Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants.
Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules.
1. Cover image - p. i 2. Title page - p. i 3. Table of Contents - p. i 4. Copyright - p. iv 5. Contributors - p. ix 6. Preface - p. xi 7. Part I: Experimental aspects - p. xiii 8. Chapter 1: Overview of energetic materials - p. 3 9. Chapter 2: Characterizing responses to insults from energetic materials - p. 29 10. Part II: Relationships with molecular structure - p. 63 11. Chapter 3: Relationships with oxygen balance and bond dissociation energies - p. 67 12. Chapter 4: Properties of molecular charge distributions affecting the sensitivity of energetic materials - p. 81 13. Chapter 5: Estimation methods for sensitivities to various stimuli - p. 107 14. Chapter 6: General quantitative structure–property relationships and machine learning correlations to energetic material sensitivities - p. 139 15. Chapter 7: Thermal initiation and propagation of the decomposition process - p. 157 16. Part III: Relationships involving the crystal structure - p. 169 17. Chapter 8: Some molecular and crystalline factors that affect the sensitivities of explosives - p. 173 18. Chapter 9: Interplay between chemical and mechanical factors - p. 195 19. Chapter 10: From lattice vibrations to molecular dissociation - p. 215 20. Chapter 11: Role of electronic excited states in the initiation of explosives - p. 233 21. Part IV: Insight from numerical simulations - p. 252 22. Chapter 12: Molecular dynamics simulation of hot spot formation and chemical reactions - p. 255 23. Chapter 13: Quantum chemical investigations of reaction mechanism - p. 291 24. Chapter 14: Ranking explosive sensitivity with chemical kinetics derived from molecular dynamics simulations - p. 347 25. Chapter 15: Chemical kinetics and the decomposition of secondary explosives - p. 369 26. Part V: Applications to the design of new materials - p. 402 27. Chapter 16: Implementation of predictive models: Practical aspects - p. 405 28. Chapter 17: Molecular and crystal insights into the structural design of low-sensitivity energetic materials - p. 435 29. Index - p. 459
Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants.
Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules.
1. Cover image - p. i 2. Title page - p. i 3. Table of Contents - p. i 4. Copyright - p. iv 5. Contributors - p. ix 6. Preface - p. xi 7. Part I: Experimental aspects - p. xiii 8. Chapter 1: Overview of energetic materials - p. 3 9. Chapter 2: Characterizing responses to insults from energetic materials - p. 29 10. Part II: Relationships with molecular structure - p. 63 11. Chapter 3: Relationships with oxygen balance and bond dissociation energies - p. 67 12. Chapter 4: Properties of molecular charge distributions affecting the sensitivity of energetic materials - p. 81 13. Chapter 5: Estimation methods for sensitivities to various stimuli - p. 107 14. Chapter 6: General quantitative structure–property relationships and machine learning correlations to energetic material sensitivities - p. 139 15. Chapter 7: Thermal initiation and propagation of the decomposition process - p. 157 16. Part III: Relationships involving the crystal structure - p. 169 17. Chapter 8: Some molecular and crystalline factors that affect the sensitivities of explosives - p. 173 18. Chapter 9: Interplay between chemical and mechanical factors - p. 195 19. Chapter 10: From lattice vibrations to molecular dissociation - p. 215 20. Chapter 11: Role of electronic excited states in the initiation of explosives - p. 233 21. Part IV: Insight from numerical simulations - p. 252 22. Chapter 12: Molecular dynamics simulation of hot spot formation and chemical reactions - p. 255 23. Chapter 13: Quantum chemical investigations of reaction mechanism - p. 291 24. Chapter 14: Ranking explosive sensitivity with chemical kinetics derived from molecular dynamics simulations - p. 347 25. Chapter 15: Chemical kinetics and the decomposition of secondary explosives - p. 369 26. Part V: Applications to the design of new materials - p. 402 27. Chapter 16: Implementation of predictive models: Practical aspects - p. 405 28. Chapter 17: Molecular and crystal insights into the structural design of low-sensitivity energetic materials - p. 435 29. Index - p. 459
