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Energetic materials /
Annotation
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Kidlington, Oxford :
Academic Press,
2014.
|
| Edición: | First edition. |
| Colección: | Advances in quantum chemistry ;
v. 69. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- Front Cover; Energetic Materials; Copyright; Contents; Preface; Contributors; Chapter One: Detonation Performance and Sensitivity; 1. An Uneasy Coexistence; 2. Predicting Detonation Performance; 3. Predicting Sensitivity; 4. Examination of Some Concepts Relating to Sensitivity; 4.1. Trigger linkages; 4.2. Molecular electrostatic potentials; 4.3. Free space in crystal lattice; 5. The Quest for Balance; 5.1. N/C ratio in molecular framework; 5.2. Planar molecules; 5.3. Amino substituents; 5.4. Some final comments; Acknowledgment; References.
- Chapter Two: On the Release of Stored Energy from Energetic Materials1. Introduction; 2. General Theoretical Approach; 2.1. Conical intersections; 3. Reaction Mechanisms for Energetic Molecule Decomposition Following Electronic Excitation; 3.1. Nitramines (DMNA, RDX, HMX, CL20); 3.1.1. DMNA; 3.1.2. RDX; 3.2. Furazans; 3.3. Tetrazine and tetrazine N-Oxide energetics (daato, data, acto); 3.4. PETN [C(CH2ONO2)4]; 3.5. Imidazoles: Mono- and dinitro; 4. Future Directions, New Systems, Conclusions; Acknowledgments; References.
- Chapter Three: Quantum-Chemical Modeling of Energetic Materials: Chemical Reactions Triggered by Defects, Deformations, an ... 1. Introduction; 2. Methods; 2.1. Molecular calculations; 2.2. Chemical kinetics; 2.3. Periodic calculations; 2.4. Embedded cluster calculations; 3. Decomposition of Gas-Phase Molecules; Obtaining mechanisms and kinetics from quantum-chemical modeling; 3.1. Nitrate amines: A case study of �-HMX; 3.1.1. Reaction energies, activation barriers, and kinetics; 3.2. Nitrate esters: A case study of PETN; 3.3. Novel nitro-arenes: Case study of BNFF derivatives.
- 3.3.1. Comparing BNFF-1 and ANFF-13.4. Overall trends in the decomposition of nitro molecules; 4. Charged and Excited States: New Physics and Challenges; 4.1. Dissociation mechanisms of excited and charged DADNE molecules; 4.2. Modeling electron and hole polarons; 4.2.1. Periodic polaron calculations; 4.2.2. Embedded cluster model polaron calculations; 4.2.3. Significance; 5. Chemical Reactions in Condensed Energetic Materials: Uncertainties and Insights; 5.1. Shear-strain deformations in DADNE and TATB crystals; 5.1.1. Modeling shear-strain deformation in DADNE and TATB.
- 5.2. Autocatalytic aspects of early decomposition in ideal and deformed DADNE and TATB5.3. Concept of hot spots: Revisited; 5.4. Effect of defects: Vacancies, voids, and surfaces; 5.4.1. Decomposition of the (101) and (110) crystal surfaces in PETN; 5.5. Polar surfaces: Origin of surface conductivity; 6. Conclusion and Future Research Directions; Acknowledgments; References; Chapter Four: Geometric Metastability in Molecules as a Way to Enhance Energy Storage; 1. Introduction; 2. Theory Developments; 3. Predictive Theory in Search of HEDM; 3.1. The tetrahedral N4.