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