
- Published: April 1, 2022
- Imprint: Elsevier
- eBook ISBN: 9780128231104
- Paperback ISBN: 9780128229712
About the Editor
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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