Part 1. Decomposition, Crystal and Molecular PropertiesEdited by
- P.A. Politzer
- JS Murray
This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.
Computational chemists, Chemical Physicists, Chemical Engineers, Materials Chemists.
Theoretical and Computational Chemistry
Published: November 2003
"References are up-to-date, and several chapters have excellent and detailed bibliographies that will be of great use to those interested in entering the field."
C.J. Eckhardt, University of Nebraska-Lincoln, USA
- Chapter 1. A Survey of the Thermal Stability of Energetic MaterialsChapter 2. Characterisation of Explosive Materials Using Molecular Dynamics SimulationsChapter 3. Nitro aci-nitro Tautomerism in High-Energetic Nitro CompoundsChapter 4. Decomposition Mechanism of 1,1-Diamino-Dinitroethylene (FOX-7): An Overview of the Quantum Chemical Calculation Chapter 5. Quantum-chemical Dynamics with the Slater-Roothaan MethodChapter 6. Molecular Dynamics Simulations of Energetic MaterialsChapter 7. Structure and Density Predictions for Energetic MaterialsChapter 8. X-ray Crystallography - Beyond Structure in Energetic MaterialsChapter 9. Computational Approaches to Heats of FormationChapter 10. Thermodynamics and Mechanical Properties of HMX from Atomistic SimulationsChapter 11. Optical absorption in PETN and RDXChapter 12. Interactions of Model Organic Species and Explosives with Clay Minerals Chapter 13. Chemistry and Applications of Dinitramides Chapter 14. Polynitrogens as Promising High-Energy Density Materials: Computational DesignChapter 15. Electronic Structure Calculations as a Tool in the Quest for Experimental Verification of N4 Chapter 16. Changing the Properties of N5+ and N5- by Substitution