Energetic Compounds

This book discusses methods for the assessment of energetic compounds through heat of detonation, detonation pressure, velocity and temperature, Gurney energy and power. The authors focus on the detonation pressure and detonation velocity of non-ideal aluminized energetic compounds. This 2nd Edition includes an updated and improved presentation of simple, reliable methods for the design, synthesis and development of novel energetic compounds.

This book discusses methods for the assessment of energetic compounds through heat of detonation, detonation pressure, velocity and temperature, Gurney energy and power. The authors focus on the detonation pressure and detonation velocity of non-ideal aluminized energetic compounds. This 2nd Edition includes an updated and improved presentation of simple, reliable methods for the design, synthesis and development of novel energetic compounds.

For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

This book discusses methods for the assessment of energetic compounds through heat of detonation, detonation pressure, velocity and temperature, Gurney energy and power. The authors focus on the detonation pressure and detonation velocity of non-ideal aluminized energetic compounds. This 2nd Edition includes an updated and improved presentation of simple, reliable methods for the design, synthesis and development of novel energetic compounds.

This volume collects the progress in the last decade or two in selected topics within the field of organic energetic compounds. New areas of energetic materials science have achieved prominence, such as molecular orbital calculations, toxicology, biodegradation, and counter-terrorism. The topics selected for discussion in this volume embody the more exciting work in the field which is taking place in laboratories around the world.

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 Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick and accessible format Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses

This book offers a comprehensive account of energetic materials, including their synthesis, computational modeling, applications, associated degradation mechanisms, environmental consequences and fate and transport. This multi-author contributed volume describes how armed forces around the world are moving their attention from legacy explosive compounds, which are heat and shock sensitive (thus posing greater challenges in terms of handling and storage), to the insensitive munitions compounds/formulations such as insensitive munitions explosive (IMX) and the Picatinny Arsenal Explosive (PAX) series of compounds. The description of energetic materials focuses on explosives, pyrotechnic compositions, and propellants. The contributors go on to explain how modern generation energetic compounds must be insensitive to shock and heat but at the same time yield more energy upon explosion. Nanoinspired and/or co-crystallized energetic materials offer another route to generate next-generation energetic materials, and this authoritative book bridges a large gap in the literature by providing a comprehensive analysis of these compounds. Additionally, it includes a valuable overview of energetic materials, a detailed discussion of recent advances on future energetic compounds, nanotechnology in energetic materials, environmental contamination and toxicity, assessment of munitions lethality, the application quantitative structure–activity relationship (QSAR) in design of energetics and the fate and transport of munition compounds in the environment.

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.

This book highlights the intrinsic structures of all kinds of energetic compounds and some structure–property relationships therein. Energetic materials are a class of energy materials that can transiently release a large amount of gases and heat by self-redox after stimulated and usually refer to explosives, propellants and pyrotechnics. Nowadays, in combination with various theories and simulation-aided material design technologies, many new kinds of energetic materials like energetic extended solids, energetic ionic salts, energetic metal organic frames, energetic co-crystals and energetic perovskites have been created, in addition to traditional energetic molecular crystals. It is somewhat dazzling, and an issue of how we can understand these new types of energetic materials is raised. In the past about 20 years, we were immersed in the computational energetic materials. By means of defining a concept of intrinsic structures of energetic materials, which refers to the crystal packing structure of energetic materials, as well as molecule for molecular solid specially, the microscopic structures have been mostly clarified, and related with many macroscopic properties and performances, with molecular simulations. This book presents our understanding about it. Thereby, a simply and new way to readily understand energetic materials is expected to be paved, based on this book. It contains energetic molecular crystals, energetic ionic crystals, energetic atomic crystals, energetic metallic crystals and energetic mixed-type crystals and the substructures closest to crystal packing. Meanwhile, the common intermolecular interactions in energetic crystals will be introduced. In addition, theoretical and simulation methods for treating the intrinsic structures will be briefed, as they are the main tools to reveal the molecules and crystals. Besides, the polymorphism as a level of intrinsic structures will be briefly discussed. In the final of this book, we introduce the crystal engineering of energetic materials. This book features the first proposal of intrinsic structure and crystal engineering of energetic materials and the understanding of the properties and performances of energetic materials by maintaining a concept that structure determines property. It helps to promote the rationality in creating new energetic materials, rather than increase experience.