Excited Electronic States of Energetic Materials - Structure, Dynamics, Reactivity

Excited Electronic States of Energetic Materials - Structure, Dynamics, Reactivity
Author:
Publisher:
Total Pages: 7
Release: 1995
Genre:
ISBN:

In this work we have studied the properties of Rydberg states of amines and ethers with a view to their application to and importance for the chemistry of energetic materials. We have learned that in clusters these Rydberg states can be quite reactive and, in fact, they dominate the excited state chemistry and dynamics through electron transfer reactions. This unexpected and new phenomenon can be understood based on available excited state orbitals (Rydberg, sigma*, pi*) for the solvent molecules. If the solvent molecule for the amine or ether is another amine, ether, or aromatic, a low lying electron transfer state is generated, due to the exchange interaction, which is the first step in a chain of chemical reactions. We conclude that these electron transfer states generated from Rydberg state-solvent interactions are quite general and can represent the initial step in electron transfer oxidation-reduction chemistry for energetic materials.

Energetic Materials

Energetic Materials
Author:
Publisher: Elsevier
Total Pages: 475
Release: 2003-11-21
Genre: Science
ISBN: 0080530915

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. The challenge of developing energetic materials that are less sensitive to accidental stimuli continues to be of critical importance. This volume opens with discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties. The next several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description. The second half of this volume focuses upon combustion. Extensive studies model ignition and combustion, with applications to different propellants. The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate. 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. - 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

Energetic Materials

Energetic Materials
Author:
Publisher: Elsevier
Total Pages: 487
Release: 2003-11-25
Genre: Business & Economics
ISBN: 0080530907

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. - 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

Fast Reactions in Energetic Systems

Fast Reactions in Energetic Systems
Author: Christos Capellos
Publisher: Springer Science & Business Media
Total Pages: 747
Release: 2012-12-06
Genre: Science
ISBN: 9400985118

This book presents the formal lectures and contributed papers given at the NATO Advanced Study Institute on Fast Reactions in Energetic Systems, which took place in Preveza, Greece, during the period 6-19 July 1980. The material describes experimental observations and the more advanced theoretical aspects of certain types of fast reactions and energy or charge transfer processes which are usually complete 6 12 in periods of 10- - 10- seconds. Furthermore, it discusses the role of macroscopic and molecular processes in the ignition, combustion, deflagration, and detonation of solid, liquid, and gaseous chemical systems. Various papers deal with the ability of molecules to absorb and transmit the different forms of energy provided by shock, light, thermal, or electron pulses, and to contribute to the propagation of reactions under high temperatures and pressures. The role of energy pumped or transferred to electronic or vibrational states is discussed in terms of excitation, ionization, bond scission, and the formation of free radicals. The dynamics and reactivity of ionic species, electronically and vibrationally excited states, and free radicals are described for various gaseous, liquid, and solid systems. The proceedings include presentations of theoretical and experimental techniques to describe and observe the phenomena.

Advances in Chemical Reaction Dynamics

Advances in Chemical Reaction Dynamics
Author: Peter M. Rentzepis
Publisher: Springer
Total Pages: 632
Release: 1986-08-31
Genre: Science
ISBN:

Proceedings of the NATO Advanced Study Institute, Iraklion, Crete, Greece, August 25-September 7, 1985

Chemical Dynamics Studies of Reactions in Energetic Materials

Chemical Dynamics Studies of Reactions in Energetic Materials
Author:
Publisher:
Total Pages: 19
Release: 1993
Genre:
ISBN:

We have carried out a research program to investigate the chemical dynamics of unimolecular reactions in large polyatomic molecules. The purpose of the studies is an improved understanding of the fundamental behavior of highly excited, reactive molecules, with an emphasis on energetic materials. We have made some significant progress in extending theoretical chemical dynamics calculations to reactions in large molecules, as illustrated by our explicit, full-dimensional classical dynamics study of the unimolecular decomposition of RDX. Leading up to this study of RDX, we performed a long series of dynamics calculations(2-30) for a variety of molecules to determine the important factors for accurately simulating processes in polyatomic molecules.

Synthesis, Characterization and Properties of Energetic/reactive Nanomaterials

Synthesis, Characterization and Properties of Energetic/reactive Nanomaterials
Author: Ronald D. Armstrong
Publisher:
Total Pages: 424
Release: 2004
Genre: Technology & Engineering
ISBN:

The advent of nanomaterials has introduced a new dimension in applications of energetic and reactive materials. A fundamental understanding of their synthesis mechanisms, atomic- and molecular-scale structural characteristics, and an evaluation of properties combined with modeling of the limits to those properties are required to realize the full potential of energetic and reactive nanomaterials. Many techniques have been recently developed that make it possible to exploit the benefits of the "nano" structure and design materials with desired energy release rates and energy densities, while they also improve their safety, reliability and load-bearing capability. Advances in modeling and characterization have made it possible to determine mechanisms controlling the thermal, chemical and mechanical behavior of nanomaterials. This volume brings together researchers from around the world to assess fundamental studies on synthesis, characterization of structure, and evaluation of properties of energetic/reactive nanomaterials. Applications such as new propellant formulations, underwater detonation developments, biomedical research, and combustion of nanolayered metal films for cladding materials are featured. Topics include: applications and toxicology; synthesis; characterization; characterization and theory; theory and modeling; and general discussion.