First-principles Studies of Shock-induced Phenomena in Energetic Materials PDF Download
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Author: Aaron Christopher Landerville
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
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.
Author: Aaron Christopher Landerville
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
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.
Author: Yasuyuki Horie
Publisher: Springer
ISBN: 9783540770787
Category : Science
Languages : en
Pages : 280
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Book Description
This book is the second volume of Solids Volumes in theShockWaveScience and Technology Reference Library. These volumes are primarily concerned with high-pressure shock waves in solid media, including detonation and hi- velocity impact and penetration events. This volume contains four articles. The ?rst two describe the reactive behavior of condensed-phase explosives, and the remaining two discuss the inert, mechanical response of solid materials. The articles are each se- contained, and can be read independently of each other. They o?er a timely reference, for beginners as well as professional scientists and engineers, cov- ing the foundations and the latest progress, and include burgeoning devel- ment as well as challenging unsolved problems. The ?rst chapter, by S. She?eld and R. Engelke, discusses the shock initiation and detonation phenomena of solids explosives. The article is an outgrowth of two previous review articles: “Explosives” in vol. 6 of En- clopedia of Applied Physics (VCH, 1993) and “Initiation and Propagation of Detonation in Condensed-Phase High Explosives” in High-Pressure Shock Compression of Solids III (Springer, 1998). This article is not only an - dated review, but also o?ers a concise heuristic introduction to shock waves and condensed-phase detonation. The authors emphasize the point that d- onation is not an uncontrollable, chaotic event, but that it is an orderly event that is governed by and is describable in terms of the conservation of mass, momentum, energy and certain material-speci?c properties of the explosive.
Author: Yasuyuki Horie
Publisher: Springer
ISBN: 9783642095825
Category : Science
Languages : en
Pages : 280
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Book Description
This book is the second volume of Solids Volumes in theShockWaveScience and Technology Reference Library. These volumes are primarily concerned with high-pressure shock waves in solid media, including detonation and hi- velocity impact and penetration events. This volume contains four articles. The ?rst two describe the reactive behavior of condensed-phase explosives, and the remaining two discuss the inert, mechanical response of solid materials. The articles are each se- contained, and can be read independently of each other. They o?er a timely reference, for beginners as well as professional scientists and engineers, cov- ing the foundations and the latest progress, and include burgeoning devel- ment as well as challenging unsolved problems. The ?rst chapter, by S. She?eld and R. Engelke, discusses the shock initiation and detonation phenomena of solids explosives. The article is an outgrowth of two previous review articles: “Explosives” in vol. 6 of En- clopedia of Applied Physics (VCH, 1993) and “Initiation and Propagation of Detonation in Condensed-Phase High Explosives” in High-Pressure Shock Compression of Solids III (Springer, 1998). This article is not only an - dated review, but also o?ers a concise heuristic introduction to shock waves and condensed-phase detonation. The authors emphasize the point that d- onation is not an uncontrollable, chaotic event, but that it is an orderly event that is governed by and is describable in terms of the conservation of mass, momentum, energy and certain material-speci?c properties of the explosive.
Author: Tracy J. Vogler
Publisher: Springer Nature
ISBN: 3030230023
Category : Science
Languages : en
Pages : 294
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Book Description
Granular forms of common materials such as metals and ceramics, sands and soils, porous energetic materials (explosives, reactive mixtures), and foams exhibit interesting behaviors due to their heterogeneity and critical length scale, typically commensurate with the grain or pore size. Under extreme conditions of impact, granular and porous materials display highly localized phenomena such as fracture, inelastic deformation, and the closure of voids, which in turn strongly influence the bulk response. Due to the complex nature of these interactions and the short time scales involved, computational methods have proven to be powerful tools to investigate these phenomena. Thus, the coupled use of experiment, theory, and simulation is critical to advancing our understanding of shock processes in initially porous and granular materials. This is a comprehensive volume on granular and porous materials for researchers working in the area of shock and impact physics. The book is divided into three sections, where the first presents the fundamentals of shock physics as it pertains to the equation of state, compaction, and strength properties of porous materials. Building on these fundamentals, the next section examines several applications where dynamic processes involving initially porous materials are prevalent, focusing on the areas of penetration, planetary impact, and reactive munitions. The final section provides a look at emerging areas in the field, where the expansion of experimental and computational capabilities are opening the door for new opportunities in the areas of advanced light sources, molecular dynamics modeling, and additively manufactured porous structures. By intermixing experiment, theory, and simulation throughout, this book serves as an excellent, up-to-date desk reference for those in the field of shock compression science of porous and granular materials.
Author: Gennady I. Kanel
Publisher: Springer Science & Business Media
ISBN: 1475742827
Category : Science
Languages : en
Pages : 330
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Book Description
One of the main goals of investigations of shock-wave phenomena in condensed matter is to develop methods for predicting effects of explosions, high-velocity collisions, and other kinds of intense dynamic loading of materials and structures. Based on the results of international research conducted over the past 30 years, this book is addressed not only to experts in shock-wave physics, but also to interested representatives from adjacent fields of activity and to students who seek an introduction to the current issues.
Author: Mikalai Budzevich
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
The speed of the shock or detonation wave, which is an input parameter of MW-MD, was determined by locating the Chapman-Jouguet point along the reactive Hugoniot, which was simulated using the constant number of particles, volume, and temperature (NVT) ensemble in MD. Finally, the detonation wave structure was investigated as a function of activation barrier for the chemical reaction AB+B & rarr; A+BB. Different regimes of detonation propagation including 1-D laminar, 2-D cellular, and 3-D spinning and turbulent detonation regimes were identified.
Author: Didier Mathieu
Publisher: Elsevier
ISBN: 0128231106
Category : Science
Languages : en
Pages : 488
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Book Description
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
Author: Blaine Asay
Publisher: Springer
ISBN: 9783540879527
Category : Technology & Engineering
Languages : en
Pages : 618
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Book Description
Los Alamos National Laboratory is an incredible place. It was conceived and born amidst the most desperate of circumstances. It attracted some of the most brilliant minds, the most innovative entrepreneurs, and the most c- ative tinkerers of that generation. Out of that milieu emerged physics and engineering that beforehand was either unimagined, or thought to be f- tasy. One of the ?elds essentially invented during those years was the science of precision high explosives. Before 1942, explosives were used in munitions and commercial pursuits that demanded proper chemistry and con?nement for the necessary e?ect, but little else. The needs and requirements of the Manhattan project were of a much more precise and speci?c nature. Spatial and temporal speci?cations were reduced from centimeters and milliseconds to micrometers and nanoseconds. New theory and computational tools were required along with a raft of new experimental techniques and novel ways of interpreting the results. Over the next 40 years, the emphasis was on higher energy in smaller packages, more precise initiation schemes, better and safer formulations, and greater accuracy in forecasting performance. Researchers from many institutions began working in the emerging and expanding ?eld. In the midst of all of the work and progress in precision initiation and scienti?c study, in the early 1960s, papers began to appear detailing the ?rst quantitative studies of the transition from de?agration to detonation (DDT), ?rst in cast, then in pressed explosives, and ?nally in propellants.
Author: Blaine Asay
Publisher: Springer
ISBN: 9783642262401
Category : Technology & Engineering
Languages : en
Pages : 618
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Book Description
Los Alamos National Laboratory is an incredible place. It was conceived and born amidst the most desperate of circumstances. It attracted some of the most brilliant minds, the most innovative entrepreneurs, and the most c- ative tinkerers of that generation. Out of that milieu emerged physics and engineering that beforehand was either unimagined, or thought to be f- tasy. One of the ?elds essentially invented during those years was the science of precision high explosives. Before 1942, explosives were used in munitions and commercial pursuits that demanded proper chemistry and con?nement for the necessary e?ect, but little else. The needs and requirements of the Manhattan project were of a much more precise and speci?c nature. Spatial and temporal speci?cations were reduced from centimeters and milliseconds to micrometers and nanoseconds. New theory and computational tools were required along with a raft of new experimental techniques and novel ways of interpreting the results. Over the next 40 years, the emphasis was on higher energy in smaller packages, more precise initiation schemes, better and safer formulations, and greater accuracy in forecasting performance. Researchers from many institutions began working in the emerging and expanding ?eld. In the midst of all of the work and progress in precision initiation and scienti?c study, in the early 1960s, papers began to appear detailing the ?rst quantitative studies of the transition from de?agration to detonation (DDT), ?rst in cast, then in pressed explosives, and ?nally in propellants.
Author:
Publisher: DIANE Publishing
ISBN: 1422345661
Category :
Languages : en
Pages : 234
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Book Description
