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Energetic Materials

Part 1. Decomposition, Crystal and Molecular Properties

  • 1 Edición, Volumen 12 - 25 de noviembre de 2003
  • Última edición
  • Editores: Peter Politzer, JS Murray
  • Idioma: Inglés

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… Leer más

Descripción

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.

Puntos claves

  • Overall emphasis is on theory and computation, presented in the context of relevant experimental work
  • Presents a unique state-of-the-art treatment of the subject
  • Contributors are preeminent researchers in the field

De interès para

Computational chemists, Chemical Physicists, Chemical Engineers, Materials Chemists

Índice

1. A Survey of the Thermal Stability of Energetic Materials

2. Characterisation of Explosive Materials Using Molecular Dynamics Simulations

3. Nitro aci-nitro Tautomerism in High-Energetic Nitro Compounds

4. Decomposition Mechanism of 1,1-Diamino-Dinitroethylene (FOX-7): An Overview of the Quantum Chemical Calculation

5. Quantum-chemical Dynamics with the Slater-Roothaan Method

6. Molecular Dynamics Simulations of Energetic Materials

7. Structure and Density Predictions for Energetic Materials

8. X-ray Crystallography - Beyond Structure in Energetic Materials

9. Computational Approaches to Heats of Formation

10. Thermodynamics and Mechanical Properties of HMX from Atomistic Simulations

11. Optical absorption in PETN and RDX

12. Interactions of Model Organic Species and Explosives with Clay Minerals

13. Chemistry and Applications of Dinitramides

14. Polynitrogens as Promising High-Energy Density Materials: Computational Design

15. Electronic Structure Calculations as a Tool in the Quest for Experimental Verification of N4

16. Changing the Properties of N5+ and N5- by Substitution

Reseñas

"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

Detalles del producto

  • Edición: 1
  • Última edición
  • Volumen: 12
  • Publicado: 25 de noviembre de 2003
  • Idioma: Inglés

Sobre los editores

PP

Peter Politzer

Afiliaciones y experiencia
Emeritus Boyd Professor, University of New Orleans, New Orleans, LA, USA

JM

JS Murray

Afiliaciones y experiencia
University of New Orleans, Los Angeles, USA

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