Energetic Materials: Part 2. Detonation, Combustion
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Table of contents
- Copyright Pageiv
- Prefacev
- Table of Contents, Part 2xiii
- Part 2: Overview of Research in Energetic Materials1
- Chapter 1. Sensitivity Correlations5
- 1. Introduction5
- 2. Background7
- 3. Sensitivity Correlations8
- 4. TATB: A Case Study10
- 5. Electrostatic Potential12
- 6. Summary17
- Chapter 2. A Study of Chemical Micro-Mechanisms of Initiation of Organic Polynitro Compounds25
- 1. Introduction25
- 2. Data Sources27
- 3. Basic Mechanisms of Thermal Decomposition of Organic Polynitro and Polynitroso Compounds35
- 4. Initiation of Polynitro Compounds36
- 5. Conclusions46
- Chapter 3. Dynamics of Energy Disposal in Unimolecular Reactions53
- 1. Chemical Issues in the Initiation of Detonations54
- 2. The Key Role of Unimolecular Reactions54
- 3. Quantum Chemistry Provides Potential Energy Surface56
- 4. Computing the Reaction Path57
- 5. The Reaction Hamiltonian61
- 6. Methylene Nitramine Decomposition64
- 7. Concluding Remarks68
- Chapter 4. Initiation and Decomposition Mechanisms of Energetic Materials71
- 1. Introduction71
- 2. Initiation Models72
- 3. Nonradiative Energy Transfer in Nitromethane73
- 4. Effects of Pressure and Vacancies75
- 5. Decomposition of HMX87
- Chapter 5. Initiation due to Plastic Deformation from Shock or Impact101
- 1. Introduction101
- 2. AFM and STM Observations of the Microscopic Processes of Plastic Deformation103
- 3. Theoretical Developments108
- 4. Calculations113
- 5. Conclusions120
- Chapter 6. Fast Molecular Processes in Energetic Materials125
- 1. Introduction125
- 2. The Phenomenology of Energetic Materials126
- 3. Molecular Level Structure of Energetic Materials143
- 4. Up-pumping, Sensitivity and Ignition153
- 5. Hot Spot Formation in Porous Materials168
- 6. Molecular Response in Detonation172
- 7. Fast Processes in Nanometric Energetic Materials175
- 8. Concluding Remarks179
- Chapter 7. The Equation of State and Chemistry of Detonation Products193
- 1. Introduction193
- 2. Computational Method198
- 3. Fluid Equations of State200
- 4. Condensed Equations of State207
- 5. Application to Detonation209
- 6. Experimental210
- 7. Results and Discussion213
- 8. Conclusions221
- Chapter 8. Combustion Mechanisms and Simplified-Kinetics Modeling of Homogeneous Energetic Solids225
- 1. Introduction226
- 2. Mathematical Model of Macroscopically Steady Combustion227
- 3. Results for Macroscopically Steady Combustion249
- 4. Quasi-Steady Theory of Unsteady Condition273
- 5. Results for Quasi-Steady, Oscillatory Combustion278
- 6. Intrinsic Stability288
- 7. Concluding Remarks290
- Chapter 9. Modeling of Nitramine Propellant Combustion and Ignition295
- 1. Introduction297
- 2. Theoretical Formulation302
- 3. Numerical Method314
- 4. Discussion of Model Results315
- 5. Concluding Remarks346
- Chapter 10. Use of Kinetic Models for Solid State Reactions in Combustion Simulations351
- 1. Introduction351
- 2. Model356
- 3. Results and Discussion360
- 4. Conclusion369
- Chapter 11. Towards Reliable Prediction of Kinetics and Mechanisms for Elementary Processes: Key Com373
- 1. Introduction374
- 2. Computational Methods375
- 3. Results and Discussion379
- 4. Concluding Remarks436
- Index for Parts 1 and 2445
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 several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description. The second half of this volume focuses upon combustion. Extensive studies model ignition and combustion, with applications to different propellants. The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate.
Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.
- Overall emphasis is on theory and computation, presented in the context of relevant experimental work
- Presents a unique state-of-the-art treatment of the subject
- Contributors are preeminent researchers in the 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 several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description. The second half of this volume focuses upon combustion. Extensive studies model ignition and combustion, with applications to different propellants. The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate.
Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.
- Overall emphasis is on theory and computation, presented in the context of relevant experimental work
- Presents a unique state-of-the-art treatment of the subject
- Contributors are preeminent researchers in the field