High Energy Materials Related Titles
Total Page:16
File Type:pdf, Size:1020Kb
Load more
Recommended publications
-
Electronic Structure, Magnetic Ordering and Phonons in Molecules and Solids
Electronic structure, magnetic ordering and phonons in molecules and solids Von der Fakultat¨ fur¨ Chemie und Physik der TU Bergakademie Freiberg angenommene Habilitationsschrift zur Erlangung des akademischen Grades doctor rerum naturalium habilitatus Dr. rer. nat. habil. vorgelegt von Dr. rer. nat. Jens Kortus geboren am 1. Oktober 1967 in Potsdam eingereicht am 21. Marz¨ 2003 Gutachter: Prof. Dr. rer. nat. habil. Jochen Monecke, Freiberg Prof. Dr. rer. nat. Ole K. Andersen, Stuttgart Prof. Dr. rer. nat. habil. Gotthard Seifert, Dresden Tag der Verleihung: 9. Dezember 2003 Contents Preface 6 1 Introduction to DFT 7 1.1 Kohn-Sham equation . 8 1.2 The exchange-correlation energy . 9 1.2.1 Local Spin Density Approximation: LSDA . 9 1.2.2 Generalized Gradient Approximations: GGA . 10 1.3 Basis Set Expansion . 10 1.4 NRLMOL implementation . 11 1.4.1 Calculation of vibrational properties . 13 2 Applications 15 2.1 The superconductor MgB . 15 2.1.1 Electronic structure . 16 2.1.2 de Haas-van Alphen effect . 18 2.1.3 Angle resolved photoemission spectroscopy . 19 2.1.4 X-ray spectroscopy . 21 2.1.5 What is special about MgB ? . 21 2.2 Electric field gradients . 22 2.3 Vibrational properties . 25 2.3.1 Host guest interaction in a clathrate . 25 2.3.2 Octanitrocubane . 27 2.3.3 Azidopentazole . 30 2.4 Magnetic ordering . 31 ¤ 2.4.1 Magnetic and vibrational properties of the Fe ¡£¢ O cluster . 31 ¦ 2.4.2 Magnetic moment and anisotropy in Fe ¥ Co clusters . 33 2.5 Molecular magnets . 35 2.5.1 Spin-orbit coupling and magnetic anisotropy energy . -
Chocs FOCUS N°6 [PDF
CHOCS N°6 FOCUSACTUALITÉS SCIENTIFIQUES À LA DIRECTION DES APPLICATIONS MILITAIRES NOVEMBRE 2019 LA CHIMIE AU CŒUR DES ENJEUX DU FUTUR 3ES JOURNÉES DE LA CHIMIE AU CEA – DAM SOMMAIRE AVANT-PROPOS ANALYSES ET 01 M. LEROY 26 INSTRUMENTATION 26. Caractérisation de formulations INTRODUCTION énergétiques pré- et post-détonation 02 G. BOURGÈS M. C. BRIDOUX, G. GAIFFE, R. B. COLE, X. ARCHER 28. Spectrométrie d’émission appliquée CHIMIE à la mesure de la composition chimique 04 ET PROCÉDÉS des produits de détonation S. PŒUF, G. BAUDIN, M. GENETIER, A. OSMONT, A. LEFRANÇOIS, A. CHINNAYYA 04. Propriétés thermodynamiques du plutonium dans les milieux fluorés fondus 30. Vers une spectrométrie de masse de terrain J. CLAQUESIN, O. LEMOINE, G. BOURGÈS, L. MASSOT, M. GIBILARO, P. CHAMELOT F. PROGENT, A. SONNETTE, S. VIGNE, P.-E. BUTHIER, J. TUPINIER, T. ALAVA 06. Préparation de composites à matrice 32. Mesures de données nucléaires à l’aide céramique par la voie gaz d’une cible active scintillante – Exemple G. L. VIGNOLES, A. ALLEMAND, G. CHOLLON, A. DELEHOUZE, S. JACQUES, de mesure sur la fission spontanée Y. LEPETITCORPS, L. MAILLE, P. DAVID G. BÉLIER, J. AUPIAIS, G. SIBBENS, A. MOENS, D. VANLEEUW 08. Voie de synthèse pour de nouveaux 34. Étude des gaz émis par une batterie Li-ion pentazoles soumise à une surcharge C.-N. NARBONI, G. JACOB, L. EL KAIM Y. FERNANDES, A. BRY, S. DE PERSIS 10. Séparation des isotopes de l’hydrogène sur zéolithes faujasites SIMULATION M. GIRAUDET, M. MACAUD, E. PICHOT, I. BEZVERKHYY, C. DIRAND, J.-P. BELLAT 36 NUMÉRIQUE 12. Étude des mécanismes de croissance 36. -
Charge Distribution and Ionization Potential of N8 Isomers
International Journal of Science and Research (IJSR) ISSN: 2319-7064 ResearchGate Impact Factor (2018): 0.28 | SJIF (2019): 7.583 Charge Distribution and Ionization Potential of N8 Isomers Eena Bahan1*, R. S. Prasad2 1Department of Physics S. C. E. Sasaram, India *Email:14200shprateek[at]gmail.com 2Former Head Department of Physics, Magadh University, Bodh Gaya, India Abstract: By use of an approximate self-Consistent Field (SCF) method MRINDO/S, the potential nitrogen molecules, octaazacubaneN8isomers were studied. The N8 isomers considered in the present study belong to the molecular point groups Oh, D2h and C2v respectively. We report their charge distribution and ionization potential of the N8 isomers. The charge distribution was accounted for by making use of Mulliken population analysis. Keywords: - N8 isomers, Charge distribution and ionization potential 1.Introduction energy of N2 (N ≡ N triple - bond energy) is 225 kcal/ mol, while the standard N = N double - bond energy is 100 Although cubane and cyclooctatetrane are known kcal/mol and that of N - N single bond is 40 kcal/mol [4]. experimentally, unsubstituted pentalene has never been Since the N ≡ N triple - bond energy (225kcal/mol) is synthesized; nevertheless, the Vibrational analysis of much more than three times the single - bond energy (3 x Leininger et al. [1] indicates that the three nitrogen 40 = 120 Keal/mol), this suggests that the Nn, clusters with analogues namely octaazacubane of Oh symmetry, an all - N - N single bonds may release sufficient amounts of nitrogen -
Stabilization of Hexazine Rings in Potassium Polynitride at High Pressure
Stabilization of hexazine rings in potassium polynitride at high pressure Yu Wang1, Maxim Bykov2,3, Elena Bykova2, Xiao Zhang1, Shu-qing Jiang1, Eran Greenberg4, Stella Chariton4, Vitali B. Prakapenka4, Alexander F. Goncharov1,2, 1 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, Anhui, People’s Republic of China 2 Earth and Planets Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA 3 Department of Mathematics, Howard University, Washington, DC 20059, USA 4 Center for Advanced Radiations Sources, University of Chicago, Chicago, Illinois 60637, USA Correspondence should be addressed to: [email protected] 1 Polynitrogen molecules represent the ultimate high energy-density materials as they have a huge potential chemical energy originating from their high enthalpy. However, synthesis and storage of such compounds remain a big challenge because of difficulties to find energy efficient synthetic routes and stabilization mechanisms. Compounds of metals with nitrogen represent promising candidates for realization of energetic polynitrogen compounds, which are also environmentally benign. Here we report the synthesis of polynitrogen planar N6 hexazine rings, stabilized in K2N6 compound, which was formed from K azide upon laser heating in a diamond anvil cell at high pressures in excess of 45 GPa and remains metastable down to 20 GPa. Synchrotron X-ray diffraction and Raman spectroscopy are used to identify this material, also exhibiting metallic luster, being all consistent with theoretically predicted structural, vibrational and electronic properties. The documented here N6 hexazine rings represent new highly energetic polynitrogens, which have a potential for future recovery and utilization. -
Nuclear Weapons Versus International Law: a Contextual Reassessment
Nuclear Weapons Versus International Law: A Contextual Reassessment Burns H. Weston* While it is true that the world community has Quoiqu'il soit vrai que ]a communaut6 mon- yet to enact a treaty explicitly outlawing nu- diale n'ait pas r6ussi A conclure un traitd clear weapons in general, the author argues interdisant formellement l'usage d'armes that restraints on the conduct of war never nucl6aires, l'auteur soutient que les moyens have been limited to treaty law alone. Reject- de r6glementer les conflits arm6s ne sont pas ing a purely hegemonic and statist concep- limit6s au seul domaine du droit des trait6s. tion of international law, it is suggested in- Rejetant une conception purement h6g6mo- stead that an argument against the legality of nique et dtatiste du droit international, l'au- most - and clearly all dominant - uses of teur propose plut6t qu'il est possible d'arti- nuclear weapons can be fashioned from im- culer une position contre ]a 16galit6 de l'u- plicit treaty provisions, international cus- sage d'armes nucl6aires dans la tr~s grande toms, general principles, judicial decisions, majorit6 des cas, A partir des dispositions United Nations declarations, and even from implicites de trait6s existants, du droit coutu- initiatives by groups having little formal in- mier international, des principes g6n6raux, ternational status. The author employs the des d6cisionsjudiciaires, des d6clarations de "coordinate communication flow" theory of I'ONU, et m~me des initiatives de groupes norm prescription to demonstrate that the sans statut international reconnu. L'auteur laws of war, including their humanitarian fait appel A la th6orie de la prescription de components, do apply to nuclear weapons normes par flot d'information coordonn6 and warfare. -
R:\TEMP\Bobbi\RDD-8 3-16-04 Reprint.Wpd
OFFICIAL USE ONLY RESTRICTED DATA DECLASSIFICATION DECISIONS 1946 TO THE PRESENT (RDD-8) January 1, 2002 U.S. Department of Energy Office of Health, Safety and Security Office of Classification Contains information which may be exempt from public release under the Freedom of Information Act (5 U.S.C. 552), exemption number(s) 2. Approval by the Department of Energy prior to public release is required. Reviewed by: Richard J. Lyons Date: 3/20/2002 NOTICE This document provides historical perspective on the sequence of declassification actions performed by the Department of Energy and its predecessor agencies. It is meant to convey the amount and types of information declassified over the years. Although the language of the original declassification authorities is cited verbatim as much as possible to preserve the historical intent of the declassification, THIS DOCUMENT IS NOT TO BE USED AS THE BASIS FOR DECLASSIFYING DOCUMENTS AND MATERIALS without specific authorization from the Director, Information Classification and Control Policy. Classification guides designed for that specific purpose must be used. OFFICIAL USE ONLY OFFICIAL USE ONLY This page intentionally left blank OFFICIAL USE ONLY OFFICIAL USE ONLY FOREWORD This document supersedes Restricted Data Declassification Decisions - 1946 To The Present (RDD-7), January 1, 2001. This is the eighth edition of a document first published in June 1994. This latest edition includes editorial corrections to RDD-7, all declassification actions that have been made since the January 1, 2001, publication date of RDD-7 and any additional declassification actions which were subsequently discovered or confirmed. Note that the terms “declassification” or “declassification action,” as used in this document, refer to changes in classification policy which result in a specific fact or concept that was classified in the past being now unclassified. -
Dissertation Ist an Der Hauptbibliothek Der Technischen Universität Wien Aufgestellt (
Die approbierte Originalversion dieser Dissertation ist an der Hauptbibliothek der Technischen Universität Wien aufgestellt (http://www.ub.tuwien.ac.at). The approved original version of this thesis is available at the main library of the Vienna University of Technology (http://www.ub.tuwien.ac.at/englweb/). DISSERTATION Development and quantification of new methods for the determination and preparation of short-lived xenon isotopes for the verification of the Comprehensive Nuclear Test Ban Treaty (CTBT) in a laboratoy ausgefuhrt zum Zwecke der Erlangung des akademischen Grades eines Doktors der technischen Wissenschaften unter der Leitung von Ao. Univ. Prof. Dr. phil. Manfred Tschurlovits E141 Atominstitut der Osterreichischen Universitaten durchgefuhrt im Forschungszentrum Seibersdorf ARC Seibersdorf research GmbH, Health Physics, Risk & Safety Betreuer:. Mug. Dr. Erich Hrnecek eingereicht an der Technischen Universitat Wien Fakultat fur Physik von Mag. Raith Maria Matrikelnummer: 9401122 St. Wendelin-Gasse 6/7 1220 Wien Wien, im Marz 2006 DANKSAGUNG An erster Stelle mochte ich mich bei meinem Doktorvater Prof. Manfred Tschurlovits fur seine grogartige Unterstiitzung und Betreuung sowie die vielen anregenden Diskussionen bedanken. Den Austrian research centers Seibersdorf GmbH danke ich herzlichst, dass sie die vorliegende Arbeit finanziert haben sowie mir die Gelegenheit gegeben haben, diese durchzufuhren. Personlich gilt mein grogter Dank Dr. Erich Hrnecek fiir seine wirklich tolle Betreuung und die grogartige Zusammenarbeit, an welche ich mich bestimmt irnmer gerne zuruck erinnern werde. Allgemein mochte ich der Gruppe ,,Sicherheit und Risiko" fur die gute Zusammenarbeit in den drei Jahren danken. Ein groger Dank auch fur die Reaktorgruppe am Atominstitut der Osterreichischen Universitaten, die mich immer unterstutzt haben, wenn Proben bestrahlt wurden. -
Dangerous Thermonuclear Quest: the Potential of Explosive Fusion Research for the Development of Pure Fusion Weapons
Dangerous Thermonuclear Quest: The Potential of Explosive Fusion Research for the Development of Pure Fusion Weapons Arjun Makhijani, Ph.D. Hisham Zerriffi July 1998 Minor editing revisions made in 2003. Table of Contents Preface i Summary and Recommendations v Summary of Findings vi Recommendations vii Chapter 1: Varieties of Nuclear Weapons 1 A. Historical Background 1 B. Converting Matter into Energy 4 C. Fission energy 5 D. Fusion energy 8 E. Fission-fusion weapons 16 Chapter 2: Inertial Confinement Fusion Basics 19 A. Deposition of driver energy 24 B. Driver requirements 25 C. Fuel pellet compression 27 D. Thermonuclear ignition 29 Chapter 3: Various ECF Schemes 31 A. Laser Drivers 32 B. Ion Beam Drivers 34 1. Heavy Ion Beams 35 a. Induction Accelerators 36 b. Radio-Frequency Accelerators 36 2. Light Ion Beams 37 C. Z-pinch 39 D. Chemical Explosives 40 E. Advanced materials manufacturing 42 1. Nanotechnology 42 2. Metallic Hydrogen 45 Chapter 4: The Prospects for Pure Fusion Weapons 47 A. Requirements for pure fusion weapons 47 B. Overall assessment of non-fission-triggered nuclear weapons 48 1. Ignition 48 2. Drivers 53 C. Overall technical prognosis for non-fission triggered nuclear weapons 54 D. Fusion power and fusion weapons - comparative requirements 56 Chapter 5: Nuclear Disarmament and Non-Proliferation Issues Related to Explosive Confinement Fusion 59 A. The Science Based Stockpile Stewardship Program 62 1. Reliability 62 a. Reliability definition 63 b. Future reliability problems 64 c. Relevance of NIF to reliability of the current stockpile 65 2. The US laser fusion program as a weapons development program 65 3. -
Web-Based Innovation Indicators – Which Firm Web- Site Characteristics Relate to Firm-Level Innovation Activity?
// NO.19-063 | 12/2019 DISCUSSION PAPER // JANNA AXENBECK AND PATRICK BREITHAUPT Web-Based Innovation Indicators – Which Firm Web- site Characteristics Relate to Firm-Level Innovation Activity? Web-Based Innovation Indicators – Which Firm Website Characteristics Relate to Firm-Level Innovation Activity? Janna Axenbeck†+* & Patrick Breithaupt†* † Department of Digital Economy, ZEW – Leibniz Centre for European Economic Research, L7 1, 68161 Mannheim, Germany +Justus-Liebig-University Giessen, Faculty of Economics, Licher Straße 64, 35394 Gießen, Germany * Correspondence: [email protected]; Phone: +49 621 1235 – 188, [email protected]; Phone: +49 621 1235 – 217 December 31, 2019 Abstract Web-based innovation indicators may provide new insights into firm-level innovation activities. However, little is known yet about the accuracy and relevance of web-based information. In this study, we use 4,485 German firms from the Mannheim Innovation Panel (MIP) 2019 to analyze which website characteristics are related to innovation activities at the firm level. Website characteristics are measured by several text mining methods and are used as features in different Random Forest classification models that are compared against each other. Our results show that the most relevant website characteristics are the website’s language, the number of subpages, and the total text length. Moreover, our website characteristics show a better performance for the prediction of product innovations and innovation expenditures than for the prediction of process innovations. Keywords: Text as data, innovation indicators, machine learning JEL Classification: C53, C81, C83, O30 Acknowledgments: The authors would like to thank the German Federal Ministry of Education and Research for providing funding for the research project (TOBI - Text Data Based Output Indicators as Base of a New Innovation Metric; funding ID: 16IFI001). -
Polymeric Nitrogen by Plasma Enhanced Chemical Vapor Deposition El Mostafa Benchafia New Jersey Institute of Technology
New Jersey Institute of Technology Digital Commons @ NJIT Dissertations Theses and Dissertations Fall 2014 Polymeric nitrogen by plasma enhanced chemical vapor deposition El Mostafa Benchafia New Jersey Institute of Technology Follow this and additional works at: https://digitalcommons.njit.edu/dissertations Part of the Materials Science and Engineering Commons Recommended Citation Benchafia, El Mostafa, "Polymeric nitrogen by plasma enhanced chemical vapor deposition" (2014). Dissertations. 98. https://digitalcommons.njit.edu/dissertations/98 This Dissertation is brought to you for free and open access by the Theses and Dissertations at Digital Commons @ NJIT. It has been accepted for inclusion in Dissertations by an authorized administrator of Digital Commons @ NJIT. For more information, please contact [email protected]. Copyright Warning & Restrictions The copyright law of the United States (Title 17, United States Code) governs the making of photocopies or other reproductions of copyrighted material. Under certain conditions specified in the law, libraries and archives are authorized to furnish a photocopy or other reproduction. One of these specified conditions is that the photocopy or reproduction is not to be “used for any purpose other than private study, scholarship, or research.” If a, user makes a request for, or later uses, a photocopy or reproduction for purposes in excess of “fair use” that user may be liable for copyright infringement, This institution reserves the right to refuse to accept a copying order if, in -
MRINDO/S-CI Calculation on the Electronic Spectra of N8 Isomers
IOSR Journal Of Applied Physics (IOSR-JAP) e-ISSN: 2278-4861.Volume 12, Issue 5 Ser. III (Sep. – Oct 2020), PP 48-52 www.Iosrjournals.Org MRINDO/S-CI Calculation on the Electronic Spectra of N8 Isomers EENA BAHAN1*, RAJ SHEKHAR PRASAD2 AND R. S. PRASAD3 1. Department of Physics S. C. E. Sasaram, India 2. Department of Mathematics, Government Engineering College, Buxar, India 3. Former Head Department of Physics, Magadh University, Bodh Gaya. Abstract: MRINDO/S-CI Calculation Completed by singly excited configuration intraction was performed on the octaazacubane, octaazapentalene and octaazacuneane. The importance of outer (Rydberg) atomic orbitals is stressed and it is found that a few singlet-singlet transitions of the higher azines lead to an excited state with considerable Rydberg character. Keywords: - MRINDO/S,octaazacubane, octaazapentalene and octaazacuneane. ----------------------------------------------------------------------------------------------------------------------------- ---------- Date of Submission: 15-10-2020 Date of Acceptance: 31-10-2020 ------------------------------------------------------------------------------------------------------------------------ --------------- I. Introduction Although cubane and cyclooctatetrane are known experimentally, unsubstituted pentalene has never been synthesized; nevertheless, the Vibrational analysis of Leininger et al. [1] indicates that the three nitrogen analogues namely octaazacubane of Oh symmetry, an all —nitrogen analogue of cyclooctatetrane of D2d Symmetry and a planar bicyclic structure analogous to pentalene (octaazapentalene) of D2h symmetry represent potential energy minima, The N8 isomers are metastable and the metastability of octaazapentalene is attributed to two π electrons present in it but not in pentalene, according to the rule of topological charge stabilization, Further, they concluded that since all three minima are very high - lying with respect to 4N2, their potential application is as high energy density materials (HEDMs). -
Design and Synthesis of Explosives: Polynitrocubanes and High Nitrogen Content Heterocycles Reported by Andrew L
Design and Synthesis of Explosives: Polynitrocubanes and High Nitrogen Content Heterocycles Reported by Andrew L. LaFrate March 17th, 2005 Introduction In the ninth century, Chinese alchemists discovered black powder, a mixture of sulfur, charcoal, 1 and saltpeter (KNO3), while trying to invent a formula for immortality. Since then humans have been fascinated by explosives and have strived to develop more powerful formulations. In 1846, the Italian chemist Ascanio Sobrero, prepared nitroglycerine (1) by adding glycerine to concentrated HNO3 and H2SO4. Nitroglycerine was not used as an explosive until 1863 when Alfred Nobel stabilized it by adding a nitrocellulose binder, a mixture he termed “dynamite” (from Greek: dynamis meaning power).2 Dynamite and 2,4,6-trinitrotoluene (2) were the explosives of choice until the advent of the nitramine explosives RDX (3) and HMX (4) prior to the second World War. More than 60 years later, HMX (and its formulations) is still O N CH3 2 ONO the workhorse for most 2 O N NO NO N NO 2 2 2 N 2 N military and heavy duty ONO2 N O2N N N N civilian applications. ONO2 NO2 O2N NO2 NO2 Nitroglycerine (1) TNT (2) RDX (3) HMX (4) Background The two most common methods used to quantitate the performance of explosives are the velocity of detonation (VOD) and the detonation pressure (PD). VOD is the rate at which the chemical reaction propagates through the solid explosive or the velocity of the shockwave produced by an explosion. PD is a measure of the increase in pressure followed by detonation of an explosive.3 Despite the development of high explosives such as HMX, active efforts have continued within the military and scientific communities to produce better explosives to complement emerging weapons and space technologies.