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Energetic Materials Part 2 Detonation Combustion 1st Edition Peter Politzer and Jane S. Murray (Eds.) Digital Download

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8 views105 pages

Energetic Materials Part 2 Detonation Combustion 1st Edition Peter Politzer and Jane S. Murray (Eds.) Digital Download

The document is a promotional description of the book 'Energetic Materials Part 2: Detonation Combustion' edited by Peter Politzer and Jane S. Murray, highlighting its availability in various digital formats. It includes details about the content structure, such as chapters on thermal stability, molecular dynamics simulations, and combustion mechanisms. The book is part of a series published by Elsevier and is aimed at academic audiences interested in energetic materials research.

Uploaded by

ishibeiw4919
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Peter Politzer And Jane S. Murray (Eds.)

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Energetic Materials
Part 2. Detonation, Combustion
SERIES EDITORS

Professor P. Politzer Professor Z.B. Maksid


Department of Chemistry Rudjer B0~0vid Institute
University of New Orleans P.O. Box 1016,
New Orleans, LA 70148, U.S.A. 10001 Zagreb, Croatia

P. Politzer and (Editors)

Seminario and P. (Editors)

D.L. Cooper (Editor)

and K. Sen (Editors)

P. &hwerdtfeger

Seminario (Editor)

and J.S. (Editors)

(Editor)

and J.S. (Editors)

Maksic and W.J. Orville-Thomas (Editors)

P.B. Balbuena and (Editors)


O

Energetic Materials
Part 2. Detonation, Combustion

Edited by

Department of Chemistry
University of New Orleans
New Orleans,
ELSEVIER B.V.
Sara Burgerhartstraat 25
P.O. Box 211, 1000 AE Amsterdam, The Netherlands

© 2003 Elsevier B.V. All rights reserved.

First edition 2003

Library of Congress Cataloging in Publication Data


A catalog record from the Library of Congress has been applied for.

British Library Cataloguing in Publication Data


A catalogue record from the British Library has been applied for.
PREFACE
TABLE OF CONTENTS

Part 1
Overview of Research in Energetic Materials
B. M. Rice ........................................................................ 1

Chapter the Thermal Stability


Energetic Materials .............................................. 5
J. C. Oxley

4.
5.

Chapter 2. Characterisation of Explosive Materials Using


Molecular Dynamics Simulations
P. Capkova, M. Pospisil, P. Vavra and S. Zeman

Chapter 3. Nitro~-~aci.nitro Tautomerism in


High-Energetic Nitro Compounds
P.V. Bharatam and K. Lammertsma
~->aci-nitro
Chapter 4. Decomposition Mechanism of 1,1-Diamino-
Dinitroethylene (FOX-7): An Overview
the Quantum Chemical Calculation
A. Gindulyte, L. Massa, L. Huang and J. Karle

101

Chapter 5. Quantum-chemical Dynamics with the


Slater-Roothaan Method
B.I. Dunlap
111
114
116

121

Chapter 6. Molecular Dynamics Simulations of Energetic


Materials
D. C. Sorescu, B. M. Rice, and D. L. Thompson
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Chapter 7. Structure and Density Predictions for Energetic
Materials
J. R. Holden, Z. Du and H. L. Ammon

Chapter 8. X-ray Crystallography - Beyond Structure in


Energetic Materials ........................................... 215
A. A. Pinkerton, E. A. Zhurova and Y.-S. Chen

Chapter 9. Computational Approaches to Heats of


Formation
P. Politzer, P. Lane and M. C. Concha
3.1 Ab Initio .................................................................

Ab Initio/Empirical

Chapter Thermodynamics and Mechanical Properties of


HMX from Atomistic Simulations
D. Bedrov, G. D. Smith, and T. D. Sewell

Chapter 11. Optical absorption in PETN and RDX


W. F. Perger
Chapter 12. Interactions of Model Organic Species and
Explosives with Clay Minerals
A. Michalkova, L. Gorb and J. Leszczynski
1.

Chapter 13. Chemistry and Applications of Dinitramides


P. Sjoberg
Chapter 14. Polynitrogens as Promising High-Energy Density
Materials: Computational Design
O. Kwon and M. L. McKee

Chapter Electronic Structure Calculations as a Tool


in the Quest for Experimental
Verification of N 4
T. Brinck, M. Bittererova and H. Ostmark

Chapter 16. Changing the Properties


Substitution
S. Fau and R. J. Bartlett
Index for Parts 1 and

Part 2
Overview of Research in Energetic Materials
B. M. R i c e ........................................................................ 1

Chapter Sensitivity Correlations .............................................. 5


P. Politzer and J. S. M u r r a y

5.

Chapter A Study of Chemical Micro-Mechanisms of


Initiation of Organic Polynitro Compounds
S. Z e m a n
Chapter 3. Dynamics of Energy Disposal in Unimolecular
Reactions
C. Stopera and M. Page

Chapter 4. Initiation and Decomposition Mechanisms of


Energetic Materials ............................................ 71
M.R. Manaa

Chapter 5. Initiation due to Plastic Deformation from


Shock or Impact ................................................ 101
C. S. Coffey
111

116

119

Chapter 6. Fast Molecular Processes in Energetic


Materials
D. D. Dlott
1.
Chapter 7. The Equation of State and Chemistry of
Detonation Products .......................................... 193
L. E. Fried, W. M. Howard, and J. M. Zaug

Chapter 8. Combustion Mechanisms and Simplified-Kinetics


Modeling of Homogeneous Energetic
Solids
M. Q. Brewster
Chapter 9. Modeling of Nitramine Propellant Combustion
and Ignition
E. S. Kim, R. Yang and V. Yang
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