David I.A. Millar's thesis explores the effects of extreme conditions on energetic materials. His study identifies and structurally characterises new polymorphs obtained at high pressures and/or temperatures. The performance of energetic materials (pyrotechnics, propellants and explosives) can depend on a number of factors including sensitivity to detonation, detonation velocity, and chemical and thermal stability. Polymorphism and solid-state phase transitions may therefore have significant consequences for the performance and safety of energetic materials. In order to model the behaviour of these important materials effectively under operational conditions it is essential to obtain detailed structural information at a range of temperatures and pressures.

Few books cover experimental and theoretical methods to characterize decomposition, combustion and detonation of energetic materials. This volume, by internationally known and major contributors to the field, is unique because it summarizes the most important recent work, what we know with confidence, and what main areas remain to be investigated. Most chapters comprise summaries of work spanning decades and contain expert commentary available nowhere else. Although energetic materials are its focus, this book provides a guide to modern methods for investigations of condensed and gas-phase reactions. Although these energetic reactions are complex and difficult to study, the work discussed here provides readers with a substantial understanding of the behavior of materials now in use, and a predictive capability for the development of new materials based on target properties.

This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

Materials Under Extreme Conditions: Recent Trends and Future Prospects analyzes the chemical transformation and decomposition of materials exposed to extreme conditions, such as high temperature, high pressure, hostile chemical environments, high radiation fields, high vacuum, high magnetic and electric fields, wear and abrasion related to chemical bonding, special crystallographic features, and microstructures. The materials covered in this work encompass oxides, non-oxides, alloys and intermetallics, glasses, and carbon-based materials. The book is written for researchers in academia and industry, and technologists in chemical engineering, materials chemistry, chemistry, and condensed matter physics. - Describes and analyzes the chemical transformation and decomposition of a wide range of materials exposed to extreme conditions - Brings together information currently scattered across the Internet or incoherently dispersed amongst journals and proceedings - Presents chapters on phenomena, materials synthesis, and processing, characterization and properties, and applications - Written by established researchers in the field

This unified guide brings together the underlying principles, and predictable material responses, that connect metals, polymers, brittle solids and energetic materials as they respond to extreme external stresses. Previously disparate scientific principles, concepts and terminology are combined within a single theoretical framework, across different materials and scales, to provide all the tools necessary to understand, and calculate, the responses of materials and structures to extreme static and dynamic loading. Real-world examples illustrate how material behaviours produce a component response, enabling recognition – and avoidance – of the deformation mechanisms that contribute to mechanical failure. A final synoptic chapter presents a case study of extreme conditions brought about by the infamous Chicxulub impact event. Bringing together simple concepts from diverse fields into a single, accessible, rigorous text, this is an indispensable reference for all researchers and practitioners in materials science, mechanical engineering, physics, physical chemistry and geophysics.

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

As computing power increases, a growing number of macroscopic phenomena are modeled at the molecular level. Consequently, new requirements are generated for the understanding of molecular dynamics in exotic conditions. This book illustrates the importance of detailed chemical dynamics and the role it plays in the phenomenology of a number of extreme environments. Each chapter addresses one or more extreme environments, outlines the associated chemical mechanisms of relevance, and then covers the leading edge science that elucidates the chemical coupling. The chapters exhibit a balance between theory and experiment, gas phase, solid state, and surface dynamics, and geophysical and technical environments. Sample Chapter(s). Chapter 1.1: Introduction (203 KB). Chapter 1.2: Chemistry at High Temperatures and Pressures (99 KB). Chapter 1.3: High Temperature Chemistry in the Atmosphere (82 KB). Chapter 1.4: Low Temperature Chemistry (90 KB). Chapter 1.5: Conclusions (131 KB). Contents: Exploring Chemistry in Extreme Environments: A Driving Force for Innovation (M R Berman); Chemistry Under Extreme Conditions: Cluster Impact Activation (T Raz & R D Levine); Nonequilibrium Chemistry Modeling in Rarefied Hypersonic Flows (I D Boyd); Chemical Dynamics in Chemical Laser Media (M C Heaven); From Elementary Reactions to Complex Combustion Systems (C Schulz et al.); The Gas-Phase Chemical Dynamics Associated with Meteors (R A Dressler & E Murad); Dynamics of Hypervelocity Gas/Surface Collisions (D C Jacobs); Surface Chemistry in the Jovian Magnetosphere Radiation Environment (R E Johnson); Dynamics of Atomic Oxygen Induced Polymer Degradation in Low Earth Orbit (T K Minton & D J Garton); Atomic-Level Properties of Thermal Barrier Coatings: Characterization of MetalOCoCeramic Interface (A Christensen et al.); Molecular Dynamics Simulations of Detonations (C T White et al.). Readership: Scientists engaged in cross-disciplinary work and chemists studying multidisciplinary problems."