Molecular Modeling of the Sensitivities of Energetic Materials: Volume 22

ISBN-13: 9780128229712 / Angielski / Miękka / 2022 / 486 str.

Didier Mathieu

Spis treści

Part I. Experimental aspects 1. Overview of energetic materials 2. Characterizing responses to insults from energetic materials

Part II. Relationships with molecular structure 3. Relationships with oxygen balance and bond dissociation energies 4. Relationships based on molecular charge distribution 5. Evaluation of sensitivities based on density functional calculations 6. General Quantitative Structure-Property Relationships 7. Thermal initiation and propagation of the decomposition process

Part III. Relationships involving the crystal structure 8. Combined influence of molecular and crystal factors 9. Interplay between chemical and mechanical factors 10. From lattice vibrations to molecular dissociation 11. Role of electronically excited states

Part IV. Insight from numerical simulations 12. Molecular Modeling of the Sensitivities of Energetic Materials 13. Quantum chemical investigations of reaction mechanisms 14. Correlation between chemical rates and sensitivity 15. Chemical kinetic modeling

Part V. Applications to the design of new materials 16. Implementation of predictive models: practical aspects 17. Accounting for sensitivity in the design of energetic materials