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The Global Potential Energy Surfaces of the Lowest Two 1A' States of The
Iowa State University Capstones, Theses and Retrospective Theses and Dissertations Dissertations 1992 The global potential energy surfaces of the lowest two 1A' states of the ozone molecule: theoretical determination and analysis Gregory John Atchity Iowa State University Follow this and additional works at: https://lib.dr.iastate.edu/rtd Part of the Atomic, Molecular and Optical Physics Commons, and the Physical Chemistry Commons Recommended Citation Atchity, Gregory John, "The global potential energy surfaces of the lowest two 1A' states of the ozone molecule: theoretical determination and analysis " (1992). Retrospective Theses and Dissertations. 10093. https://lib.dr.iastate.edu/rtd/10093 This Dissertation is brought to you for free and open access by the Iowa State University Capstones, Theses and Dissertations at Iowa State University Digital Repository. It has been accepted for inclusion in Retrospective Theses and Dissertations by an authorized administrator of Iowa State University Digital Repository. For more information, please contact [email protected]. INFORMATION TO USERS This manuscript has been reproduced from the microfilm master. UMI films the text directly firom the original or copy submitted. Thus, some thesis and dissertation copies are in typewriter face, while others may be from any type of computer printer. The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleedthrough, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send UMI a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. -
Painel 229|PN.229
Painel 229|PN.229 12 a 17/Nov, 2017, Águas de Lindóia/SP, Brasil DFT study of the self-aggregation of asphaltene model compounds Kassem K. Negea(IC), Mateus R. Lageb(PQ), Stanislav R. Stoyanovc,d(PQ), José W. de M. Carneiroa(PQ) aInstituto de Química, UFF, Outeiro de São João Batista s/n, Centro, Niterói, RJ, 24020-141, Brazil bUniversidade Federal do Maranhão, Campus Balsas, Rua José Leão, 484, Centro, Balsas, MA, 65800-000, Brazil c Natural Resources Canada, Canmet ENERGY-Devon, 1 Oil Patch Drive, Devon, Alberta T9G 1A8, Canada d Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 2 V4, Canada Abstract: Asphaltenes are compounds found in the heavier fractions of the oil as a supramolecular aggregates [1]. The chemical complexity of these fractions of oil creates difficulties for their understanding and the prediction of their behavior. However, many authors have performed studies related to their chemical structure and properties, proposing molecules as asphaltene models, mainly based on data obtained by nuclear magnetic resonance (NMR), elemental analysis and molecular weight [2]. Asphaltenes can cause serious problems in oil exploration, triggered mainly to their deposition that is due to the level of molecular aggregation. The problems caused by the deposition of asphaltenes are present from the exploration to the refining of the petroleum. Thus, it is extremely important to know the mechanisms of aggregation of asphaltenes. In this work, we performed a theoretical study of the homodimerization and self- aggregation of asphaltene model compounds A and B (Figure 1). These model compounds contain fused aromatic rings and heterocyclic fragments representative of asphaltenes tethered with butyl linkers to represent archipelago asphaltenes [3]. -
Novel Triadius-Like N4 Specie of Iron Nitride Compounds Under High
www.nature.com/scientificreports OPEN Novel triadius-like N4 specie of iron nitride compounds under high pressure Received: 11 May 2018 Yuanzheng Chen1, Xinyong Cai1, Hongyan Wang1, Hongbo Wang2 & Hui Wang2 Accepted: 2 July 2018 Various nitrogen species in nitrides are fascinating since they often appear with these nitride as Published: xx xx xxxx superconductors, hard materials, and high-energy density. As a typical complex, though iron nitride has been intensively studied, nitrogen species in the iron–nitrogen (Fe-N) compounds only have been confned to single atom (N) or molecule nitrogen (N2). Using a structure search method based on the CALYPSO methodology, unexpectedly, we here revealed two new stable high pressure (HP) states at 1:2 and 1:4 compositions with striking nitrogen species. The results show that the proposed FeN2 stabilizes by a break up of molecule N2 into a novel planar N4 unit (P63/mcm, >228 GPa) while FeN4 stabilizes by a infnite 1D linear nitrogen chains N∞ (P-1, >50 GPa; Cmmm, >250 GPa). In the intriguing N4 specie of P63/mcm-FeN2, we fnd that it possesses three equal N = N covalent bonds and forms a perfect triadius-like confguration being never reported before. This uniqueness gives rise to a set of remarkable properties for the crystal phase: it is identifed to have a good mechanical property and a potential for phonon-mediated superconductivity with a Tc of 4–8 K. This discovery puts the Fe-N system into a new class of desirable materials combining advanced mechanical properties and superconductivity. Nitrogen (N) is the most abundant element in the earth’s atmosphere and is one of the least studied elements regarding the composition of the Earth1. -
HYSTERIA at the EDINBURGH INFIRMARY: the CONSTRUCTION and TREATMENT of a DISEASE, 1770-1800 by GUENTER B
Medical History, 1988, 32: 1-22. HYSTERIA AT THE EDINBURGH INFIRMARY: THE CONSTRUCTION AND TREATMENT OF A DISEASE, 1770-1800 by GUENTER B. RISSE* I In the introduction to his History of sexuality, Michel Foucault pointed to the eighteenth century as the period in which sexuality became a medical concern and women were, in his words, subjected to "hysterization".' By this term, Foucault probably meant that medicine began to pay greater attention to female bodily functions, trying to explain anew women's behaviour and physical complaints within the prevailing theoretical frameworks of the time. Thus, Foucault's seemingly novel "medicine of hysteria" replaced traditional and popular views based on humours, vapours, and the effects of a wandering womb. In his view, this was just one aspect of the medicalization imposed on eighteenth-century life with its inherent shifts in power relationships which constitutes one of the central motifs in his writings.2 The present investigation started out as an effort to organize a rich source ofprimary clinical material: lecture notes and patient case histories from the Royal Infirmary of Edinburgh during the late-eighteenth century.3 The analysis focused on hospitalized patients labelled as suffering from "hysteria", trying to document and perhaps clarify Foucault's ideas on the subject. Using such historical evidence, this study made some rather unexpected discoveries. It not only exposed the ambiguities inherent in the construction of disease entities, but also refuted Foucault's account of the sexualization ofworking-class women, at least for late-eighteenth-century Edinburgh. Before presenting the archival data, however, it will be useful briefly to consider the views regarding women's health and especially hysteria prevalent in the medical literature during the latter part of the eighteenth century. -
Molecular Orbital Theory to Predict Bond Order • to Apply Molecular Orbital Theory to the Diatomic Homonuclear Molecule from the Elements in the Second Period
Skills to Develop • To use molecular orbital theory to predict bond order • To apply Molecular Orbital Theory to the diatomic homonuclear molecule from the elements in the second period. None of the approaches we have described so far can adequately explain why some compounds are colored and others are not, why some substances with unpaired electrons are stable, and why others are effective semiconductors. These approaches also cannot describe the nature of resonance. Such limitations led to the development of a new approach to bonding in which electrons are not viewed as being localized between the nuclei of bonded atoms but are instead delocalized throughout the entire molecule. Just as with the valence bond theory, the approach we are about to discuss is based on a quantum mechanical model. Previously, we described the electrons in isolated atoms as having certain spatial distributions, called orbitals, each with a particular orbital energy. Just as the positions and energies of electrons in atoms can be described in terms of atomic orbitals (AOs), the positions and energies of electrons in molecules can be described in terms of molecular orbitals (MOs) A particular spatial distribution of electrons in a molecule that is associated with a particular orbital energy.—a spatial distribution of electrons in a molecule that is associated with a particular orbital energy. As the name suggests, molecular orbitals are not localized on a single atom but extend over the entire molecule. Consequently, the molecular orbital approach, called molecular orbital theory is a delocalized approach to bonding. Although the molecular orbital theory is computationally demanding, the principles on which it is based are similar to those we used to determine electron configurations for atoms. -
5. the Lives of Two Pioneering Medical Chemists.Indd
The West of England Medical Journal Vol 116 No 4 Article 2 Bristol Medico-Historical Society Proceedings The Lives of Two Pioneering Medical-Chemists in Bristol Thomas Beddoes (1760-1808) and William Herapath (1796-1868) Brian Vincent School of Chemistry, University of Bristol, Bristol, BS8 1TS. Presented at the meeting on Dec 12th 2016 ABSTRACT From the second half of the 18th century onwards the new science of chemistry took root and applications were heralded in many medical-related fields, e.g. cures for diseases such as TB, the prevention of epidemics like cholera, the application of anaesthetics and the detection of poisons in forensics. Two pioneering chemists who worked in the city were Thomas Beddoes, who founded the Pneumatic Institution in Hotwells in 1793, and William Herapath who was the first professor of chemistry and toxicology at the Bristol Medical School, located near the Infirmary, which opened in 1828. As well as their major contributions to medical-chemistry, both men played important roles in the political life of the city. INTRODUCTION The second half of the 18th century saw chemistry emerge as a fledgling science. Up till then there was little understanding of the true nature of matter. The 1 The West of England Medical Journal Vol 116 No 4 Article 2 Bristol Medico-Historical Society Proceedings classical Greek idea that matter consisted of four basic elements (earth, fire, water and air) still held sway, as did the practice of alchemy: the search for the “elixir of life” and for the “philosophers’ stone” which would turn base metals into gold. -
Section 1 – Oxygen: the Gas That Changed Everything
MYSTERY OF MATTER: SEARCH FOR THE ELEMENTS 1. Oxygen: The Gas that Changed Everything CHAPTER 1: What is the World Made Of? Alignment with the NRC’s National Science Education Standards B: Physical Science Structure and Properties of Matter: An element is composed of a single type of atom. G: History and Nature of Science Nature of Scientific Knowledge Because all scientific ideas depend on experimental and observational confirmation, all scientific knowledge is, in principle, subject to change as new evidence becomes available. … In situations where information is still fragmentary, it is normal for scientific ideas to be incomplete, but this is also where the opportunity for making advances may be greatest. Alignment with the Next Generation Science Standards Science and Engineering Practices 1. Asking Questions and Defining Problems Ask questions that arise from examining models or a theory, to clarify and/or seek additional information and relationships. Re-enactment: In a dank alchemist's laboratory, a white-bearded man works amidst a clutter of Notes from the Field: vessels, bellows and furnaces. I used this section of the program to introduce my students to the concept of atoms. It’s a NARR: One night in 1669, a German alchemist named Hennig Brandt was searching, as he did more concrete way to get into the atomic every night, for a way to make gold. theory. Brandt lifts a flask of yellow liquid and inspects it. Notes from the Field: Humor is a great way to engage my students. NARR: For some time, Brandt had focused his research on urine. He was certain the Even though they might find a scientist "golden stream" held the key. -
Nitrogen, and the Demise of Phlogiston III
Rediscovery of the Elements Daniel Rutherford, Nitrogen, and the Demise of Phlogiston III James L. Marshall, Beta Eta 1971, and Virginia R. Marshall, Beta Eta 2003, Department of Chemistry, University of North Texas, Denton, TX 76203-5070, [email protected] In the previous HEXAGON “Rediscovery” article, the life and work of Joseph Black (1728–1799) was introduced.1g As a graduate student at the University of Edinburgh, Scotland, Black discovered fixed air (carbon dioxide) and characterized magnesium as a Figure 2. Map of Edinburgh, Scotland. The chemical discoveries of Black and Rutherford were performed at substance separate from calcium, and thus may the “Old College” in Edinburgh, which is not identified on this modern map, because it demolished and be considered the discoverer of that calcareous replaced by buildings of the “New College,” on South Bridge (N55° 56.85 W03° 11.17). Rutherford, later a element. Afterwards, he became professor at professor of botany at the University of Edinburgh, maintained the Botanic Gardens at “Leith Walk” the University of Glasgow, where he developed (see Figures 4,5); today’s Royal Gardens are located 2 km west. The locations of the homes of Black and the concept of latent heat. He returned to the Rutherford are known, but they no longer exist. The modern campus is 2.7 km south of the “New Campus.” University of Edinburgh in 1766 as the head of chemistry. (Figure 1). Scotland.1a Other students of Black attained The characterization of “malignant air.” Black as a professor at Edinburgh. Upon his prominent positions at Oxford University.2b Daniel Rutherford described the discovery of return to Edinburgh (Figure 2), Black turned Another of his students was Daniel Rutherford this new air in his 1772 M.D. -
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. -
C – Laser 1. Introduction the Carbon Dioxide Laser (CO2 Laser) Was One
Generated by Foxit PDF Creator © Foxit Software http://www.foxitsoftware.com For evaluation only. C – laser 1. Introduction The carbon dioxide laser (CO2 laser) was one of the earliest gas lasers to be developed (invented by Kumar Patel of Bell Labs in 1964[1]), and is still one of the most useful. Carbon dioxide lasers are the highest-power continuous wave lasers that are currently available. They are also quite efficient: the ratio of output power to pump power can be as large as 20%. The CO2 laser produces a beam of infrared light with the principal wavelength bands centering around 9.4 and 10.6 micrometers. 2. Amplification The active laser medium is a gas discharge which is air-cooled (water-cooled in higher power applications). The filling gas within the discharge tube consists primarily of: o Carbon dioxide (CO2) (around 10–20%) o Nitrogen (N2) (around 10–20%) o Hydrogen (H2) and/or xenon (Xe) (a few percent; usually only used in a sealed tube.) o Helium (He) (The remainder of the gas mixture) The specific proportions vary according to the particular laser. The population inversion in the laser is achieved by the following sequence: 1) Electron impact excites vibrational motion of the nitrogen. Because nitrogen is a homonuclear molecule, it cannot lose this energy by photon emission, and its excited vibrational levels are therefore metastable and live for a long time. 2) Collisional energy transfer between the nitrogen and the carbon dioxide molecule causes vibrational excitation of the carbon dioxide, with sufficient efficiency to lead to the desired population inversion necessary for laser operation. -
University of California Ernest 0. Radiation Lawrence Laboratory
Lawrence Berkeley National Laboratory Recent Work Title PRINCIPLES OF HIGH TEMPERATURE CHEMISTRY Permalink https://escholarship.org/uc/item/4z7550gk Author Broker, Leo. Publication Date 1963-06-01 eScholarship.org Powered by the California Digital Library University of California UCRL-10619 University of California Ernest 0. lawrence Radiation Laboratory PRINCIPLES OF HIGH TEMPERATURE CHEMISTRY TWO-WEEK LOAN COPY This is a library Circulating Copy which may be borrowed for two weeks. For a personal retention copy, call Tech. Info. Division, Ext. 5545 Berkeley, California DISCLAIMER This document was prepared as an account of work sponsored by the United States Government. While this document is believed to contain coiTect information, neither the United States Government nor any agency thereof, nor the Regents of the University of California, nor any of their employees, makes any waiTanty, express or implied, or assumes any legal responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by its trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or the Regents of the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof or the Regents of the University of California. .·.. , r~:~~~;:;;-,e e~.:;:f Robert -~::--1 ! '• · Welsh Foundation Con(•. , ~ousto~; :·UCRL-10619. 'i •. fl Texas ~ Nov~ 26, 1962 (and to ft be published in the Proceedings)~ ··;.._ ·.~lm ,. -
Arxiv:2106.07647V1 [Physics.Chem-Ph] 14 Jun 2021 Molecules Such As Water (Viti Et Al.(1997), Polyansky JPL (Pearson Et Al
Draft version June 16, 2021 Typeset using LATEX twocolumn style in AASTeX63 A Large-scale Approach to Modelling Molecular Biosignatures: The Diatomics Thomas M. Cross,1 David M. Benoit,1 Marco Pignatari,1, 2, 3, 4 and Brad K. Gibson1 1E. A. Milne Centre for Astrophysics, Department of Physics and Mathematics, University of Hull, HU6 7RX, United Kingdom 2Konkoly Observatory, Research Centre for Astronomy and Earth Sciences, Hungarian Academy of Sciences, Konkoly Thege Miklos ut 15-17, H-1121 Budapest, Hungary 3NuGrid Collaboration, http:// nugridstars.org 4Joint Institute for Nuclear Astrophysics - Center for the Evolution of the Elements Submitted to ApJ ABSTRACT This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using the new code Prometheus. The goal is to create a new comprehensive source of first-principles molecular spectra, thus bridging the gap for missing data to help drive future high-resolution studies. Our primary application domain is on molecules identified as signatures of life in planetary atmospheres (biosignatures). As a starting point, in this work we evaluate the accuracy of our method by studying the diatomics molecules H2,O2,N2 and CO, all of which have well-known spectra. Prometheus uses the Transition-Optimised Shifted Hermite (TOSH) theory to account for anharmonicity for the fundamental ν = 0 ! ν = 1 band, along with thermal profile modeling for the rotational transitions. We present a novel new application of the TOSH theory with regards to rotational constants. Our results show that this method can achieve results that are a better approximation than the ones produced through the basic harmonic method.