A Molecular Dynamics Study of Chemical Reactions of Solid Pentaerythritol Tetranitrate at Extreme Conditions PDF Download
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Author: C. J. Wu
Publisher:
ISBN:
Category :
Languages : en
Pages : 18
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Book Description
We have carried out density functional based tight binding (DFTB) molecular dynamics (MD) simulation to study energetic reactions of solid Pentaerythritol Tetranitrate (PETN) at conditions approximating the Chapman-Jouguet (CJ) detonation state. We found that the initial decomposition of PETN molecular solid is characterized by uni-molecular dissociation of the NO{sub 2}groups. Interestingly, energy release from this powerful high explosive was found to proceed in several stages. The large portion of early stage energy release was found to be associated with the formation of H{sub 2}O molecules within a few picoseconds of reaction. It took nearly four times as long for majority of CO{sub 2} products to form, accompanied by a slow oscillatory conversion between CO and CO{sub 2}. The production of N{sub 2} starts after NO{sub 2} loses its oxygen atoms to hydrogen or carbon atoms to form H{sub 2}O or CO. We identified many intermediate species that emerge and contribute to reaction kinetics, and compared our simulation with a thermo-chemical equilibrium calculation. In addition, a detailed chemical kinetics of formation of H{sub 2}O, CO, and CO{sub 2} were developed. Rate constants of formations of H{sub 2}O, CO{sub 2} and N{sub 2} were reported.
Author: C. J. Wu
Publisher:
ISBN:
Category :
Languages : en
Pages : 18
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Book Description
We have carried out density functional based tight binding (DFTB) molecular dynamics (MD) simulation to study energetic reactions of solid Pentaerythritol Tetranitrate (PETN) at conditions approximating the Chapman-Jouguet (CJ) detonation state. We found that the initial decomposition of PETN molecular solid is characterized by uni-molecular dissociation of the NO{sub 2}groups. Interestingly, energy release from this powerful high explosive was found to proceed in several stages. The large portion of early stage energy release was found to be associated with the formation of H{sub 2}O molecules within a few picoseconds of reaction. It took nearly four times as long for majority of CO{sub 2} products to form, accompanied by a slow oscillatory conversion between CO and CO{sub 2}. The production of N{sub 2} starts after NO{sub 2} loses its oxygen atoms to hydrogen or carbon atoms to form H{sub 2}O or CO. We identified many intermediate species that emerge and contribute to reaction kinetics, and compared our simulation with a thermo-chemical equilibrium calculation. In addition, a detailed chemical kinetics of formation of H{sub 2}O, CO, and CO{sub 2} were developed. Rate constants of formations of H{sub 2}O, CO{sub 2} and N{sub 2} were reported.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 1
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Book Description
Author: M. Riad Manaa
Publisher: Elsevier Science Limited
ISBN: 9780444517661
Category : Science
Languages : en
Pages : 522
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Book Description
'Chemistry at Extreme Conditions' contains experimental and computational contributions to the study of chemistry and materials in conditions of high temperature and pressure, along with applications in a variety of disciplines.
Author: Nir Goldman
Publisher: Springer
ISBN: 3030056007
Category : Science
Languages : en
Pages : 293
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Book Description
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.
Author:
Publisher:
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Category : Aeronautics
Languages : en
Pages : 1278
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Book Description
Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119356008
Category : Science
Languages : en
Pages : 392
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Book Description
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
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: F. Zhang
Publisher: Springer Science & Business Media
ISBN: 3642229662
Category : Science
Languages : en
Pages : 482
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Book Description
This book, as a volume of the Shock Wave Science and Technology Reference Library, is primarily concerned with the fundamental theory of detonation physics in gaseous and condensed phase reactive media. The detonation process involves complex chemical reaction and fluid dynamics, accompanied by intricate effects of heat, light, electricity and magnetism - a contemporary research field that has found wide applications in propulsion and power, hazard prevention as well as military engineering. The seven extensive chapters contained in this volume are: - Chemical Equilibrium Detonation (S Bastea and LE Fried) - Steady One-Dimensional Detonations (A Higgins) - Detonation Instability (HD Ng and F Zhang) - Dynamic Parameters of Detonation (AA Vasiliev) - Multi-Scaled Cellular Detonation (D Desbordes and HN Presles) - Condensed Matter Detonation: Theory and Practice (C Tarver) - Theory of Detonation Shock Dynamics (JB Bdzil and DS Stewart) The chapters are thematically interrelated in a systematic descriptive approach, though, each chapter is self-contained and can be read independently from the others. It offers a timely reference of theoretical detonation physics for graduate students as well as professional scientists and engineers.
Author:
Publisher:
ISBN:
Category : Aeronautics
Languages : en
Pages : 948
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Book Description
Author: Mohammad Hossein Keshavarz
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110521881
Category : Technology & Engineering
Languages : en
Pages : 208
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Book Description
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.
