目錄
1 Overview
1.1 Energetic materials
1.2 Intrinsic structures of energetic materials
1.3 Benefits of the introduction of intrinsic structures
1.4 Intention and organization of this book
References
2 Category of energetic crystals
2.1 Introduction
2.2 Criterion for categorizing energetic crystals
2.2.1 Primary constituent part
2.2.2 Type of energetic crystals
2.3 Category of energetic crystals
2.3.1 Energetic molecular crystal
2.3.2 Energetic ionic crystal
2.3.3 Energetic atomic crystal
2.3.4 Energetic metallic crystal
2.3.5 Energetic mixed-type crystal
2.4 Understanding of energetic crystals
2.4.1 Relationship between interactions of PCPs and crystal stability
2.4.2 Relationship between crystal types and energy content
2.5 Conclusions and outlooks
References
3 Application of molecular simulation methods in treating intrinsic structures of energetic materials
3.1 Introduction
3.1.1 Weight of molecular simulation in energetic material researches
3.1.2 Application of molecular simulation
3.2 Quantum chemical methods for treating energetic molecules
3.2.1 Overview on quantum chemical methods
3.2.2 Description for geometric structure
3.2.3 Description for electronic structure
3.2.4 Description for energetics
3.2.5 Description for reactivity
3.3 Dispersion-corrected DFT methods and their application
3.3.1 Density prediction
3.3.2 Geometric prediction
3.3.3 Lattice energy prediction
3.3.4 Comparison for computation efficiency
3.4 Molecular FF methods and their application
3.4.1 Classic FFs and their application
3.4.2 Consistent FFs and their application
3.4.3 Reactive force field and their application
3.5 Hirshfeld surface analysis method and its application
3.5.1 Principle
3.5.2 Description for intermolecular interaction
3.5.3 Description for a same molecule in various crystal environments
3.5.4 Description for a same ion in various crystal environments
3.5.5 Predictions for the shear sliding characteristic and impact sensitivity
3.5.6 Summary of advantages and disadvantages of the Hirshfeld surface method
3.6 Codes and database applied for energetic molecules and crystals
3.6.1 Gaussian
3.6.2 Multiwfn
3.6.3 VASP
3.6.4 Materials Studio
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4 Energetic molecules and energetic single-component molecular crystals
5 Polymorphism and polymorphic transition in energetic molecular crystals
6 Energetic ionic crystals
7 Energetic cocrystals
8 Energetic atomic crystals, energetic metallic crystals, and energetic mixed-type crystals
9 Hydrogen bonding, hydrogen transfer, and halogen bonding
10 n-stacking in energetic crystals
11 Crystal engineering for creating low sensitivity and high energy materials
Appendix I Symbols and meanings
Appendix II Abbreviations and full names of molecules
Appendix III Crystal codes and full names
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