Advance in Quantum Chemistry Energetic materials

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

Author Notes

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin's research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile's mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target's mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Peter Politzer and Jane S. MurrayElliot R. BernsteinMaija M. KukljaAjith Perera and Rodney J. BartlettDeCarlos E. Taylor and Betsy M. RiceM. Riad Manaa and Laurence E. FriedPutikam Raghunath and NT. Nghia and Ming-Chang LinMarta Galyriska and Petter Persson

Preface	p. ix
Contributors	p. xi
1 Detonation Performance and Sensitivity: A Quest for Balance	p. 1
1 An Uneasy Coexistence	p. 1
2 Predicting Detonation Performance	p. 2
3 Predicting 5ensitivity	p. 6
4 Examination of Some Concepts Relating to Sensitivity	p. 10
5 The Quest for Balance	p. 19
Acknowledgment	p. 22
References	p. 23
2 On the Release of Stored Energy from Energetic Materials	p. 31
1 Introduction	p. 32
2 General Theoretical Approach	p. 39
3 Reaction Mechanisms for Energetic Molecule Decomposition Following Electronic Excitation	p. 42
4 Future Directions, New Systems, Conclusions	p. 64
Acknowledgments	p. 65
References	p. 65
3 Quantum-Chemical Modeling of Energetic Materials: Chemical Reactions Triggered by Defects, Deformations, and Electronic Excitations	p. 71
1 Introduction	p. 72
2 Methods	p. 74
3 Decomposition of Gas-Phase Molecules	p. 79
4 Charged and Excited States: New Physics and Challenges	p. 104
5 Chemical Reactions in Condensed Energetic Materials: Uncertainties and Insights	p. 114
6 Conclusion and Future Research Directions	p. 153
Acknowledgments	p. 133
References	p. 133
4 Geometric Metastability in Molecules as a Way to Enhance Energy Storage	p. 147
1 introduction	p. 147
2 Theory Developments	p. 151
3 Predictive Theory in Search of HEDM	p. 154
4 Future Prospects	p. 165
Acknowledgments	p. 167
References	p. 167
5 Quantum-Informed Multiscale M&S for Energetic Materials	p. 171
1 Introduction	p. 171
2 QM Methods for EM Research	p. 174
3 Applications of QM for Upscaling	p. 184
4 Other Challenges and Paths Forward	p. 203
References	p. 204
6 The Reactivity of Energetic Materials Under High Pressure and Temperature	p. 221
1 Methods to Simulate Chemistry at Extreme Conditions	p. 223
2 Chemistry of HMX	p. 230
3 Chemistry of TATB	p. 237
4 Conclusions	p. 246
Acknowledgments	p. 248
References	p. 248
7 Ab Initio Chemical Kinetics of Key Processes in the Hypergolic Ignition of Hydrazine and Nitrogen Tetroxide	p. 253
1 Introduction	p. 254
2 Computational Methods	p. 256
3 Results and Discussion	p. 260
4 Concluding Remarks	p. 293
Acknowledgments	p. 295
References	p. 296
8 Material Dependence of Water Interactions with Metal Oxide Nanoparticles: TiO 2 , SiO 2 , GeO 2 , and SnO 2	p. 303
1 Introduction	p. 304
2 Computational Methods	p. 306
3 Results	p. 307
4 Conclusions	p. 328
Acknowledgments	p. 329
References	p. 329
Index	p. 333

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