High Pressure Computational And Experimental Studies Of Energetic Materials
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High Pressure Computational And Experimental Studies Of Energetic Materials
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Author : Steven Hunter
language : en
Publisher:
Release Date : 2013
High Pressure Computational And Experimental Studies Of Energetic Materials written by Steven Hunter and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with categories.
Experimental And Computational Studies Of Molecular And Lattice Symmetries Of Energetic Materials At High Pressure
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Author :
language : en
Publisher:
Release Date : 2002
Experimental And Computational Studies Of Molecular And Lattice Symmetries Of Energetic Materials At High Pressure written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.
Overall research objectives were: to study energetic materials of interest to the Navy/DoD at the high-pressure and high-temperature of detonation; to study the initiation mechanism of detonation; to learn the phase, lattice, and molecular symmetry, and measure theoretical maximum density (TMD) of a material at high pressure and temperature just before initiation; to understand exactly what chemical bonds are most energetic and why, at the pressure and temperature of detonation; to model the global kinetics and reaction mechanism of energetic materials during detonative reactions.
Chemistry At Extreme Conditions
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Author : M.R. Manaa
language : en
Publisher: Elsevier
Release Date : 2005-03-02
Chemistry At Extreme Conditions written by M.R. Manaa and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-03-02 with Science categories.
Chemistry at Extreme Conditions covers those chemical processes that occur in the pressure regime of 0.5–200 GPa and temperature range of 500–5000 K and includes such varied phenomena as comet collisions, synthesis of super-hard materials, detonation and combustion of energetic materials, and organic conversions in the interior of planets. The book provides an insight into this active and exciting field of research. Written by top researchers in the field, the book covers state of the art experimental advances in high-pressure technology, from shock physics to laser-heating techniques to study the nature of the chemical bond in transient processes. The chapters have been conventionally organised into four broad themes of applications: biological and bioinorganic systems; Experimental works on the transformations in small molecular systems; Theoretical methods and computational modeling of shock-compressed materials; and experimental and computational approaches in energetic materials research. * Extremely practical book containing up-to-date research in high-pressure science * Includes chapters on recent advances in computer modelling* Review articles can be used as reference guide
Computational Approaches For Chemistry Under Extreme Conditions
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Author : Nir Goldman
language : en
Publisher: Springer
Release Date : 2019-02-18
Computational Approaches For Chemistry Under Extreme Conditions written by Nir Goldman and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-18 with Science categories.
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.
Molecular Modeling Of The Sensitivities Of Energetic Materials
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Author : Didier Mathieu
language : en
Publisher: Elsevier
Release Date : 2022-04-01
Molecular Modeling Of The Sensitivities Of Energetic Materials written by Didier Mathieu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-01 with Science categories.
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
Chemistry Of High Energy Materials
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Author : Thomas M. Klapötke
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2022-08-01
Chemistry Of High Energy Materials written by Thomas M. Klapötke and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-08-01 with Science categories.
The 6th revised edition expands with new research developments, including new melt casts, reactive structure materials, a computational study on the detonation velocity of mixtures of solid explosives with non-explosive liquids, calculation of craters after explosions. This work is of interest to advanced students in chemistry, materials science and engineering, as well as to all those working in military and defense technology.
High Pressure Studies Of Energetic Materials
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Author : Alistair James Davidson
language : en
Publisher:
Release Date : 2008
High Pressure Studies Of Energetic Materials written by Alistair James Davidson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
High Pressure Studies Of Energetic Materials
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Author : Alistair James Davidson
language : en
Publisher:
Release Date : 2008
High Pressure Studies Of Energetic Materials written by Alistair James Davidson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
First Principles Studies Of Shock Induced Phenomena In Energetic Materials
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Author : Aaron Christopher Landerville
language : en
Publisher:
Release Date : 2009
First Principles Studies Of Shock Induced Phenomena In Energetic Materials written by Aaron Christopher Landerville and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with categories.
ABSTRACT: An understanding of the atomic-scale features of chemical and physical processes taking place behind the shockwave front will help in addressing some of the major challenges in energetic materials research. The high pressure shockwave environment can be simulated using computational techniques to predict mechanical and chemical properties of a shocked material. Density functional theory calculations were performed to investigate uniaxial compressions of diamond and both hydrostatic and uniaxial compressions of TATB and NEST-1. For diamond, we calculated shear stresses for uniaxial compressions in the, and directions and discovered the anomalous elastic regime which is responsible for the significant delay of plastic deformation behind a shockwave. For TATB, the hydrostatic equation of state, bulk modulus, and equilibrium structure were calculated using an empirical van der Waals correction. The principal stresses, shear stresses, and energy change per atom calculated for uniaxial compressions in the directions normal to the {001}, {010}, {011}, {100}, {101}, {110}, and {111} planes show highly anisotropic behavior. A similar study was performed for the newly synthesized energetic material NEST-1 in order to predict mechanical properties under uniaxial compression. From the similarities in the calculated principal stresses for each compression direction we conclude that NEST-1 is likely to exhibit relatively isotropic behavior as compared to other energetic materials. Finally, reactive molecular dynamics of shock-induced initiation chemistry in detonating PETN was investigated, using first-principles density functional theory, in order to identify the reaction mechanisms responsible for shock sensitivities in energetic materials. The threshold collision velocity of initiation for each orientation was determined and correlated with available experimental data on shock sensitivity. The production of NO2 was found to be the dominant reaction pathway in every reactive case. The simulations show that the reactive chemistry of initiation occurs at very short time scales ~10E−13 s at highly non-equilibrium conditions, and is driven by dynamics rather than temperature.
Chemical Kinetic Investigation Of The Thermal Decomposition Of Energetic Materials
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Author : Tanusree Chatterjee
language : en
Publisher:
Release Date : 2021
Chemical Kinetic Investigation Of The Thermal Decomposition Of Energetic Materials written by Tanusree Chatterjee and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021 with categories.
Energetic materials such as propellants which are burned to produce thrust in applications like guns, rockets/space propulsion systems, automobile air bags and ejection seats of airplanes, play a critical role in meeting the performance and safety requirements by generating high pressure within a short duration of time. Propellants used in practical applications, generally consists of two or more energetic ingredients. To ensure that the above-mentioned devices are well designed, it is critical to understand the thermal decomposition (or combustion) behavior of energetic ingredients that comprise the propellants. It is also of paramount importance to understand the chemistry involved during decomposition of these energetic ingredients which will enable a knowledge-based improvement and engineering of propellants. In this dissertation using synergistic application of experimental and computational methods, three different energetic materials are studied: Ammonia borane (AB); Ammonium perchlorate (AP) and HMX-TAGzT. Ammonia borane (AB) is a hypergolic rocket fuel used in liquid propellants and a potential hydrogen storage medium. Although several studies have been undertaken over the years to understand the chemical kinetics involved during AB decomposition, it is still not well understood. The reaction pathways developed so far are primarily based on the experimental observations of a limited set of chemical species and there exists no consensus. In this work, a detailed AB reaction mechanism was developed using thermolysis experiments and quantum mechanics (QM) calculations to explain the formation of species observed during experiments, reconciling the existing conflicts regarding the initiation step, as well as the pathways of H2 formation during decomposition. The developed reaction mechanism not only explains the experimental observations, but also provides information which are difficult to obtain only by performing experiments. Ammonium perchlorate (AP) is one of the most common oxidizers used in solid composite propellant. Owing to high-pressure deflagration limit (PDL) and very fine structure of AP flame, minimal amount of experimental data is available till today. Hence, numerical simulations play critical role in order to understand the combustion phenomenon of AP monopropellants. Although existing combustion models use detailed reaction mechanism for gas phase, chemical kinetics involved in AP melt layer or condensed phase is still modeled using global/semi-global reactions which is one of the major stumbling blocks in modeling AP combustion. In this work, a liquid phase reaction mechanism for perchloric acid (HClO4) decomposition is proposed based on QM calculations. HClO4 which is one of the primary sublimation products of AP is experimentally observed during the ignition and combustion of AP (NH4C1O4)-containing solid propellants in both gas and condensed phase. Hence, this work can be viewed as a first step towards development of detailed liquid-phase reaction mechanism for AP combustion modeling. HMX is a nitramine-based high-explosive fuel which is often used in solid composite propellants to increase energy output and TAgzT is commonly used as burn rate enhancer for nitramine-based propellants. Although significant amount of work has been done to understand the thermal decomposition behavior of HMX and TAGzT as a monopropellant, the interaction of these two energetic materials was not studied previously. In this work, using thermolysis experiments (TGA/DSC coupled with FTIR spectroscopy), thermal decomposition characteristics of HMX-TAGzT mixtures at low and moderate temperatures (373-673 K) using low heating rates (