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Part 1. Decomposition, Crystal and Molecular Properties
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P.A. Politzer, University of New Orleans, Los Angeles, USA
JS Murray, University of New Orleans, Los Angeles, USA
Included in series
Theoretical and Computational Chemistry, 12
Description
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.
Audience
Computational chemists, Chemical Physicists, Chemical Engineers, Materials Chemists.
Contents
Chapter 1. A Survey of the Thermal Stability of Energetic Materials
Chapter 2. Characterisation of Explosive Materials Using Molecular
Dynamics Simulations
Chapter 3. Nitro aci-nitro Tautomerism in High-Energetic Nitro Compounds
Chapter 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 Method
Chapter 6. Molecular Dynamics Simulations of Energetic Materials
Chapter 7. Structure and Density Predictions
for Energetic Materials
Chapter 8. X-ray Crystallography - Beyond Structure in Energetic Materials
Chapter 9. Computational Approaches
to Heats of Formation
Chapter 10. Thermodynamics and Mechanical Properties of HMX from Atomistic Simulations
Chapter 11. Optical absorption
in PETN and RDX
Chapter 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 Design
Chapter 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
| Bibliographic details |
Hardbound, 486 pages, publication date: NOV-2003
ISBN-13: 978-0-444-51518-6
ISBN-10: 0-444-51518-6
Imprint: ELSEVIER
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| Price and Ordering |
Price:
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USD 238
EUR 169.95
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Last update: 3 Oct 2009
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