Chemical Dynamics Studies of Unimolecular Reactions in Energetic Materials

Chemical Dynamics Studies of Unimolecular Reactions in Energetic Materials
Author:
Publisher:
Total Pages: 9
Release: 1997
Genre:
ISBN:

Research performed over the period August 1, 1992 to July 31, 1996 supported by the U.S. Army Research Office (Grant number; DAAL03-92-G-0358) is described. This research project was concerned with the development of methods and simulations to study the unimolecular reaction dynamics of polyatomic molecules of interest as energetic materials. The research consisted of classical dynamics studies of the fundamental dynamics, mode selectivity, IVR in highly excited polyatomic molecules, and simulations of unimolecular reactions. Much of the effort was devoted to developing an improved potential energy surface to describe the unimolecular dissociation of RDX (hexahydro-1-3-5-trinitro-s-triazine).

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.

Theoretical Studies of the Chemical Dynamics of Unimolecular Processes

Theoretical Studies of the Chemical Dynamics of Unimolecular Processes
Author: Donald L. Thompson
Publisher:
Total Pages: 22
Release: 1988
Genre:
ISBN:

The purpose of this research program was to develop computational methods and carry out calculations to investigate the chemical dynamics of large molecules of interest as energetic materials. Classical dynamics studies were made of the intramolecular vibrational energy redistribution and unimolecular reactions in a wide variety of polyatomic molecules, including benzene, toluene, dimethylnitramine, hydrogen peroxide, HONO, and methyl nitrite. These studies are described in this report. (jes).

Unimolecular Reaction Dynamics

Unimolecular Reaction Dynamics
Author: Tomas Baer
Publisher: Oxford University Press
Total Pages: 447
Release: 1996-06-27
Genre: Science
ISBN: 0195074947

This book provides a penetrating and comprehensive description of energy selected reactions from a theoretical as well as experimental view. Three major aspects of unimolecular reactions involving the preparation of the reactants in selected energy states, the rate of dissociation of the activated molecule, and the partitioning of the excess energy among the final products, are fully discussed with the aid of 175 illustrations and over 1,000 references, most from the recent literature. Examples of both neutral and ionic reactions are presented. Many of the difficult topics are discussed at several levels of sophistication to allow access by novices as well as experts. Among the topics covered for the first time in monograph form is a discussion of highly excited vibrational/rotational states and intramolecular vibrational energy redistribution. Problems associated with the application of RRKM theory are discussed with the aid of experimental examples. Detailed comparisons are also made between different statistical models of unimolecular decomposition. Both quantum and classical models not based on statistical assumptions are described. Finally, a chapter devoted to the theory of product energy distribution includes the application of phase space theory to the dissociation of small and large clusters. The work will be welcomed as a valuable resource by practicing researchers and graduate students in physical chemistry, and those involved in the study of chemical reaction dynamics.

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

Molecular Reaction Dynamics

Molecular Reaction Dynamics
Author: Raphael D. Levine
Publisher: Cambridge University Press
Total Pages: 574
Release: 2009-06-04
Genre: Technology & Engineering
ISBN: 9781139442879

Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.

Chemistry and Physics of Energetic Materials

Chemistry and Physics of Energetic Materials
Author: S.N. Bulusu
Publisher: Springer Science & Business Media
Total Pages: 756
Release: 2012-12-06
Genre: Science
ISBN: 9400920350

This book represents a collection of lectures presented at the NATO Advanced study Institute(ASI) on "Chemistry & Physics of the Molecular Processes in Energetic Materials", held at Hotel Torre Normanna, Altavilla Milicia, Sicily, Italy, September 3 to 15, 1989. The institute was attended by seventy participants including twenty lecturers, drawn from thirteen countries. The purpose of the institute was to review the major ad vances made in recent years in the theoretical and experi mental aspects of explosives and propellants. In accordance with the format of the NATO ASI, it was arranged to have a relatively small number of speakers to present in depth, re view type lectures emphasizing the basic research aspects of the subject, over a two week period. Most of the speakers gave two lectures, each in excess of one hour with addition al time for discussions. The scope of the meeting was limit ed to molecular and spectroscopic studies since the hydro dynamic aspects of detonation and various performance crite ria of energetic materials are often covered adequately in other international meetings. An attempt was made to have a coherent presentation of various theoretical, computational and spectroscopic approaches to help a better understanding of energetic materials from a molecular point of view. The progress already made in these areas is such that structure property (e. g.

Unimolecular Reactions

Unimolecular Reactions
Author: Wendell Forst
Publisher: Cambridge University Press
Total Pages: 342
Release: 2003-09-25
Genre: Science
ISBN: 9780521529228

This textbook covers the basics necessary for understanding the statistical theory of unimolecular reactions in its original and variational, phase-space and angular momentum-conserved incarnations. Because the emphasis is on "why" rather than "how to", there are many problems and answers to explore further. The book is targeted at graduate and advanced undergraduate students studying chemical dynamics, chemical kinetics and theoretical chemistry.

Energetic Materials

Energetic Materials
Author: John R. Sabin
Publisher: Academic Press
Total Pages: 357
Release: 2014-02-10
Genre: Science
ISBN: 0128004509

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. This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field