Static Compression of Energetic Materials (eBook)

Preface 6
Contents 10
Contributors 11
Diamond Anvil Cell Techniques 13
1.1 Introduction 13
1.2 Invention 14
1.3 Introduction of the Gasket Technique 26
1.4 Application to X-Ray Diffraction Techniques 29
1.5 The Ruby Fluorescence Pressure Measurement Technique 36
1.6 Hydrostatic Pressure-Transmitting Media 40
1.7 Some Basic Types of DACs 47
1.8 Optical Polarizing Microscopy 55
1.9 High P–T Properties of Explosives and Propellants 56
1.10 Summary 81
Notes 82
References 82
Synthesis of High-Nitrogen Energetic Material 87
2.1 Introduction 87
2.2 Polymeric Nitrogen 89
2.3 Transformation from Molecular to Polymeric Nitrogen 98
2.4 Conclusions 106
References 106
Equations of State and High-Pressure Phases of Explosives 111
3.1 Introduction 111
3.2 Equations of State 113
3.3 High-Pressure Phases 124
3.4 Discussion and Conclusions 132
References 136
Equations of State of Binders and Related Polymers 139
4.1 Introduction 139
4.2 Equations of State 146
4.3 Static Experimental Methods 164
4.4 Dynamic Experimentation 189
4.5 Conclusions 207
References 207
Reaction Kinetics 215
5.1 Introduction 215
5.2 Kinetic Models 216
5.3 Data 220
5.4 Conclusions 228
References 229
Understanding Shock-Induced Changes in Molecular Crystals 231
6.1 Introduction 231
6.2 Energetic Materials Under Shock Compression 233
6.3 Effects of Non-hydrostaticity 239
6.4 High-Pressure Polymorphism of Energetic Crystals 246
6.5 Shock Initiation of PETN Crystals 253
6.6 Concluding Remarks 259
References 259
Equilibrium Molecular Dynamics Simulations 267
7.1 Introduction 267
7.2 A Mesoscale Perspective on Energetic Materials 268
7.3 The Method of Molecular Dynamics 270
7.4 Properties Calculated in Static High-Pressure MD Simulations 272
7.5 Design of the Simulation 273
7.6 Development of Interaction Potentials 276
7.7 Identification of Key MD Simulations to Assess Interaction Potentials 278
7.8 Interaction Potentials Used in MD Simulations of Energetic Materials 280
7.9 Obstacles to Success, Identification of Challenges to Overcome 291
References 293
Modeling Defect-Induced Phenomena 303
8.1 Current State of the Field and Its Challenges 303
8.2 Modeling of Structure and Properties of Energetic Materials Containing Defects 309
8.3 Modeling Initiation of Chemical Reactions 323
8.4 Summary and Discussion of Perspectives 331
References 333
Index 339