Molecular Modeling of the Sensitivities of Energetic Materials. Theoretical and Computational Chemistry Volume 22

Table of Contents

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

Authors

Didier Mathieu French Alternative Energies and Atomic Energy Commission (CEA), Le Ripault, France. Didier Mathieu has been researching the molecular modelling of energetic materials at the Commissariat a L'Energie Atomique since 1994. After completing his studies in Physics Engineering at the Institut Polytechnique de Grenoble, France, he stayed on to complete a Masters in Condensed Matter Physics and a PhD in Physical Sciences, before moving on to a French Habilitation to supervise research at the University of Tours. He has published over 50 research papers relating to the fields of polymer physics and molecular modelling of energetic materials, and has extensive practical experience in the field.