Energetic Materials (eBook)

Part 1. Decomposition, Crystal and Molecular Properties

JS Murray, Peter Politzer (Herausgeber)

eBook Download: EPUB | PDF

2003 | 1. Auflage
486 Seiten
Elsevier Science (Verlag)
978-0-08-053090-1 (ISBN)

Infos

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 energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems, this has been of considerable interest in recent years.

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

Inhalt

Front Cover 1
Energetic Materials: Part 1. Decomposition, Crystal and Molecular Properties 4
Copyright Page 5
Table of Contents 8
Part 1: Overview of Research in Energetic Materials 22
Chapter 1. A Survey of the Thermal Stability of Energetic Materials 26
1. Introduction 26
2. Nitrate Esters 28
3. Nitroarenes 32
4. Nitroalkanes 35
5. Nitramines 37
6. New Energetic Materials 40
7. Energetic Salts 48
8. Summary of Thermal Stability and our Approach 51
Chapter 2. Characterisation of Explosive Materials Using Molecular Dynamics Simulations 70
1. Introduction 70
2. Strategy of Molecular Dynamics Simulations 72
3. Results and Discussion 74
4. Conclusions 80
Chapter 3. Nitro< --->
1. Nitro < -->
2. Nitromethane< --->
3. Tautomerism in Substituted Nitroethylenes 90
4. Tautomerism in Nitroaromatic Compounds 93
5. Tautomerism in NTO, HMX, RDX and 5-Nitro- 1H-Tetrazole 98
Chapter 4. Decomposition Mechanism of 1,1-Diamino- Dinitroethylene (FOX-7): An Overview of the Quantum Chemical Calculation 112
1. Introduction 113
2. Nitroethylene Computational Details 116
3. Nitroethylene Results 117
4. DADNE Computational Details 119
5. DADNE Results and Discussion 120
6. Additional Check on the Accuracy of DFT Calculations 125
7. Concluding Remarks 125
Chapter 5. Quantum-chemical Dynamics with the Slater-Roothaan Method 132
1. Introduction 132
2. Robust and Variational Fitting 135
3. The Slater-Roothaan Method 137
4. Symmetry and Balanced DFT Dynamics 140
5. 2-D Chemical Dynamics 142
6. Conclusion 143
Chapter 6. Molecular Dynamics Simulations of Energetic Materials 146
1. Introduction 146
2. The General Method of Molecular Dynamics Simulations 149
3. Molecular Dynamics Studies of Energetic Materials 152
Chapter 7. Structure and Density Predictions for Energetic Materials 206
1. The Development of MOLPAK (MOLecular PAcKing) 209
2. Examples of Coordination Sphere Building Procedures 217
3. MOLPAK Overview and Structure Prediction 218
4. Summary and Challenges 232
Chapter 8. X-ray Crystallography - Beyond Structure in Energetic Materials 236
1. Introduction 236
2. Experimental Protocol 237
3. Data Reduction 239
4. Data Analysis 241
5. Refinements 245
6. Electron Density Distributions 246
7. Topological Analysis 249
8. Properties 256
9. Conclusion 264
Chapter 9. Computational Approaches to Heats of Formation 268
1. Introduction 268
2. Specific Approaches to .Hf 269
3. Computational Methodologies 273
4. Liquid and Solid Phase Heats of Formation 279
5. Applications and Discussion 280
6. Summary and Conclusions 292
Chapter 10. Thermodynamics and Mechanical Properties of HMX from Atomistic Simulations 300
1. Introduction 300
2. Force Field 302
3. Simulations of Liquid HMX 313
4. Crystalline HMX 323
5. Conclusions 341
Chapter 11. Optical absorption in PETN and RDX 348
1. Background 348
2. The Approach 349
3. Results for PETN and RDX 353
4. Conclusions and Future Work 359
Chapter 12. Interactions of Model Organic Species and Explosives with Clay Minerals 362
1. Introduction 362
2. Computational Methods 367
3. Interactions of Clay Minerals with Water Molecules 369
4. Interactions of Clay Minerals with Small Organic Molecules 377
5. Interactions of Clay Minerals with Energetic Materials 387
6. General Conclusions and Future Research Area 402
Chapter 13. Chemistry and Applications of Dinitramides 410
1. History 410
2. Synthetic Methods 411
3. Chemistry and Properties 413
4. Applications 419
5. Improvement of ADN 422
Chapter 14. Polynitrogens as Promising High-Energy Density Materials: Computational Design 426
1. Introduction 426
2. Known Computational Facts of Polynitrogens 428
3. Nitrogen-rich Compounds, ENn 436
4. Conclusions 439
Chapter 15. Electronic Structure Calculations as a Tool in the Quest for Experimental Verification of N4 442
1. Introduction 442
2. Energetics 443
3. Synthesis 450
4. Detection 454
5. Summary 458
Chapter 16. Changing the Properties of N5+ and N5- by Substitution 462
1. Introduction 462
2. Computational Methods 464
3. Results 465
4. Summary and Conclusions 473
Index for Parts 1 and 2 478

Produkt-Details

• Erscheint lt. Verlag: 25.11.2003
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Thermodynamik
• Themenwelt: Technik
• Themenwelt: Wirtschaft ► Betriebswirtschaft / Management ► Unternehmensführung / Management
• ISBN-10: 0-08-053090-7 / 0080530907
• ISBN-13: 978-0-08-053090-1 / 9780080530901