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Sample records for phosphonium compounds theoretical

  1. Determination of the distribution constants of aromatic compounds and steroids in biphasic micellar phosphonium ionic liquid/aqueous buffer systems by capillary electrokinetic chromatography

    Czech Academy of Sciences Publication Activity Database

    Lokajová, Jana; Railila, A.; King, A. W. T.; Wiedmer, S. K.

    2013-01-01

    Roč. 1308, Sep 20 (2013), s. 144-151 ISSN 0021-9673 Institutional support: RVO:61388963 Keywords : critical micelle concentration * electrokinetic chromatography * distribution constant * PeakMaster * phosphonium ionic liquid Subject RIV: CC - Organic Chemistry Impact factor: 4.258, year: 2013

  2. Novel phosphonium salts and bifunctional organocatalysts in asymmetric synthesis

    OpenAIRE

    Moore, Graham

    2013-01-01

    This thesis details the syntheses of catalysts and their applications in asymmetric reactions. Initially, the project focused on phase transfer catalysts; quaternary phosphonium salts derived from diethyl tartrate or from commercially available phosphorus compounds and their use primarily in the alkylation of N,N-diphenyl methylene glycine tert-butyl ester. Although some of the salts showed the ability to catalyse the alkylation reaction, all products obtained were racemic. The project then f...

  3. Phosphonium modified clay/polyimide nanocomposites

    International Nuclear Information System (INIS)

    Ceylan, Hatice; Çakmakçi, Emrah; Beyler-Çiǧil, Asli; Kahraman, Memet Vezir

    2014-01-01

    In this study, octyltriphenylphosphonium bromide [OTPP-Br] was prepared from the reaction of triphenylphosphine and 1 -bromooctane. The modification of clay was done by ion exchange reaction using OTPP-Br in water medium. Poly(amic acid) was prepared from the reaction of 3,3',4,4'-Benzophenonetetracarboxylic dianhydride (BTDA) and 4,4'-Oxydianiline (ODA). Polyimide(PI)/clay hybrids were prepared by blending of poly(amic acid) and organically modified clay as a type of layered clays. The morphology of the Polyimide/ phosphonium modified clay hybrids was characterized by scanning electron microscopy (SEM). Chemical structures of polyimide and Polyimide/ phosphonium modified clay hybrids were characterized by FTIR. SEM and FTIR results showed that the Polyimide/ phosphonium modified clay hybrids were successfully prepared. Thermal properties of the Polyimide/ phosphonium modified clay hybrids were characterized by thermogravimetric analysis (TGA)

  4. Theoretical investigation of compounds with triple bonds

    International Nuclear Information System (INIS)

    Devarajan, Deepa

    2011-01-01

    In this thesis, compounds with potential triple-bonding character involving the heavier main-group elements, Group 4 transition metals, and the actinides uranium and thorium were studied by using molecular quantum mechanics. The triple bonds are described in terms of the individual orbital contributions (σ, π parallel , and π perpendicular to ), involving electron-sharing covalent or donor-acceptor interactions between the orbitals of two atoms or fragments. Energy decomposition, natural bond orbital, and atoms in molecules analyses were used for the bonding analysis of the triple bonds. The results of this thesis suggest that the triple-bonding character between the heavier elements of the periodic table is important and worth further study and exploration.

  5. Persistence of selected ammonium- and phosphonium-based ionic liquids in urban park soil microcosms

    DEFF Research Database (Denmark)

    Sydow, Mateusz; Szczepaniak, Zuzanna; Framski, Grzegorz

    2015-01-01

    Knowledge about biodegradability of ionic liquids (ILs) in terrestrial systems is limited. Here, using urban park soil microcosms spiked with either ammonium- or phosphonium-based ILs [didecyldimethylammonium 3-amino-1,2,4-triazolate, benzalkonium 3-amino-1,2,4-triazolate, trihexyl(tetradecyl)pho......Knowledge about biodegradability of ionic liquids (ILs) in terrestrial systems is limited. Here, using urban park soil microcosms spiked with either ammonium- or phosphonium-based ILs [didecyldimethylammonium 3-amino-1,2,4-triazolate, benzalkonium 3-amino-1,2,4-triazolate, trihexyl......(tetradecyl)phosphonium chloride, or trihexyl(tetradecyl)phosphonium 1,2,4-triazolate], we studied their (i) 300-day primary biodegradation, and (ii) influence on CO2 evolution from the microcosms. The primary biodegradation ranged from 21 to 33% of total compound in the dissolved phase. The evolution of CO2 from spiked...... microcosms was either lower or within the range of background soil respiration, indicating no or small mineralization of the parent compounds and/or their metabolites, and their negligible or small toxicity to soil microorganisms. Our results suggest the potential for persistence of the four studied ILs...

  6. Theoretical Study of the Compound Parabolic Trough Solar Collector

    OpenAIRE

    Dr. Subhi S. Mahammed; Dr. Hameed J. Khalaf; Tadahmun A. Yassen

    2012-01-01

    Theoretical design of compound parabolic trough solar collector (CPC) without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67)% at mass flow rate between (0.02-0.03) kg/s at concentration ratio of (3.8) without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

  7. Theoretical Study of the Compound Parabolic Trough Solar Collector

    Directory of Open Access Journals (Sweden)

    Dr. Subhi S. Mahammed

    2012-06-01

    Full Text Available Theoretical design of compound parabolic trough solar collector (CPC without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67% at mass flow rate between (0.02-0.03 kg/s at concentration ratio of (3.8 without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

  8. Experimental and theoretical studies of manganite and magnetite compounds

    International Nuclear Information System (INIS)

    Srinitiwarawong, Chatchai

    2002-01-01

    In the recent years interest in the transition oxide compounds has renewed among researchers in the field of condensed matter physics. This thesis presents the studies of the two families of the transition oxides, the manganite and magnetite compounds. Manganite has regained the interest since the discovery of the large magnetoresistance around its Curie temperature in 1990s. Magnetite on the other hand is the oldest magnetic material known to man however some of its physical properties are still controversial. The experimental works address some basic properties of these compounds when fabricated in the form of thin films. These include the resistivity measurements and magnetic measurements as well as the Hall effect. The various models of transport mechanism have been compared. The magnetic field and the temperature dependence of magnetoresistance have also been studied. Simple devices such as an artificial grain boundary and bilayers thin film have been investigated. The second part of this thesis concentrates on the theoretical aspects of the fundamental physics behind these two compounds. The problem of electrons tunnelling between the magnetite electrodes has been addressed taking into account the surface effect with distortion. The last chapter presents a theoretical study of the spinless-Hubbard model which is the simplest approximation of the conduction electrons in magnetite and manganite. The results are obtained from the Hartree-Fock and the Hubbard-I approximations as well as the exact diagonalisation method. (author)

  9. Cation effect on small phosphonium based ionic liquid electrolytes with high concentrations of lithium salt

    Science.gov (United States)

    Chen, Fangfang; Kerr, Robert; Forsyth, Maria

    2018-05-01

    Ionic liquid electrolytes with high alkali salt concentrations have displayed some excellent electrochemical properties, thus opening up the field for further improvements to liquid electrolytes for lithium or sodium batteries. Fundamental computational investigations into these high concentration systems are required in order to gain a better understanding of these systems, yet they remain lacking. Small phosphonium-based ionic liquids with high concentrations of alkali metal ions have recently shown many promising results in experimental studies, thereby prompting us to conduct further theoretical exploration of these materials. Here, we conducted a molecular dynamics simulation on four small phosphonium-based ionic liquids with 50 mol. % LiFSI salt, focusing on the effect of cation structure on local structuring and ion diffusional and rotational dynamics—which are closely related to the electrochemical properties of these materials.

  10. Understanding the impact of the central atom on the ionic liquid behavior: Phosphonium vs ammonium cations

    International Nuclear Information System (INIS)

    Carvalho, Pedro J.; Ventura, Sónia P. M.; Batista, Marta L. S.; Schröder, Bernd; Coutinho, João A. P.; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice

    2014-01-01

    The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed

  11. Study of sorption of platinum metals, gold and silver by phosphonium hydroxide antonite

    International Nuclear Information System (INIS)

    Khudaybergenov, U.; Tajibaev, D.; Yuldasheva, K.T.

    2002-01-01

    The aim of the work was to study and to use a phosphonium hydroxide anionite for concentrating of trace amounts of platinum metals, gold and silver from the mixed solutions composed of copper, nickel, cobalt, iron and zinc. The experiments were done using radionuclides of determined and interfered elements. Conditions for sorption concentrating of the noble metals by phosphonium hydroxide were determined by the selectivity of the phosphonium hydroxide to the noble metals from acid solutions. A noble metal sorption degree was observed from the experiments to be rather high at the acid concentration level of 0.1-0.5 M. At higher than 0.5 M acid concentration sorption activity decreased. With increase of chlorine acid-concentration sorption of palladium was observed to considerably decrease, while iridium sorption was increased. The latter fact can be caused by lowering of hydration of iridium ions. A considerable decrease of capability of the noble metal sorption from nitric acid solutions was observed. It is possible that HNO 3 anions are strongly bound with the anionite functional group. Thus, nitric acid reduces sorption of the noble metals in the following order: Ir>Ru>Pd>Pt>Os, and it does not have effect on the sorption activity of Au and Ag. Increase of H 2 SO 4 concentration in the solution has slightly reduced noble metal sorption activity. Copper, nickel, iron and other metals accompanying the noble metals, at concentration ratio of 1:1000 have resulted in decrease of sorption activity of the noble metals, although sorption of iridium was increased in the presence of copper, silver and nickel. We suggest that copper, silver and nickel have formed the complex functional compounds, which can probably undergo an anion exchange

  12. Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations.

    Science.gov (United States)

    Mehta, Meera; Holthausen, Michael H; Mallov, Ian; Pérez, Manuel; Qu, Zheng-Wang; Grimme, Stefan; Stephan, Douglas W

    2015-07-06

    Ketones are efficiently deoxygenated in the presence of silane using highly electrophilic phosphonium cation (EPC) salts as catalysts, thus affording the corresponding alkane and siloxane. The influence of distinct substitution patterns on the catalytic effectiveness of several EPCs was evaluated. The deoxygenation mechanism was probed by DFT methods. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity

    Directory of Open Access Journals (Sweden)

    Madi Fatiha

    2004-09-01

    Full Text Available The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl-N’-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be more stable than the syn conformation in each of these compounds. With these methods we found that the relative energy of the transition state (TS was considerably higher, but with the ab initio method using RHF with minimal basic function STO-3G we found that the syn conformation is predicted to be slightly more stable. The determination of some atomic charges of a selection of atoms on the syn, anti and TS structures of the various compounds provided some details about the nature of the transition state.

  14. Rethinking the theoretical description of photoluminescence in compound semiconductors

    Science.gov (United States)

    Valkovskii, V.; Jandieri, K.; Gebhard, F.; Baranovskii, S. D.

    2018-02-01

    Semiconductor compounds, such as Ga(NAsP)/GaP or GaAsBi/GaAs, are in the focus of intensive research due to their unique features for optoelectronic devices. The optical spectra of compound semiconductors are strongly influenced by the random scattering potentials caused by compositional and structural disorder. The disorder potential is responsible for the red-shift (Stokes shift) of the photoluminescence (PL) peak and for the inhomogeneous broadening of the PL spectra. So far, the anomalous broadening of the PL spectra in Ga(NAsP)/GaP has been explained assuming two coexisting length scales of disorder. However, this interpretation appears in contradiction to the recently observed dependence of the PL linewidth on the excitation intensity. We suggest an alternative approach that describes the PL characteristics in the framework of a model with a single length scale of disorder. The price is the assumption of two types of localized states with different, temperature-dependent non-radiative recombination rates.

  15. Theoretical calculations of valence states in Fe-Mo compounds

    International Nuclear Information System (INIS)

    Estrada, F; Navarro, O; Noverola, H; Suárez, J R; Avignon, M

    2014-01-01

    The half-metallic ferromagnetic double perovskite compound Sr 2 FeMoO 6 is considered as an important material for spintronic applications. It appears to be fundamental to understand the role of electronic parameters controlling the half-metallic ground state. Fe-Mo double perovskites usually present some degree of Fe/Mo disorder which generally increases with doping. In this work, we study the valence states of Fe-Mo cations in the off-stoichiometric system Sr 2 Fe 1+x Mo 1−x O 6 (−1 ≤ x ≤ 1/3) with disorder. Our results for Fe and Mo valence states are obtained using the Green functions and the renormalization perturbation expansion method. The model is based on a correlated electron picture with localized Fe-spins and conduction Mo-electrons interacting with the local spins via a double-exchange-type mechanism

  16. Soft X-ray spectroscopy of transition metal compounds: a theoretical perspective

    International Nuclear Information System (INIS)

    Bokarev, S.I.; Hilal, R.; Aziz, S.G.; Kühn, O.

    2017-01-01

    To date, X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we report on the development of an efficient and versatile theoretical methodology for the treatment of soft X-ray spectra of transition metal compounds based on the multi-configurational self-consistent field electronic structure theory. A special focus is put on the L-edge photon-in/photon-out and photon-in/electron-out processes, i.e. X-ray absorption, resonant inelastic scattering, partial fluorescence yield, and photoelectron spectroscopy, all treated on the same theoretical footing. The investigated systems range from small prototypical coordination compounds and catalysts to aggregates of biomolecules.

  17. The Onium Compounds

    Science.gov (United States)

    Tsarevsky, Nicolay V.; Slaveykova, Vera; Manev, Stefan; Lazarov, Dobri

    1997-06-01

    The onium salts are of a big interest for theoretical and structural chemistry, and for organic synthesis. Some representatives of the group (e.g. ammonium salts) were known from the oldest times. Many onium salts are met the nature: ammonium salts (either as inorganic salts, and organic derivatives, e.g. aminoacids, salts of biogenic amines and alkaloids, etc.); oxonium salts (plant pigments as anthocyans are organic oxonium compounds), etc. In 1894 C. Hartmann and V. Meyer prepared the first iodonium salts - 4-iododiphenyliodonium hydrogensulfate and diphenyliodonium salts, and suggested the ending -onium for all compounds with properties similar to those of ammonium salts. Nowadays onium compounds of almost all nonmetals are synthesised and studied. A great variety of physical methods: diffraction (e.g. XRD) and spectral methods (IR-, NMR-, and UV-spectra), as well as the chemical properties and methods of preparation of onium salts have been used in determination of the structure of these compounds. The application of different onium salts is immense. Ammonium, phosphonium and sulfonium salts are used as phase-transfer catalysts; diazonium salts - for the preparation of dyes, metalochromic and pH-indicators. All the onium salts and especially diazonium and iodonium salts are very useful reagents in organic synthesis.

  18. Experimental and theoretical binding affinity between polyvinylpolypyrrolidone and selected phenolic compounds from food matrices.

    Science.gov (United States)

    Durán-Lara, Esteban F; López-Cortés, Xaviera A; Castro, Ricardo I; Avila-Salas, Fabián; González-Nilo, Fernando D; Laurie, V Felipe; Santos, Leonardo S

    2015-02-01

    Polyvinylpolypyrrolidone (PVPP) is a fining agent, widely used in winemaking and brewing, whose mode of action in removing phenolic compounds has not been fully characterised. The aim of this study was to evaluate the experimental and theoretical binding affinity of PVPP towards six phenolic compounds representing different types of phenolic species. The interaction between PVPP and phenolics was evaluated in model solutions, where hydroxyl groups, hydrophobic bonding and steric hindrance were characterised. The results of the study indicated that PVPP exhibits high affinity for quercetin and catechin, moderate affinity for epicatechin, gallic acid and lower affinity for 4-methylcatechol and caffeic acid. The affinity has a direct correlation with the hydroxylation degree of each compound. The results show that the affinity of PVPP towards phenols is related with frontier orbitals. This work demonstrates a direct correlation between the experimental affinity and the interaction energy calculations obtained through computational chemistry methods. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Physicochemical characterization of a new family of small alkyl phosphonium imide ionic liquids

    International Nuclear Information System (INIS)

    Hilder, M.; Girard, G.M.A.; Whitbread, K.; Zavorine, S.; Moser, M.; Nucciarone, D.; Forsyth, M.; MacFarlane, D.R.; Howlett, P.C.

    2016-01-01

    Despite their promising properties, phosphonium based ionic liquids have attracted little attention as compared to their nitrogen-based cation counterparts. This study focuses on the properties of a family of small phosphonium imide ionic liquids, as well as the effect of lithium salt addition to these. The 6 ionic liquids were either alkyl, cyclic or nitrile functionalised phoshonium cations with bis(trifluoromethanesulfonyl)imide, NTf_2, or bis(fluorosulfonyl)imide (FSI) as anion. Amongst the properties investigated were ionic conductivity, viscosity, thermal behaviour, electrochemical stability and the reversibility of electrochemical lithium cycling. All ionic liquids showed very promising properties e.g. having low transition temperatures, high electrochemical stabilities, low viscosities and high conductivities. Particularly the trimethyl phosphonium ionic liquids showed some of the highest conductivities reported amongst phosphonium ionic liquids generally. The combination of electrochemical stability, high conductivity and reversible lithium cycling makes them promising systems for energy storage devices such as lithium batteries.

  20. Thermophysical properties of phosphonium-based ionic liquids

    Science.gov (United States)

    Bhattacharjee, Arijit; Lopes-da-Silva, José A.; Freire, Mara G.; Coutinho, João A. P.; Carvalho, Pedro J.

    2015-01-01

    Experimental data for density, viscosity, refractive index and surface tension of four phosphonium-based ionic liquids were measured in the temperature range between (288.15 and 353.15) K and at atmospheric pressure. The ionic liquids considered include tri(isobutyl) methylphosphonium tosylate, [Pi(444)1][Tos], tri(butyl)methylphosphonium methylsulfate, [P4441][CH3SO4], tri(butyl)ethylphosphonium diethylphosphate, [P4442][(C2H5O)2PO2], and tetraoctylphosphonium bromide, [P8888][Br]. Additionally, derivative properties, such as the isobaric thermal expansion coefficient, the surface thermodynamic properties and the critical temperatures for the investigated ionic liquids were also estimated and are presented and discussed. Group contribution methods were evaluated and fitted to the density, viscosity and refractive index experimental data. PMID:26435574

  1. Morphological and physical behavior of styrenic, phosphonium-containing ionomers

    Science.gov (United States)

    Beyer, Rick; Stokes, Kristoffer

    2010-03-01

    Despite many years of effort, a clear understanding of the factors controlling morphology in Nafion and other ionomers has not been achieved. The increasing need for fuel cell technology continues to drive efforts to develop materials having better performance characteristics even though fundamental structure-property relationships remain unclarified. Alkaline fuel cells (AFCs) present several benefits over proton exchange membrane (PEM) fuel cells, including cost of manufacture (less expensive catalysts) and a significantly shorter path to commercialization. Here we present the most recent findings from our efforts to examine structure-morphology-property relationships for a series of model cationic ionomers. A series of statistical copolymers of styrene and p-vinylbenzyl-trimethyl-phosphonium chloride have been prepared via RAFT polymerization, allowing us to investigate the effect of ion content on physical behavior. Chemical, physical, and morphological characterization has been undertaken using NMR, TGA, DSC, SAXS, and TEM.

  2. Thermophysical properties of phosphonium-based ionic liquids.

    Science.gov (United States)

    Bhattacharjee, Arijit; Lopes-da-Silva, José A; Freire, Mara G; Coutinho, João A P; Carvalho, Pedro J

    2015-08-25

    Experimental data for density, viscosity, refractive index and surface tension of four phosphonium-based ionic liquids were measured in the temperature range between (288.15 and 353.15) K and at atmospheric pressure. The ionic liquids considered include tri(isobutyl) methylphosphonium tosylate, [P i (444)1 ][Tos], tri(butyl)methylphosphonium methylsulfate, [P 4441 ][CH 3 SO 4 ], tri(butyl)ethylphosphonium diethylphosphate, [P 4442 ][(C 2 H 5 O) 2 PO 2 ], and tetraoctylphosphonium bromide, [P 8888 ][Br]. Additionally, derivative properties, such as the isobaric thermal expansion coefficient, the surface thermodynamic properties and the critical temperatures for the investigated ionic liquids were also estimated and are presented and discussed. Group contribution methods were evaluated and fitted to the density, viscosity and refractive index experimental data.

  3. Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

    Directory of Open Access Journals (Sweden)

    Jorge Lopez-Cruz

    2013-02-01

    Full Text Available A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyrylpyridine, trans-2-[3-methyl-(m-cyanostyryl]pyridine and trans-4-(m-cyanostyrylpyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT and the Gauge-Including Atomic Orbital (GIAO methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

  4. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.

    Science.gov (United States)

    Sviatenko, Liudmyla K; Gorb, Leonid; Hill, Frances C; Leszczynski, Jerzy

    2013-05-15

    A number of density functionals was utilized to predict gas-phase adiabatic ionization potentials (IPs) for nitrogen-rich heterocyclic compounds. Various solvation models were applied to the calculation of difference in free energies of solvation of oxidized and reduced forms of heterocyclic compounds in acetonitrile (AN) for correct reproduction of their standard oxidation potentials. We developed generally applicable protocols that could successfully predict the gas-phase adiabatic ionization potentials of nitrogen-rich heterocyclic compounds and their standard oxidation potentials in AN. This approach is supported by a MPW1K/6-31+G(d) level of theory which uses SMD(UA0) approximation for estimation of solvation energy of neutral molecules and PCM(UA0) model for ionized ones. The mean absolute derivation (MAD) and root mean square error (RMSE) of the current theoretical models for IP are equal to 0.22 V and 0.26, respectively, and for oxidation potentials MAD = 0.13 V and RMSE = 0.17. Copyright © 2013 Wiley Periodicals, Inc.

  5. Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

    International Nuclear Information System (INIS)

    Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

    2006-01-01

    In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide-containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground- and excited-state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements. The importance of actinide electronic structure begins with the earliest studies of uranium chemistry and predates the discovery of quantum mechanics. The fluorescence of uranyl compounds was observed as early as 1833, a presage of the development of actinometry as a tool for measuring photochemical quantum yields. Interest in nuclear fuels has stimulated tremendous interest in understanding the properties, including electronic properties, of small actinide-containing molecules and ions, especially the oxides and halides of uranium and plutonium. The synthesis of uranocene in 1968 led to the flurry of activity in the organometallic chemistry of the actinides that continues today. Actinide organometallics (or organoactinides) are nearly always molecular systems and are often volatile, which makes them amenable to an arsenal of experimental probes of molecular and electronic structure (Marks and Fischer, 1979). Theoretical and computational studies of the electronic structure of actinide systems have developed in concert with the experimental

  6. A theoretical search for intermetallic compounds and solution phases in the binary system Sn/Zn

    Energy Technology Data Exchange (ETDEWEB)

    Appen, Joerg von; Dronskowski, Richard; Hack, Klaus

    2004-10-06

    The binary system Sn/Zn was theoretically investigated by a classical thermodynamic analysis (CALPHAD approach) and by density-functional total-energy calculations on the basis of the LDA/GGA, plane waves/muffin-tin orbitals, and supercell geometries. In harmony with experimental data, both methods agree in that there is only very small solubility between the elements and no formation of a stable intermetallic phase over the entire compositional range. For the hypothetical composition Sn{sub 2}Zn, a total of 30 different crystal structures was quantum-mechanically optimized, and the chemical bondings of Sn{sub 2}Zn adopting the CaF{sub 2} and HgBr{sub 2} structures were analyzed in detail; generally, the more ionic structure types are better suited for the Sn{sub 2}Zn composition than typical intermetallic ones. Theoretical enthalphy-pressure diagrams were generated to explore high-pressure compound formation, and the observed transition pressures between the {alpha}, {beta} and {gamma} allotropes of tin were correctly reproduced by electronic structure theory.

  7. Theoretical study of elastic, mechanical and thermodynamic properties of MgRh intermetallic compound

    Directory of Open Access Journals (Sweden)

    S. Boucetta

    2014-03-01

    Full Text Available In the last years, Magnesium alloys are known to be of great technological importance and high scientific interest. In this work, density functional theory plane-wave pseudo potential method, with local density approximation (LDA and generalized gradient approximation (GGA are used to perform first-principles quantum mechanics calculations in order to investigate the structural, elastic and mechanical properties of the intermetallic compound MgRh with a CsCl-type structure. Comparison of the calculated equilibrium lattice constant and experimental data shows good agreement. The elastic constants were determined from a linear fit of the calculated stress–strain function according to Hooke's law. From the elastic constants, the bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio σ, anisotropy factor A and the ratio B/G for MgRh compound are obtained. The sound velocities and Debye temperature are also predicted from elastic constants. Finally, the linear response method has been used to calculate the thermodynamic properties. The temperature dependence of the enthalpy H, free energy F, entropy S, and heat capacity at constant volume Cv of MgRh crystal in a quasi-harmonic approximation have been obtained from phonon density of states and discussed for the first report. This is the first quantitative theoretical prediction of these properties.

  8. Radiolabeled phosphonium salts as mitocondrial voltage sensors for positron emission tomography myocardial imaging agents

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong Yon; Min, Jung Joon [Dept. of Nuclear Medicine,Chonnam National University Medical School and Hwasun Hospital, Gwangju (Korea, Republic of)

    2016-09-15

    Despite substantial advances in the diagnosis of cardiovascular disease, {sup 18}F-labeled positron emission tomography (PET) radiopharmaceuticals remain necessary to diagnose heart disease because clinical use of current PET tracers is limited by their short half-life. Lipophilic cations such as phosphonium salts penetrate the mitochondrial membranes and accumulate in mitochondria of cardiomyocytes in response to negative inner-transmembrane potentials. Radiolabeled tetraphenyl phosphonium cation derivatives have been developed as myocardial imaging agents for PET. In this review, a general overview of these radiotracers, including their radiosynthesis, in vivo characterization, and evaluation is provided and clinical perspectives are discussed.

  9. Conductivity relaxation and charge transport of trihexyl tetradecyl phosphonium dicyanamide ionic liquid by broadband dielectric spectroscopy

    Science.gov (United States)

    Thasneema K., K.; Thayyil, M. Shahin; Krishna Kumar N., S.; Govindaraj, G.; Saheer, V. C.

    2018-04-01

    Usually ionic liquids consists of a large organic cation with low symmetry such as imidazolium, pyridinium, quaternary ammonium or phosponium etc combined with enormously wide range of inorganic or organic symmetric anion with melting point below 100. Ionic liquids existing in an extremely large number of possible ion pair combinations. It offers a very wide range of thermo physical properties led to the concept of designer solvents for specific applications. Due to the features of high chemical and thermal stability, low vapor pressure non flammability high ionic conductivity, and they show a good solvent ability towards a great variety of organic or inorganic compounds, ionic liquids have a widespread use in many areas such as batteries, fuel cell, solar cells, super capacitors etc. The main focus of this work is the study of molecular dynamics and conductivity relaxation of amorphous Trihexyl tetradecyl phosphonium dicyanamide ([P14,6,6,6][N(CN)2]) ionic liquid which is proved as a better electrolyte in super capacitors, over a wide frequency 10-2 Hz to 107 Hz and the temperature range between 123k and 265 k by means of Broadband Dielectric Spectroscopy. We observe alpha conductivity relaxation and secondary relaxation above and below Glass Transition Temperature. The experimental results were analyzed using electric modulus representation. The analysis emphasis the inter molecular interaction and the nature of glass forming system, whether it is fragile or strong system. The ionic liquid shows a fragile behavior and the fragility index m=123.59. TGA result of the sample exhibit a good resistance to thermal decomposition, up to 300°C.

  10. Theoretical investigation on thermoelectric properties of (Ca,Sr,Ba)Fe2(As/Bi)2 compounds under temperature

    Science.gov (United States)

    Jayalakshmi, D. S.; Sundareswari, M.; Viswanathan, E.; Das, Abhijeet

    2018-04-01

    The electrical conductivity, resistivity and Seebeck coefficient, Pauli magnetic susceptibility and power factor are computed under temperature (100 K - 800 K) in steps of 100 K for the theoretically designed compounds namely (Ca,Sr,Ba)Fe2Bi2 and their parent compounds namely (Ca,Sr,Ba)Fe2As2 by using Boltzmann transport theory interfaced to the Wien2k program. The Bulk modulus, electron phonon coupling constant, thermoelectric figure of merit (ZT) and transition temperature are calculated for the optimized anti ferromagnetic phase of the proposed compounds. The results are discussed for the novel compounds in view of their superconductivity existence and compared with their parent unconventional superconducting compounds.

  11. Correlation between experimental data of protonation of aromatic compounds at (+) atmospheric pressure photoionization and theoretically calculated enthalpies.

    Science.gov (United States)

    Ahmed, Arif; Lim, Dongwon; Choi, Cheol Ho; Kim, Sunghwan

    2017-06-30

    The theoretical enthalpy calculated from the overall protonation reaction (electron transfer plus hydrogen transfer) in positive-mode (+) atmospheric-pressure photoionization (APPI) was compared with experimental results for 49 aromatic compounds. A linear relationship was observed between the calculated ΔH and the relative abundance of the protonated peak. The parameter gives reasonable predictions for all the aromatic hydrocarbon compounds used in this study. A parameter is devised by combining experimental MS data and high-level theoretical calculations. A (+) APPI Q Exactive Orbitrap mass spectrometer was used to obtain MS data for each solution. B3LYP exchange-correlation functions with the standard 6-311+G(df,2p) basis set was used to perform density functional theory (DFT) calculations. All the molecules with ΔH toluene clusters produced protonated ions, regardless of the desolvation temperature. For molecules with ΔH >0, molecular ions were more abundant at typical APPI desolvation temperatures (300°C), while the protonated ions became comparable or dominant at higher temperatures (400°C). The toluene cluster size was an important factor when predicting the ionization behavior of aromatic hydrocarbon ions in (+) APPI. The data used in this study clearly show that the theoretically calculated reaction enthalpy (ΔH) of protonation with toluene dimers can be used to predict the protonation behavior of aromatic compounds. When compounds have a negative ΔH value, the types of ions generated for aromatic compounds could be very well predicted based on the ΔH value. The ΔH can explain overall protonation behavior of compounds with ΔH values >0. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  12. Theoretical investigation on the magnetic and electric properties in TbSb compound through an anisotropic microscopic model

    Energy Technology Data Exchange (ETDEWEB)

    Ranke, P. J. von, E-mail: von.ranke@uol.com.br; Ribeiro, P. O.; Alho, B. P.; Alvarenga, T. S. T.; Nobrega, E. P.; Caldas, A.; Sousa, V. S. R.; Lopes, P. H. O.; Oliveira, N. A. de [Instituto de Física, Universidade do Estado do Rio de Janeiro–UERJ, Rua São Francisco Xavier, 524, 20550-013 Rio de Janeiro (RJ) (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Síncrotron, CNPEM, 13083-970 Campinas, São Paulo (Brazil)

    2016-05-14

    We report the strong correlations between the magnetoresistivity and the magnetic entropy change in the cubic antiferromagnetic TbSb compound. The theoretical investigation was performed through a microscopic model which takes into account the crystalline electrical field anisotropy, exchange coupling interactions between the up and down magnetic sublattices, and the Zeeman interaction. The easy magnetization directions changes from 〈001〉 to 〈110〉 and then to 〈111〉 observed experimentally was successfully theoretically described. Also, the calculation of the temperature dependence of electric resistivity showed good agreement with the experimental data. Theoretical predictions were calculated for the temperature dependence of the magnetic entropy and resistivity changes upon magnetic field variation. Besides, the difference in the spin up and down sublattices resistivity was investigated.

  13. Chemoselective Reduction and Alkylation of Carbonyl Functions Using Phosphonium Salts as an in Situ Protecting Groups.

    Science.gov (United States)

    Ohta, Reiya; Fujioka, Hiromichi

    2017-01-01

    Recent progress in the chemoselective reduction and alkylation of carbonyl functions using our in situ protection method is described. Methods that enable reversal or control of the reactivity of a carbonyl functional group are potentially useful. They open up new areas of synthetic organic chemistry and change the concept of retrosynthesis because they remove the need for complicated protection/deprotection sequences. In this account, we discuss the strategy and applications of our in situ protection method using phosphonium salts.

  14. Dynamic and structural evidence of mesoscopic aggregation in phosphonium ionic liquids

    Science.gov (United States)

    Cosby, T.; Vicars, Z.; Heres, M.; Tsunashima, K.; Sangoro, J.

    2018-05-01

    Mesoscopic aggregation in aprotic ionic liquids due to the microphase separation of polar and non-polar components is expected to correlate strongly with the physicochemical properties of ionic liquids and therefore their potential applications. The most commonly cited experimental evidence of such aggregation is the observation of a low-q pre-peak in the x-ray and neutron scattering profiles, attributed to the polarity alternation of polar and apolar phases. In this work, a homologous series of phosphonium ionic liquids with the bis(trifluoromethylsulfonyl)imide anion and systematically varying alkyl chain lengths on the phosphonium cation are investigated by small and wide-angle x-ray scattering, dynamic-mechanical spectroscopy, and broadband dielectric spectroscopy. A comparison of the real space correlation distance corresponding to the pre-peak and the presence or absence of the slow sub-α dielectric relaxation previously associated with the motion of mesoscale aggregates reveals a disruption of mesoscale aggregates with increasing symmetry of the quaternary phosphonium cation. These findings contribute to the broader understanding of the interplay of molecular structures, mesoscale aggregation, and physicochemical properties in aprotic ionic liquids.

  15. Study of thermodynamic and transport properties of phosphonium-based ionic liquids

    International Nuclear Information System (INIS)

    Deive, Francisco J.; Rivas, Miguel A.; Rodríguez, Ana

    2013-01-01

    Highlights: ► Physical and transport properties of three hydrophilic phoshonium ILs were determined. ► Experimental density, viscosity, refractive index and speed of sound were correlated. ► Predictive equations were successfully employed to predict density of the three ILs. -- Abstract: In this work, the experimental values of density, speed of sound, refractive index and dynamic viscosity have been obtained from T = (293.15 to 343.15) K for the three phosphonium-based ionic liquids: tributyl methyl phoshponium methylsulfate (P 4441 C 1 SO 4 ), tributyl ethyl phosphonium diethylphosphate (P 4442 (C 2 ) 2 PO 4 ) and tributyl octyl phosphonium chloride (P 4448 Cl). The isentropic compressibility has been calculated by means of the Laplace equation from the experimental speed of sound results for the three ionic liquids at different temperatures. Density, speed of sound, refractive index and isentropic compressibility have been correlated by polynomial equations. The Lorentz–Lorenz, Dale–Gladstone, Eykman, Oster, Arago–Biot, Newton and modified Eykman equations were the empirical models used to correlate satisfactorily the relationship between the densities and refractive indices of the ionic liquids selected. The temperature dependence of the experimental dynamic viscosities for the ionic liquids selected can be described by an Arrhenius-like law and by VFT equations. The Riedel, Narsimham, Bradford–Thodos, Yen–Woods, Rackett, Spencer–Danner, Gunn–Yamada, Hankinson–Thomson (COSTALD model), VSY, VSD, MH and LGM equations were employed to predict the densities of the pure ionic liquids

  16. Design, synthesis of novel chitosan derivatives bearing quaternary phosphonium salts and evaluation of antifungal activity.

    Science.gov (United States)

    Tan, Wenqiang; Zhang, Jingjing; Luan, Fang; Wei, Lijie; Chen, Yuan; Dong, Fang; Li, Qing; Guo, Zhanyong

    2017-09-01

    Two novel chitosan derivatives modified with quaternary phosphonium salts were successfully synthesized, including tricyclohexylphosphonium acetyl chitosan chloride (TCPACSC) and triphenylphosphonium acetyl chitosan chloride (TPPACSC), and characterized by FTIR, 1 H NMR, and 13 C NMR spectra. The degree of substitution was also calculated by elemental analysis results. Their antifungal activities against Colletotrichum lagenarium, Watermelon fusarium, and Fusarium oxysporum were investigated in vitro using the radial growth assay, minimal inhibitory concentration, and minimum bactericidal concentration assay. The fungicidal assessment revealed that the synthesized chitosan derivatives had superior antifungal activity compared with chitosan. Especially, TPPACSC exhibited the best antifungal property with inhibitory indices of over 75% at 1.0mg/mL. The results obviously showed that quaternary phosphonium groups could effectively enhance antifungal activity of the synthesized chitosan derivatives. Meanwhile, it was also found that their antifungal activity was influenced by electron-withdrawing ability of the quaternary phosphonium salts. The synthetic strategy described here could be utilized for the development of chitosan as antifungal biomaterials. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Extraction of Biomolecules Using Phosphonium-Based Ionic Liquids + K3PO4 Aqueous Biphasic Systems

    Science.gov (United States)

    Louros, Cláudia L. S.; Cláudio, Ana Filipa M.; Neves, Catarina M. S. S.; Freire, Mara G.; Marrucho, Isabel M.; Pauly, Jérôme; Coutinho, João A. P.

    2010-01-01

    Aqueous biphasic systems (ABS) provide an alternative and efficient approach for the extraction, recovery and purification of biomolecules through their partitioning between two liquid aqueous phases. In this work, the ability of hydrophilic phosphonium-based ionic liquids (ILs) to form ABS with aqueous K3PO4 solutions was evaluated for the first time. Ternary phase diagrams, and respective tie-lines and tie-lines length, formed by distinct phosphonium-based ILs, water, and K3PO4 at 298 K, were measured and are reported. The studied phosphonium-based ILs have shown to be more effective in promoting ABS compared to the imidazolium-based counterparts with similar anions. Moreover, the extractive capability of such systems was assessed for distinct biomolecules (including amino acids, food colourants and alkaloids). Densities and viscosities of both aqueous phases, at the mass fraction compositions used for the biomolecules extraction, were also determined. The evaluated IL-based ABS have been shown to be prospective extraction media, particularly for hydrophobic biomolecules, with several advantages over conventional polymer-inorganic salt ABS. PMID:20480041

  18. A New Alkali-Stable Phosphonium Cation Based on Fundamental Understanding of Degradation Mechanisms.

    Science.gov (United States)

    Zhang, Bingzi; Kaspar, Robert B; Gu, Shuang; Wang, Junhua; Zhuang, Zhongbin; Yan, Yushan

    2016-09-08

    Highly alkali-stable cationic groups are a critical component of hydroxide exchange membranes (HEMs). To search for such cations, we studied the degradation kinetics and mechanisms of a series of quaternary phosphonium (QP) cations. Benzyl tris(2,4,6-trimethoxyphenyl)phosphonium [BTPP-(2,4,6-MeO)] was determined to have higher alkaline stability than the benchmark cation, benzyl trimethylammonium (BTMA). A multi-step methoxy-triggered degradation mechanism for BTPP-(2,4,6-MeO) was proposed and verified. By replacing methoxy substituents with methyl groups, a superior QP cation, methyl tris(2,4,6-trimethylphenyl)phosphonium [MTPP-(2,4,6-Me)] was developed. MTPP-(2,4,6-Me) is one of the most stable cations reported to date, with <20 % degradation after 5000 h at 80 °C in a 1 m KOD in CD3 OD/D2 O (5:1 v/v) solution. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Synthesis of inulin derivatives with quaternary phosphonium salts and their antifungal activity.

    Science.gov (United States)

    Chen, Yuan; Tan, Wenqiang; Li, Qing; Dong, Fang; Gu, Guodong; Guo, Zhanyong

    2018-03-13

    Inulin is a kind of renewable and biodegradable carbohydrate with good water solubility and numerous physiological functions. For further utilization of inulin, chemical modification can be applied to improve its bioactivities. In this paper, five novel inulin derivatives were synthesized via chemical modification with quaternary phosphonium salt. Their antifungal activity against three kinds of plant pathogens including Colletotrichum lagenarium, Phomopsis asparagi, and Fusarium oxysporum was assessed with radial growth assay in vitro. Results revealed that all the inulin derivatives exhibited improved antifungal activity compared with inulin. Particularly, inulin modified with triphenylphosphine (TPhPAIL) exhibited the best antifungal activity with inhibitory indices of 80.0%, 78.8%, and 87.4% against Colletotrichum lagenarium, Phomopsis asparagi, and Fusarium oxysporum at 1.0mg/mL respectively. The results clearly showed that chemical modification of inulin with quaternary phosphonium salt could efficiently improve derivatives' antifungal activity. Further analysis of results indicated that the antifungal activity was influenced by alkyl chain length or electron-withdrawing ability of the grafted quaternary phosphonium salts. Longer alkyl chain lengths or the stronger electron-withdrawing groups would lead to enhanced antifungal efficacy. Copyright © 2018 Elsevier B.V. All rights reserved.

  20. Theoretical study of thermopower behavior of LaFeO3 compound in high temperature region

    Science.gov (United States)

    Singh, Saurabh; Shastri, Shivprasad S.; Pandey, Sudhir K.

    2018-04-01

    The electronic structure and thermopower (α) behavior of LaFeO3 compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on G-type anti-ferromagnetic (AFM) configuration gives an energy gap of ˜2 eV, which is very close to the experimentally reported energy gap. The calculated values of effective mass of holes (mh*) in valance band (VB) are found ˜4 times that of the effective mass of electrons (me*) in conduction band (CB). The large effective masses of holes are responsible for the large and positive thermopower exhibited by this compound. The calculated values of α using BoltzTraP code are found to be large and positive in the 300-1200 K temperature range, which is in agreement with the experimentally reported data.

  1. A Theoretical Study of the Mechanism of the Alkylation of Guanine by N- Nitroso Compounds.

    Science.gov (United States)

    1992-01-01

    these chemical agents alkylate DNA, but, as yet, the precise mechanism is unknown. What is known is that the result is a DNA-mutagen adduct with an alkyl ... nitrosoureas , Singer et. al. found that about 25% of the alkylation caused by MNU was on the DNA phospate backbone while, for ENU, phosphate...sites. 1.3 Mutagenicity of N-Nitroso Compounds In early experimental work with agents which alkylate DNA, comparisons of ultraviolet absorption

  2. Theoretical study of quaternary compounds as thin-film solar cell absorber

    International Nuclear Information System (INIS)

    Su, Huai Wei

    2010-01-01

    Full text : Design of chalcogenide photovoltaic absorbers is carried out systematically through sequential cation mutation, from binary to ternary to quaternary compounds, using first-principles electronic structure calculations. Several universal trends are found for the ternary and two classes of quaternary chalcogenides. For example, the lowest-energy structure always has larger lattice constant a, smaller tetragonal distortion parameter η=c/2a, and larger band gap than the metastable structures for common-row cation mutations. The band gap is reduced during the mutation. The band gap decreases from binary II-VI to ternary I-III-VI 2 are mostly due to the p-d repulsion in the valence band, the decreases from ternary I-III-VI 2 to quaternary I 2 -II-IV-VI 4 chalcogenides are due to the downshift in the conduction band caused by the wavefunction localization on the group IV cation site. It was found that I 2 -II-IV-VI 4 compounds are more stable in the kesterite structure, whereas the widely-assumed stannite structure reported in the literature is most likely due to partial disorder in the I-II layer of the kesterite phase. Among the derived quaternary compounds, Cu 2 ZnSnS 4 (CZTS) is one of the ideal candidate absorber materials for thin-film solar cells with an optimal band gap, high absorption coefficient, abundant elemental components, and is adaptable to various growth techniques. It was performed a series of first-principles electronic structure calculations for CZTS. Also it was found that in the ground state kesterite structure, (i) the chemical potential region that CZTS can form is very small. Therefore, it will be very difficult to obtain high quality stoichiometric CZTS samples; (ii) The dominant p-type acceptor in CZTS is CuZn, however, the associated acceptor level is relatively high, suggesting that p-type doping in CZTS is more difficult than ternary compounds such as CuInSe 2 ; (iii) The formation of the self-compensated defect pair [Cu

  3. Anticancer Agents: Does a Phosphonium Behave Like a Gold(I) Phosphine Complex? Let a "Smart" Probe Answer!

    Science.gov (United States)

    Ali, Moussa; Dondaine, Lucile; Adolle, Anais; Sampaio, Carla; Chotard, Florian; Richard, Philippe; Denat, Franck; Bettaieb, Ali; Le Gendre, Pierre; Laurens, Véronique; Goze, Christine; Paul, Catherine; Bodio, Ewen

    2015-06-11

    Gold phosphine complexes, such as auranofin, have been recognized for decades as antirheumatic agents. Clinical trials are now underway to validate their use in anticancer or anti-HIV treatments. However, their mechanisms of action remain unclear. A challenging question is whether the gold phosphine complex is a prodrug that is administered in an inactive precursor form or rather that the gold atom remains attached to the phosphine ligand during treatment. In this study, we present two novel gold complexes, which we compared to auranofin and to their phosphonium analogue. The chosen ligand is a phosphine-based smart probe, whose strong fluorescence depends on the presence of the gold atom. The in vitro biological action of the gold complexes and the phosphonium derivative were investigated, and a preliminary in vivo study in healthy zebrafish larvae allowed us to evaluate gold complex biodistribution and toxicity. The different analyses carried out showed that these gold complexes were stable and behaved differently from phosphonium and auranofin, both in vitro and in vivo. Two-photon microscopy experiments demonstrated that the cellular targets of these gold complexes are not the same as those of the phosphonium analogue. Moreover, despite similar IC50 values in some cancer cell lines, gold complexes displayed a low toxicity in vivo, in contrast to the phosphonium salt. They are therefore suitable for future in vivo investigations.

  4. Organic compounds containing methoxy and cyanoacrylic acid: Synthesis, characterization, crystal structures, and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Khalaji, A. D., E-mail: alidkhalaji@yahoo.com [Golestan University, Department of Chemistry, Faculty of Science (Iran, Islamic Republic of); Maddahi, E. [Iran University of Science & Technology, Ms.C Educated, Department of Chemistry (Iran, Islamic Republic of); Dusek, M.; Fejfarova, K. [Institute of Physics of the ASCR, v.v.i. (Czech Republic); Chow, T. J. [Academia Sinica, Institute of Chemistry (China)

    2015-12-15

    Metal-free organic compounds 24-SC ((E)-2-cyano-3-(2,4-dimethoxyphenyl)acrylic acid) and 34-SC ((E)-2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid), containing methoxy groups as a donor and the acrylic acid as an acceptor were synthesized and characterized by CHN, FT-IR, UV-Vis, {sup 1}H-NMR and single crystal X-ray diffraction and used as photosensitizers for the application of dye-sensitized solar cells (DSSC). The sensitizing characteristics of them were evaluated. Both compounds contain the natural molecule, its anionic form and the piperidinium cation and they differ by number of these molecules in the asymmetric unit. To get further insight into the effect of molecular structure on the performance of DSSC, their geometry and energies of HOMO and LUMO were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03. Overall conversion efficiencies of 0.78 under full sunlight irradiation are obtained for DSSCs based on the new metal-free organic dyes 24-SC and 34-SC.

  5. Reactivity of silicon and germanium doped CNTs toward aromatic sulfur compounds: A theoretical approach

    International Nuclear Information System (INIS)

    Galano, Annia; Francisco-Marquez, Misaela

    2008-01-01

    Adsorption processes of thiophene and benzothiophene on pristine carbon nanotubes (CNTs), and on CNTs doped with Si or Ge, have been modeled with Density Functional. This is the first study on the chemical reactivity of such doped tubes. The calculated data suggest that the presence of silicon or germanium atoms in CNTs increases their reactivity toward thiophene, and benzothiophene. The adsorption of these species on pristine CNTs seems very unlikely to occur, while the addition products involving doped CNTs were found to be very stable, with respect to the isolated reactants, in terms of Gibbs free energy. Several of these adsorption processes were found to be significantly exergonic (ΔG < 0) in non-polar liquid phase. The results reported in this work suggest that Si and Ge defects on CNTs increase their reactivity toward unsaturated species, and could make them useful in the removal processes of aromatic sulfur compounds from oil-hydrocarbons. However, according to our results, CNTs doped with Si atoms are expected to be more efficient as aromatic sulfur compounds scavengers than those doped with Ge. These results also suggest that the presence of silicon and germanium atoms in the CNTs structures enhances their reactivity toward nucleophilic molecules, compared to pristine carbon nanotubes

  6. Theoretical calculation on a compound formed by methyl alcohol and simmondsin

    Directory of Open Access Journals (Sweden)

    İzzet KARA

    2016-12-01

    Full Text Available Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H2O is composed of H× protons from oil acids and OH- groups which separated from alcohol. Etheric oil is commonly used in food industry, perfume industry and medicine. From this perspective, we need to know physical properties of etheric oil as well as chemical properties. In this study, the highest occupied molecular orbital (HOMO energies, the lowest unoccupied molecular orbital (LUMO energies, the electronic properties (total energy, electronegativity, chemical hardness and softness, NBO analysis and thermodynamic parameters of a compound formed by methyl alcohol and simmondsin have been performed by using Gaussian 09W program. The structural and spectroscopic data of the molecule in the ground state have been calculated by using density functional method (DFT/B3LYP with the 6-31++G(d,p basis set.

  7. Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition

    Science.gov (United States)

    Cardelino, B. H.; Moore, C. E.; Cardelino, C. A.; Frazier, D. O.; Backmann, K. J.

    2000-01-01

    The structural. electronic and therinochemical properties of indium compounds which are of interest in halide transport and organometallic chemical vapor deposition processes have been studied by ab initio and statistical mechanics methods. The compounds reported include: indium halides and hydrides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In2, In3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H2, In(CH3)2, In(CH3)2H]; dimethyl-indium dimer [In2(CH3)4], trimethyl-indium [In(CH3)3]; dehydrogenated methyl, dimethyl and trimethylindium [In(CH3)2CH2, In(CH3)CH2, In(CH2)], trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)3In:NH3, (CH3)3In:N(CH3)3, (CH3)3In:N(H2)N(H2)]; dimethylamino-indium and methylimino-indium [In(CH3)2(NH2), In(CH3)(NH)]; indium nitride and indium nitride dimer (InN, In2N2), indium phosphide, arsenide and antimonide ([InP, InAs, InSb). The predicted electronic properties are based on density functional theory calculations; the calculated thermodynamic properties are reported following the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000 K) have been analyzed for groups of competing simultaneous reactions.

  8. An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces.

    Science.gov (United States)

    Gurtowski, Luke A; Griggs, Chris S; Gude, Veera G; Shukla, Manoj K

    2018-02-01

    This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole (DNAN), triaminotrinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (FOX-7) and nitroguanidine (NQ), and traditional munition compound 2,4,6-trinitrotoluene (TNT) on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose, cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of 4 C 1 chair conformation of β-d-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1➔4 linkage. Geometries were optimized at the M062X functional level of the density functional theory (DFT) using the 6-31G(d,p) basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model (CPCM) approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error (BSSE) corrected interaction energies were obtained using the 6-311G(d,p) basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed. Copyright © 2017. Published by Elsevier B.V.

  9. High pressure solubility data of carbon dioxide in (tri-iso-butyl(methyl)phosphonium tosylate + water) systems

    Energy Technology Data Exchange (ETDEWEB)

    Ventura, Sonia P.M. [CICECO, Departamento de Quimica, Universidade de Aveiro, 3810-193 Aveiro (Portugal); Pauly, Jerome; Daridon, Jean L. [Laboratoire Haute Pression Centre Universitaire de Recherche Scientifique, Universite de Pau, Avenue de l' Universite, 64000 Pau (France); Lopes da Silva, J.A.; Marrucho, Isabel M. [CICECO, Departamento de Quimica, Universidade de Aveiro, 3810-193 Aveiro (Portugal); Dias, Ana. M.A. [IBB-Instituto de Biotecnologia e Bioengenharia, Centro de Engenharia Biologica, Universidade do Minho, Campus de Gualtar, 4710-553 Braga (Portugal); Coutinho, Joao A.P. [CICECO, Departamento de Quimica, Universidade de Aveiro, 3810-193 Aveiro (Portugal)], E-mail: jcoutinho@ua.pt

    2008-08-15

    Ionic liquids are attracting great attention nowadays due to their interesting properties which make them useful in a broad range of applications including reaction media or separation/capture of environmentally hazardous gases such as carbon dioxide. In many cases, for practical and/or economical reasons, the use of aqueous solutions of ILs would be preferable to their use as pure compounds. In this work, high pressure equilibrium data for the {l_brace}carbon dioxide (CO{sub 2}) + tri-iso-butyl(methyl)phosphonium tosylate [iBu{sub 3}MeP][TOS] + water system were measured at temperatures ranging from (276 to 370) K and pressures up to 100 MPa. Measurements were performed using a high-pressure cell with a sapphire window that allows direct observation of the liquid-vapour transition. Mixtures with different IL concentrations were studied in order to check the influence of the amount of IL on the solubility of CO{sub 2} in the aqueous mixture. The results show that the presence of IL enhances the solubility of CO{sub 2} in the (IL + water) system revealing a salting-in effect of the IL on the solubility of CO{sub 2}. The appearance of a three phase region was observed for IL concentrations higher than 4 mol% of IL in water when working at pressures between 4 and 8 MPa and temperatures between (280 and 305) K. In this range, the upper limit of the VLE region observed is shown to increase with the temperature being almost independent of the IL initial concentration in the mixture.

  10. Lipophilic polyelectrolyte gel derived from phosphonium borate can absorb a wide range of organic solvents.

    Science.gov (United States)

    Sunaga, Sokuro; Kokado, Kenta; Sada, Kazuki

    2018-01-24

    Herein, we demonstrate a polyelectrolyte gel which can absorb a wide range of organic solvents from dimethylsulfoxide (DMSO, permittivity: ε = 47.0) to tetrahydrofuran (ε = 5.6). The gel consists of polystyrene chains with small amounts (∼5 mol%) of lipophilic electrolytes derived from triphenylphosphonium tetraaryl borate. The swelling ability of the polyelectrolyte gel was higher than that of the alkyl ammonium tetraaryl borate previously reported by us, and this is attributed to the higher compatibility with organic solvents, as well as the higher dissociating ability, of the triphenyl phosphonium salt. The role of the ionic moieties was additionally confirmed by post modification of the polyelectrolyte gel via a conventional Wittig reaction, resulting in a nonionic gel. Our findings introduced here will lead to a clear-cut molecular design for polyelectrolyte gels which absorb all solvents.

  11. Thermally-responsive, nonflammable phosphonium ionic liquid electrolytes for lithium metal batteries: operating at 100 degrees celsius.

    Science.gov (United States)

    Lin, X; Kavian, R; Lu, Y; Hu, Q; Shao-Horn, Y; Grinstaff, M W

    2015-11-13

    Rechargeable batteries such as Li ion/Li metal batteries are widely used in the electronics market but the chemical instability of the electrolyte limits their use in more demanding environmental conditions such as in automotive, oil exploration, or mining applications. In this study, a series of alkyl phosphonium ionic liquid electrolyte are described with high thermal stability and solubility for LiTFSI. A lithium metal battery (LMB) containing a tailored phosphonium ionic liquid/LiTFSI electrolyte operates at 100 °C with good specific capacities and cycling stability. Substantial capacity is maintained during 70 cycles or 30 days. Instant on-off battery operation is realized via the significant temperature dependence of the electrolyte material, demonstrating the robustness and potential for use at high temperature.

  12. Preparation and Characterization of Novel Cationic Chitosan Derivatives Bearing Quaternary Ammonium and Phosphonium Salts and Assessment of Their Antifungal Properties.

    Science.gov (United States)

    Tan, Wenqiang; Li, Qing; Dong, Fang; Chen, Qiuhong; Guo, Zhanyong

    2017-08-31

    Chitosan is an abundant and renewable polysaccharide, its derivatives exhibit attractive bioactivities and the wide applications in various biomedical fields. In this paper, two novel cationic chitosan derivatives modified with quaternary phosphonium salts were successfully synthesized via trimethylation, chloride acetylation, and quaternization with tricyclohexylphosphine and triphenylphosphine. The structures and properties of synthesized products in the reactions were characterized by FTIR spectroscopy, ¹H-NMR, 31 P-NMR, elemental and thermogravimetric analysis. The antifungal activities of chitosan derivatives against four kinds of phytopathogens, including Phomopsis asparagi , Watermelon fusarium , Colletotrichum lagenarium , and Fusarium oxysporum were tested using the radial growth assay in vitro. The results revealed that the synthesized cationic chitosan derivatives showed significantly improved antifungal efficiency compared to chitosan. It was reasonably suggested that quaternary phosphonium groups enabled the obviously stronger antifungal activity of the synthesized chitosans. Especially, the triphenylphosphonium-functionalized chitosan derivative inhibited the growth of Phomopsis asparagi most effectively, with inhibitory indices of about 80% at 0.5 mg/mL. Moreover, the data demonstrated that the substituted groups with stronger electron-withdrawing ability relatively possessed greater antifungal activity. The results suggest the possibility that cationic chitosan derivatives bearing quaternary phosphonium salts could be effectively employed as novel antifungal biomaterials for application in the field of agriculture.

  13. Theoretical and experimental study of high-magnetic-field XMCD spectra at the L2,3 absorption edges of mixed-valence rare-earth compounds

    International Nuclear Information System (INIS)

    Kotani, Akio; Matsuda, Yasuhiro H; Nojiri, Hiroyuki

    2009-01-01

    X-ray magnetic circular dichroism(XMCD) spectra at the L 2,3 edges of mixed-valence rare-earth compounds in high magnetic fields are studied both theoretically and experimentally. The theoretical study is based on a new framework proposed recently by Kotani. The Zeeman splitting of 4f states, the mixed-valence character of 4f states, and the 4f-5d exchange interaction are incorporated into a single impurity Anderson model. New XMCD experiments in high magnetic fields up to 40 T are carried out for the mixed-valence compounds EuNi 2 (Si 0.18 Ge 0.82 ) 2 and YbInCu 4 by using a miniature pulsed magnet, which was developed recently by Matsuda et al. The XMCD data are taken at 5 K by transmission measurements for incident X-rays with ± helicities at BL39XU in SPring-8. After giving a survey on recent developments in the theory of XMCD spectra for mixed-valence Ce and Yb compounds, we calculate the XMCD spectra of YbInCu 4 at the field-induced valence transition around 32 T by applying the recent theoretical framework and by newly introducing at 32 T a discontinuous change in the Yb 4f level and that in the hybridization strength between the Yb 4f and conduction electrons. The calculated results are compared with the experimental ones.

  14. Enhancing sludge biodegradability and volatile fatty acid production by tetrakis hydroxymethyl phosphonium sulfate pretreatment.

    Science.gov (United States)

    Wu, Qing-Lian; Guo, Wan-Qian; Bao, Xian; Yin, Ren-Li; Feng, Xiao-Chi; Zheng, He-Shan; Luo, Hai-Chao; Ren, Nan-Qi

    2017-09-01

    A new pretreatment method based on tetrakis hydroxymethyl phosphonium sulfate (THPS) biocide was tried to enhance sludge disintegration, and improved sludge biodegradability and subsequent volatile fatty acid (VFA) production. Sludge activity decreased to less than 10% after 2 days pretreatment using 20mg/g-TSS THPS, which also obviously destroyed EPS and cell membrane, and dissolved more biodegradable substances (48.8%) than raw sludge (19.7%). Moreover, 20mg/g-TSS THPS pretreatment shortened fermentation time to 4days and improved VFA production to 2778mg COD/L (4.35 times than that in control). Therein, the sum of n-butyric, n-valeric and iso-valeric acids unexpectedly accounted for 60.5% of total VFA (only 20.1% of that in control). The more high molecular weight VFAs (C4-C5) than low molecular VFAs (C2-C3) resulted from THPS pretreatment benefited to subsequent medium-chain volatile acids (C6-C12) generation to realize the separation and recovery of organic carbon more efficiently. Copyright © 2017. Published by Elsevier Ltd.

  15. Gelled Electrolyte Containing Phosphonium Ionic Liquids for Lithium-Ion Batteries

    Directory of Open Access Journals (Sweden)

    Mélody Leclère

    2018-06-01

    Full Text Available In this work, new gelled electrolytes were prepared based on a mixture containing phosphonium ionic liquid (IL composed of trihexyl(tetradecylphosphonium cation combined with bis(trifluoromethanesulfonimide [TFSI] counter anions and lithium salt, confined in a host network made from an epoxy prepolymer and amine hardener. We have demonstrated that the addition of electrolyte plays a key role on the kinetics of polymerization but also on the final properties of epoxy networks, especially thermal, thermo-mechanical, transport, and electrochemical properties. Thus, polymer electrolytes with excellent thermal stability (>300 °C combined with good thermo-mechanical properties have been prepared. In addition, an ionic conductivity of 0.13 Ms·cm−1 at 100 °C was reached. Its electrochemical stability was 3.95 V vs. Li0/Li+ and the assembled cell consisting in Li|LiFePO4 exhibited stable cycle properties even after 30 cycles. These results highlight a promising gelled electrolyte for future lithium ion batteries.

  16. Epoxy resin/phosphonium ionic liquid/carbon nanofiller systems: Chemorheology and properties

    Directory of Open Access Journals (Sweden)

    H. Maka

    2014-10-01

    Full Text Available Epoxy nanocomposites with commercial carbon nanotubes (CNT or graphene (GN have been prepared using phosphonium ionic liquid [trihexyltetradecylphosphonium bis(2,4,4-trimethylpentyl phosphinate, IL-f]. IL-f served simultaneously as nanofiller dispersing medium and epoxy resin catalytic curing agent. An influence of IL-f/epoxy weight ratio (3, 6 and 9/100, phr, carbon nanofiller type and content on viscosity of epoxy compositions during storage at ambient temperature was evaluated. Curing process was controlled for neat and CNT or GN modified epoxy compositions (0.25-1.0 wt.% load using differential scanning calorimetry and rheometry. Epoxy nanocomposites exhibited slightly increased glass transition temperature values (146 to 149°C whereas tan δ and storage modulus decreased (0.30 to 0.27 and 2087 to 1070 MPa, respectively as compared to reference material. Crosslink density regularly decreased for composites with increasing CNT content (11 094 to 7 020 mol/m3. Electrical volume resistivity of the nanocomposites was improved in case of CNT to 4•101 Ω•m and GN to 2•105 Ω•m (nanofiller content 1 wt.%. Flame retardancy was found for modified epoxy materials with as low GN and phosphorus content as 0.25 and 0.7 wt.%, respectively (increase of limiting oxygen index to 26.5%.

  17. Theoretical study on volatile organic compound removal and energy performance of a novel heat pump assisted solid desiccant cooling system

    DEFF Research Database (Denmark)

    Nie, Jinzhe; Fang, Lei; Zhang, Ge

    2015-01-01

    for cooling, dehumidification and indoor air cleaning in normal office, commercial or residential buildings. The desiccant rotor was used for dehumidification and indoor air cleaning; the heat pump provided sensible cooling and regeneration heat for the desiccant rotor. The theoretical model consisted of two...... and predicted. The theoretical model was validated by experimental data. Validating results showed that the model could be used to predict the performance of HP-SDC. The results also showed that the HP-SDC could clean air borne contaminants effectively and could provide an energy efficient choice...

  18. A FUNDAMENTAL STUDY ON SOLUBILITY OF HEAVY METAL OXIDES IN AMMONIUM AND PHOSPHONIUM BASED DEEP EUTECTIC SOLVENTS

    Directory of Open Access Journals (Sweden)

    SHANGGARY RAJENDRAN

    2016-02-01

    Full Text Available Water pollution has become increasingly prevalent in our daily lives and has caused a serious threat at a global level. Among the various pollutants that exist,heavy metal pollution has become an issue of great concern due to their high toxicity, greater bioaccumulation in human body and food chain, nonbiodegradability nature, and carcinogenic effects to humans. This study aims to address the heavy metal ion contamination in wastewater by providing a low cost and efficient removal technique using DESs. In this investigation, the solubility of CuO and ZnO heavy metal oxide ions with concentration of 20g/L was studied in ammonium and phosphonium based DESs. The samples were left to stir at 250 rpm at 28, 45 and 65°C respectively for four hours in an incubator orbital shaker and the solubility of the heavy metal ions were analysed using Atomic Absorption Spectrometer (AAS using serial dilution technique. Phosphonium based DES which contain Methyl Triphenyl Phosphonium Bromide (MTPB showed higher solubility of CuO and ZnO ions. Based on the results obtained, DES 6 (MTPB: Glycerol has the highest solubility of CuO, 0.197 mg/L at 65°C and the solubility of ZnO was found to be the highest in DES 7 (MTPB: Glycerol, 1.225 mg/L at 65°C. Higher solubility was observed in samples containing ZnO as they are more ionic compared to CuO.

  19. Theoretical prediction and experimental confirmation of unusual ternary ordered semiconductor compounds in Sr-Pb-S system.

    Science.gov (United States)

    Hao, Shiqiang; Zhao, Li-Dong; Chen, Chang-Qiang; Dravid, Vinayak P; Kanatzidis, Mercouri G; Wolverton, Christopher M

    2014-01-29

    We examine the thermodynamics of phase separation and ordering in the ternary Ca(x)Pb(1-x)S and Sr(x)Pb(1-x)S systems by density-functional theory combined with a cluster expansion and Monte Carlo simulations. Similar to most other ternary III-V or IV-VI semiconductor alloys, we find that bulk phase separation is thermodynamically preferred for PbS-CaS. However, we predict the surprising existence of stable, ordered ternary compounds in the PbS-SrS system. These phases are previously unreported ordered rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. The stability of these predicted ordered phases is confirmed by transmission electron microscopy observations and band gap measurements. We believe this work paves the way for a combined theory-experiment approach to decipher complex phase relations in multicomponent chalcogenide systems.

  20. Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.

    Science.gov (United States)

    Latha, P; Kodisundaram, P; Sundararajan, M L; Jeyakumar, T

    2014-08-14

    2-(Thiophen-2-yl)-1-((thiophen-2-yl)methyl)-1H-1,3-benzodiazole (HL) is synthesized and characterized by elemental analysis, UV-Vis, FT-IR, (1)H, (13)C NMR, mass spectra, scanning electron microscope (SEM) and single crystal X-ray diffraction. The crystal structure is stabilized by intermolecular CH⋯N and CH⋯π interactions. The molecular structure is also optimized at the B3LYP/6-31G level using density functional theory (DFT). The structural parameters from the theory are nearer to those of crystal, the calculated total energy of coordination is -1522.814a.u. The energy of HOMO-LUMO and the energy gap are -0.20718, -0.04314, 0.16404a.u, respectively. All data obtained from the spectral studies support the structural properties of the compound HL. The benzimidazole ring is essentially planar. The in vitro biological screening effects of the synthesized compound is tested against four bacterial and four fungal strains by well diffusion method. Antioxidant property and DNA binding behaviour of the compound has been investigated using spectrophotometric method. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Theoretical prediction of sandwiched two-dimensional phosphide binary compound sheets with tunable bandgaps and anisotropic physical properties

    Science.gov (United States)

    Zhang, C. Y.; Yu, M.

    2018-03-01

    Atomic layers of GaP and InP binary compounds with unique anisotropic structural, electronic and mechanical properties have been predicted from first-principle molecular dynamics simulations. These new members of the phosphide binary compound family stabilize to a sandwiched two-dimensional (2D) crystalline structure with orthorhombic lattice symmetry and high buckling of 2.14 Å-2.46 Å. Their vibration modes are similar to those of phosphorene with six Raman active modes ranging from ˜80 cm-1 to 400 cm-1. The speeds of sound in their phonon dispersions reflect anisotropy in their elastic constants, which was further confirmed by their strong directional dependence of Young’s moduli and effective nonlinear elastic moduli. They show wide bandgap semiconductor behavior with fundamental bandgaps of 2.89 eV for GaP and 2.59 eV for InP, respectively, even wider than their bulk counterparts. Such bandgaps were found to be tunable under strain. In particular, a direct-indirect bandgap transition was found under certain strains along zigzag or biaxial orientations, reflecting their promising applications in strain-induced bandgap engineering in nanoelectronics and photovoltaics. Feasible pathways to realize these novel 2D phosphide compounds are also proposed.

  2. Control of slow-to-fast light and single-to-double optomechanically induced transparency in a compound resonator system: A theoretical approach

    Science.gov (United States)

    Ziauddin; Rahman, Mujeeb ur; Ahmad, Iftikhar; Qamar, Sajid

    2017-10-01

    The transmission characteristics of probe light field is investigated theoretically in a compound system of two coupled resonators. The proposed system consisted of two high-Q Fabry-Perot resonators in which one of the resonators is optomechanical. Optomechanically induced transparency (OMIT), having relatively large window, is noticed via strong coupling between the two resonators. We investigate tunable switching from single to double OMIT by increasing amplitude of the pump field. We notice that, control of slow and fast light can be obtained via the coupling strength between the two resonators.

  3. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

    Science.gov (United States)

    Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

    2018-05-01

    Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

  4. Theoretical study of the thermochemical properties of gaseous iodine compounds: incidences in atmospheric chemistry and nuclear safety

    International Nuclear Information System (INIS)

    Louis, F.; Fortin, C.; Cornet, M.; Khanniche, S.; Skoviera, J.; Cantrel, L.; Cernusak, I.

    2015-07-01

    Thermochemical properties (ΔfH 0 298K , S 0 298K et C p = f(T)) have been determined for a series of gaseous iodine-containing compounds by using quantum chemistry tools. Different levels of theory have been employed in this work in order to predict geometrical parameters and the energetics including spin-orbit coupling. The use of the B3LYP functional for the geometry optimization followed by a calculation of the total electronic energies using the Dual Level method allows to her standard enthalpies of formation at 298 K in good agreement with the available literature data. (authors)

  5. Olefin Metathesis with Ru-Based Catalysts Exchanging the Typical N-Heterocyclic Carbenes by a Phosphine–Phosphonium Ylide

    Directory of Open Access Journals (Sweden)

    Laia Arnedo

    2017-03-01

    Full Text Available Density functional theory (DFT calculations have been used to describe the first turnover of an olefin metathesis reaction calling for a new in silico family of homogenous Ru-based catalysts bearing a phosphine–phosphonium ylide ligand, with ethylene as a substrate. Equal to conventional Ru-based catalysts bearing an N-heterocyclic carbene (NHC ligand, the activation of these congeners occurs through a dissociative mechanism, with a more exothermic first phosphine dissociation step. In spite of a stronger electron-donating ability of a phosphonium ylide C-ligand with respect to a diaminocarbene analogue, upper energy barriers were calculated to be on average ca. 5 kcal/mol higher than those of Ru–NHC standards. Overall, the study also highlights advantages of bidentate ligands over classical monodentate NHC and phosphine ligands, with a particular preference for the cis attack of the olefin. The new generation of catalysts is constituted by cationic complexes potentially soluble in water, to be compared with the typical neutral Ru–NHC ones.

  6. Theoretical evaluation of medicinal properties for some of N-aryl-3-hydroxypyridine-4-ones derivative compounds

    Directory of Open Access Journals (Sweden)

    Mohsen Oftadeh

    2014-02-01

    Full Text Available Nowadays, the bidentate ligands 3-hydroxypyridin-4-ones (HPOs as orally active iron chelating agents have been demonstrated to possess potentials for the treatment of some of the human diseases such as iron-overload in thalassaemia patients and malaria. In this research, a series of HPOs with different substitutes and positions were theoretically investigated in order to extract and predict their partition coefficient values (LogP which were experimentally determined in an aqueous/octanol system. The effective electronic parameters on logP were also investigated. The results show that the type of method, basis set, and the solvent do not basically affect on the logP values. But some parameters such as hydrophobicity, polarizability, and orbital electronic charge density (HOMO and LUMO are effective on logP values.

  7. A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields

    Science.gov (United States)

    Tao, Zhiqiang; Wang, Xin; Wei, Yuan; Lv, Li; Wu, Deyin; Yang, Mingli

    2017-02-01

    Molecular structure, vibrational and electronic absorption spectra, chemical reactivity of energetic compound FOX-7, one of the most widely used explosives, were studied computationally in presence of an electrostatic field of 0.01-0.05 a.u. The Csbnd N bond, which usually triggers the decomposition of FOX-7, is shortened/elongated under a parallel/antiparallel field. The Csbnd N bond activation energy varies with the external electric field, decreasing remarkably with the field strength in regardless of the field direction. This is attributed to two aspects: the bond weakening by the field parallel to the Csbnd N bond and the stabilization effect on the transition-state structure by the field antiparallel to the bond. The variations in the structure and property of FOX-7 under the electric fields were further analyzed with its distributional polarizability, which is dependent on the charge transfer characteristics through the Csbnd N bond.

  8. Thermochemical stability of Li-Cu-O ternary compounds stable at room temperature analyzed by experimental and theoretical methods

    Energy Technology Data Exchange (ETDEWEB)

    Lepple, Maren [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Applied Materials - Applied Materials Physics; Technische Univ. Darmstadt (Germany). Eduard-Zintl-Inst. of Inorganic and Physical Chemistry; Rohrer, Jochen; Albe, Karsten [Technische Univ. Darmstadt (Germany). Fachgebiet Materialmodellierung; Adam, Robert; Rafaja, David [Technical Univ. Freiberg (Germany). Inst. of Materials Science; Cupid, Damian M. [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Applied Materials - Applied Materials Physics; Austrian Institute of Technology GmbH, Vienna (Austria). Center for Low-Emission Transport TECHbase; Seifert, Hans J. [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Applied Materials - Applied Materials Physics

    2017-11-15

    Compounds in the Li-Cu-O system are of technological interest due to their electrochemical properties which make them attractive as electrode materials, i.e., in future lithium ion batteries. In order to select promising compositions for such applications reliable thermochemical data are a prerequisite. Although various groups have investigated individual ternary phases using different experimental setups, up to now, no systematic study of all relevant phases is available in the literature. In this study, we combine drop solution calorimetry with density function theory calculations to systematically investigate the thermodynamic properties of ternary Li-Cu-O phases. In particular, we present a consistently determined set of enthalpies of formation, Gibbs energies and heat capacities for LiCuO, Li{sub 2}CuO{sub 2} and LiCu{sub 2}O{sub 2} and compare our results with existing literature.

  9. Evaluation of thermal properties of nanocomposites based on Ecobras matrix and vermiculite modified with alkyl phosphonium salt

    International Nuclear Information System (INIS)

    Oliveira, Marcelo F.L. de; Leite, Marcia C.A.M.; Braga, Fernanda C.F.; Oliveira, Marcia G.

    2015-01-01

    The use of biodegradable polymers for producing nanocomposites with mineral fillers fetch the production of new materials with low cost and reduced environmental impact, combined with improvements in the mechanical and thermal properties. Nanocomposites based on Ecobras and vermiculite (VMT) modified with hexadecyl tributyl phosphonium bromide (Ph-VMT) were prepared by melt intercalation. The intercalation of Ph-VMT in Ecobras was characterized by X-ray diffraction (XRD). The thermal properties of Ecobras and their compositions were characterized by differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA). The addition of VMT and Ph- VMT in Ecobras increases the crystallization temperature (Tc) and crystalline melting (Tm), as observed by DSC analysis. The result of the thermogravimetric analysis showed that the addition of Ph-VMT in Ecobras improved thermal stability of the nanocomposite. (author)

  10. Radio-labelled quaternary compounds and their diagnostic use

    International Nuclear Information System (INIS)

    Woo, D.V.

    1984-01-01

    Radio-labelled compounds having a lipophilic cation, which are quaternary ammonium, phosphonium or arsonium halides, in which the halide is a chloride, bromide or iodide, and in which the four quaternary substituents are independently selected from Csub(1-3) alkyl, phenyl and benzyl, at least two substituents being phenyl or benzyl, and one phenyl or benzyl substituent carrying a ring-substituent selected from 123 I, 125 I, 131 I, 77 Br, 82 Br and 18 F. Such compounds can be administered by injection, and a radio-image of the myocardium obtained. (author)

  11. Anisotropic magnetic interactions and spin dynamics in the spin-chain compound Cu (py) 2Br2 : An experimental and theoretical study

    Science.gov (United States)

    Zeisner, J.; Brockmann, M.; Zimmermann, S.; Weiße, A.; Thede, M.; Ressouche, E.; Povarov, K. Yu.; Zheludev, A.; Klümper, A.; Büchner, B.; Kataev, V.; Göhmann, F.

    2017-07-01

    We compare theoretical results for electron spin resonance (ESR) properties of the Heisenberg-Ising Hamiltonian with ESR experiments on the quasi-one-dimensional magnet Cu (py) 2Br2 (CPB). Our measurements were performed over a wide frequency and temperature range giving insight into the spin dynamics, spin structure, and magnetic anisotropy of this compound. By analyzing the angular dependence of ESR parameters (resonance shift and linewidth) at room temperature, we show that the two weakly coupled inequivalent spin-chain types inside the compound are well described by Heisenberg-Ising chains with their magnetic anisotropy axes perpendicular to the chain direction and almost perpendicular to each other. We further determine the full g tensor from these data. In addition, the angular dependence of the linewidth at high temperatures gives us access to the exponent of the algebraic decay of a dynamical correlation function of the isotropic Heisenberg chain. From the temperature dependence of static susceptibilities, we extract the strength of the exchange coupling (J /kB=52.0 K ) and the anisotropy parameter (δ ≈-0.02 ) of the model Hamiltonian. An independent compatible value of δ is obtained by comparing the exact prediction for the resonance shift at low temperatures with high-frequency ESR data recorded at 4 K . The spin structure in the ordered state implied by the two (almost) perpendicular anisotropy axes is in accordance with the propagation vector determined from neutron scattering experiments. In addition to undoped samples, we study the impact of partial substitution of Br by Cl ions on spin dynamics. From the dependence of the ESR linewidth on the doping level, we infer an effective decoupling of the anisotropic component J δ from the isotropic exchange J in these systems.

  12. Preparation of a Highly Fluorophilic Phosphonium Salt and its Use in a Fluorous Anion-Exchanger Membrane with High Selectivity for Perfluorinated Acids

    OpenAIRE

    Boswell, Paul G.; Anfang, Alyce C.; Bühlmann, Philippe

    2008-01-01

    Fluorous solvents are the most nonpolar, nonpolarizable phases known, whereas ions are inherently polar. This makes it difficult to create salts that are soluble in a fluorous solvent. Here we present the synthesis and characterization of a new fluorophilic phosphonium salt, tris{3,5-bis[(perfluorooctyl)propyl]phenyl}methylphosphonium methyl sulfate. The salt has a solubility of at least 14 mM in perfluoro(perhydrophenanthrene), perfluoro(methylcyclohexane), and perfluorohexanes. It also show...

  13. Novel acid mono azo dye compound: Synthesis, characterization, vibrational, optical and theoretical investigations of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoic acid

    Science.gov (United States)

    Saçmacı, Mustafa; Çavuş, Hatice Kanbur; Arı, Hatice; Şahingöz, Recep; Özpozan, Talat

    2012-11-01

    Novel acid mono azo dye, 2-[(E)-(8-hydroxyquinolin-5yl)-diazenyl]-4,5-dimethoxybenzoic acid (HQD), was synthesized by coupling diazonium salt solution of 2-amino-4,5-dimethoxybenzoic acid (DMA) with 8-hydroxyquinoline (HQ). This dye was characterized by UV-vis, IR & Raman, 1H and 13C NMR spectroscopic techniques and elemental analysis. The normal coordinate analysis of HQD was also performed to assign each band in vibrational spectra. DFT (B3LYP and B3PW91) calculations were employed to optimize the geometry, to interpret NMR spectra, to calculate and to determine the stable tautomeric structure of the compound. Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular interactions. The vibrational spectral data obtained from solid phase IR & Raman spectra were assigned based on the results of the theoretical calculations. UV-vis spectroscopic technique was employed to obtain the optical band gap of HQD. The analysis of the optical absorption data revealed the existence of direct and indirect transitions in the optical band gaps. The optical band gaps of HQD have been found 1.95 and 1.90 eV for direct and indirect transitions, respectively.

  14. Effects of anisotropic interaction-induced properties of hydrogen-rare gas compounds on rototranslational Raman scattering spectra: Comprehensive theoretical and numerical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Głaz, Waldemar, E-mail: glaz@kielich.amu.edu.pl; Bancewicz, Tadeusz [Nonlinear Optics Division, Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland); Godet, Jean-Luc [Laboratoire de Photonique d’Angers, Université d’Angers, 2 Boulevard Lavoisier, 49045 Angers (France); Gustafsson, Magnus [Department of Engineering Sciences and Mathematics, Luleå University of Technology, SE-97187 Luleå (Sweden); Haskopoulos, Anastasios; Maroulis, George [Department of Chemistry, University of Patras, GR-26500 Patras (Greece)

    2016-07-21

    A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H{sub 2}–Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component’s dependence on the H{sub 2}–Rg geometry. These data are then used to evaluate the CI spectral lines for all types of Rg atoms ranging from He to Xe (Rn excluded). Evolution of the properties of CI spectra with growing polarizability/masses of the complexes studied is observed. Special attention is given to the heaviest, Kr and Xe based, scatterers. The influence of specific factors shaping the spectral lines (e.g., bound and metastable contribution, potential anisotropy) is discussed. Also the share of pressure broadened allowed rotational transitions in the overall spectral profile is taken into account and the extent to which it is separable from the pure CI contribution is discussed. We finish with a brief comparison between the obtained results and available experimental data.

  15. Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method

    Science.gov (United States)

    Thong, Nguyen Minh; Duong, Tran; Pham, Linh Thuy; Nam, Pham Cam

    2014-10-01

    Theoretical calculations have been performed to predict the antioxidant property of phenolic compounds extracted from Artocarpus altilis. The Osbnd H bond dissociation enthalpy (BDE), ionization energy (IE), and proton dissociation enthalpy (PDE) of the phenolic compounds have been computed. The ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method is able to provide reliable evaluation for the BDE(Osbnd H) in phenolic compounds. An important property of antioxidants is determined via the BDE(Osbnd H) of those compounds extracted from A. altilis. Based on the BDE(Osbnd H), compound 12 is considered as a potential antioxidant with the estimated BDE value of 77.3 kcal/mol in the gas phase.

  16. Discovery of a Novel Cationic Surfactant: Tributyltetradecyl-Phosphonium Chloride for Iron Ore Flotation: From Prediction to Experimental Verification

    Directory of Open Access Journals (Sweden)

    Pan Chen

    2017-12-01

    Full Text Available In this work, tributyltetradecyl-phosphonium chloride (TTPC, has been first introduced to be a novel and efficient cationic surfactant for cationic reverse flotation separation of quartz from magnetite. The first-principles density functional theory calculations, Zeta potential measurements and adsorption isotherm measurements consistently predict that TTPC may be a promising collector that is better than dodecyl triethyl ammonium chloride (DTAC, based on the facts that TTPC and DTAC both prefer to physically adsorb on the quartz surface owing to electrostatic force, but the active part (P+(C4H93 of TTPC takes much more positive charges than that (N+(CH33 of DTAC. The micro-flotation and Bench-scale flotation results further verify that TTPC presents a stronger collecting power and much better selectivity for iron ore reverse flotation in comparison to the conventional collector DTAC. Furthermore, the corresponding adsorption mechanism of TTPC on the quartz have also been investigated in detail. This work might show a good example to discover a potential candidate collector by analogy with a known excellent collector based on reasonable prediction.

  17. Generation and detection of the cyclohexadienyl radical in phosphonium ionic liquids.

    Science.gov (United States)

    Lauzon, J M; Arseneau, D J; Brodovitch, J C; Clyburne, J A C; Cormier, P; McCollum, B; Ghandi, K

    2008-10-21

    The formation of the cyclohexadienyl radical, C(6)H(6)Mu, in ionic and molecular solvents has been compared. This is the first time that a muoniated free radical is reported in an ionic liquid. In marked contrast to molecular liquids, free radical generation in ionic liquids is significantly enhanced. Comparison of the hyperfine interactions in the ionic liquid and in molecular solvents and with theoretical calculations, suggests significant and unforeseen solvent interaction with the cyclohexadienyl radical.

  18. Biodiversity of soil bacteria exposed to sub-lethal concentrations of phosphonium-based ionic liquids: Effects of toxicity and biodegradation

    DEFF Research Database (Denmark)

    Sydow, Mateusz; Owsianiak, Mikołaj; Framski, Grzegorz

    2018-01-01

    on the structure of microbial community present in an urban park soil in 100-day microcosm experiments. The biodiversity decreased in all samples (Shannon's index decreased from 1.75 down to 0.74 and OTU's number decreased from 1399 down to 965) with the largest decrease observed in the microcosms spiked with ILs...... ILs or their metabolites. Thus, the introduction of phosphonium-based ILs into soils at sub-lethal concentrations may result not only in a decrease in biodiversity due to toxic effects, but also in enrichment with ILs-degrading bacteria....

  19. Communication: Anomalous temperature dependence of the intermediate range order in phosphonium ionic liquids

    International Nuclear Information System (INIS)

    Hettige, Jeevapani J.; Kashyap, Hemant K.; Margulis, Claudio J.

    2014-01-01

    In a recent article by the Castner and Margulis groups [Faraday Discuss. 154, 133 (2012)], we described in detail the structure of the tetradecyltrihexylphosphonium bis(trifluoromethylsulfonyl)-amide ionic liquid as a function of temperature using X-ray scattering, and theoretical partitions of the computationally derived structure function. Interestingly, and as opposed to the case in most other ionic-liquids, the first sharp diffraction peak or prepeak appears to increase in intensity as temperature is increased. This phenomenon is counter intuitive as one would expect that intermediate range order fades as temperature increases. This Communication shows that a loss of hydrophobic tail organization at higher temperatures is counterbalanced by better organization of polar components giving rise to the increase in intensity of the prepeak

  20. Biodiversity of soil bacteria exposed to sub-lethal concentrations of phosphonium-based ionic liquids: Effects of toxicity and biodegradation.

    Science.gov (United States)

    Sydow, Mateusz; Owsianiak, Mikołaj; Framski, Grzegorz; Woźniak-Karczewska, Marta; Piotrowska-Cyplik, Agnieszka; Ławniczak, Łukasz; Szulc, Alicja; Zgoła-Grześkowiak, Agnieszka; Heipieper, Hermann J; Chrzanowski, Łukasz

    2018-01-01

    Little is known about the effect of ionic liquids (ILs) on the structure of soil microbial communities and resulting biodiversity. Therefore, we studied the influence of six trihexyl(tetradecyl)phosphonium ILs (with either bromide or various organic anions) at sublethal concentrations on the structure of microbial community present in an urban park soil in 100-day microcosm experiments. The biodiversity decreased in all samples (Shannon's index decreased from 1.75 down to 0.74 and OTU's number decreased from 1399 down to 965) with the largest decrease observed in the microcosms spiked with ILs where biodegradation extent was higher than 80%. (i.e. [P 66614 ][Br] and [P 66614 ][2,4,4]). Despite this general decrease in biodiversity, which can be explained by ecotoxic effect of the ILs, the microbial community in the microcosms was enriched with Gram-negative hydrocarbon-degrading genera e.g. Sphingomonas. It is hypothesized that, in addition to toxicity, the observed decrease in biodiversity and change in the microbial community structure may be explained by the primary biodegradation of the ILs or their metabolites by the mentioned genera, which outcompeted other microorganisms unable to degrade ILs or their metabolites. Thus, the introduction of phosphonium-based ILs into soils at sub-lethal concentrations may result not only in a decrease in biodiversity due to toxic effects, but also in enrichment with ILs-degrading bacteria. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. Phase Behaviour of 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid with Catalytic Deactivated Compounds and Water at Several Temperatures: Experiments and Theoretical Predictions

    Directory of Open Access Journals (Sweden)

    Ramalingam Anantharaj

    2011-01-01

    Full Text Available Density, surface tension and refractive index were determined for the binary mixture of catalytic deactivated compounds with 1-ethyl-3-methylimidazolium thiocyanate {[EMIM][SCN]} at temperature of (298.15 to 323.15 K. For all the compounds with ILs, the densities varied linearly in the entire mole fraction with increasing temperature. From the obtained data, the excess molar volume and deviation of surface tension and refractive index have been calculated. A strong interaction was found between similar (cation-thiophene or cation-pyrrole compounds. The interaction of IL with dissimilar compounds such as indoline and quinoline and other multiple ring compounds was found to strongly depend on the composition of IL at any temperatures. For the mixtures, the surface tension decreases in the order of: thiophene > quinoline > pyridine > indoline > pyrrole > water. In general from the excess volume studies, the IL-sulphur/nitrogen mixture has stronger interaction as compared to IL-IL, thiophene-thiophene or pyrrole-pyrrole interaction. The deviation of surface tension was found to be inversely proportional to deviation of refractive index. The quantum chemical based COSMO-RS was used to predict the non-ideal liquid phase activity coefficient for all mixtures. It indicated an inverse relation between activity coefficient and excess molar volumes.

  2. Theoretical investigation of the electronic and magnetic properties of TM (TM=Ti, V, and Cr)-doped w-BN compound

    Energy Technology Data Exchange (ETDEWEB)

    Jiménez, Gladys Casiano; López, César Ortega [Grupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Universidad de Córdoba, Montería (Colombia); Espitia R, Miguel J., E-mail: mespitiar@udistrital.edu.co [Grupo GEFEM, Universidad Distrital Francisco José de Caldas, Bogotá (Colombia)

    2016-03-15

    The electronic and magnetic properties of w-BN compound doped with Ti, V, and Cr atoms are calculated by means of the pseudopotential method, employed exactly as implemented in computational Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. A half-metallic behavior is predicted for the concentrations B{sub 0.9375}Ti{sub 0.0625}N, B{sub 0.9375}V{sub 0.0625}N, and B{sub 0.9375}Cr{sub 0.0625}N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 1.0, 2.0 and 3.0 µ{sub β} per supercell, respectively. The main contribution to the magnetic moment mainly comes from the transition metals Ti, V, and Cr, with partialmoments of 0.88 µ{sub β}, 1.75 µ{sub β}, and 2.65 µ{sub β}, respectively. These compounds are good candidates for potential applications in spintronic and as spin injectors. - Highlights: • The B{sub 0.9375}Ti{sub 0.0625}N, B{sub 0.9375}V{sub 0.0625}N, and B{sub 0.9375}Cr{sub 0.0625}N compounds has a magnetic properties. • The magnetic moment for compounds are 1.0, 2.0 and 3.0 µ{sub β} per supercell, respectively. • The magnetic moment mainly comes from the transition metals Ti, V, and Cr, with local moments of 0.88 µ{sub β}, 1.75 µ{sub β}, and 2.65 µ{sub β}, respectively. • The compounds have a half-metallic behavior.

  3. A new Schiff base compound N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran

    2011-10-15

    The Schiff base compound, N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone) (NDHA) is synthesized through the condensation of 2-hydroxylacetophenone and 2,2-dimethyl 1,3-amino propane in methanol at ambient temperature. The yellow crystalline precipitate is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP, PBEPBE and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the FTIR, (1)H NMR and (13)C NMR spectra of the compound. Time-dependent density functional theory (TDDFT) method is used to calculate the UV-visible spectrum of NDHA. Vibrational frequencies are determined experimentally and compared with those obtained theoretically. Vibrational assignments and analysis of the fundamental modes of the compound are also performed. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR and (13)C NMR chemical shifts calculated by all DFT methods are consistent with the experimental data. However, the NMR shielding tensors computed at the B3LYP/6-31+G(d,p) level of theory are in better agreement with experimental (1)H NMR and (13)C NMR spectra. The electronic absorption spectrum calculated at the B3LYP/6-31+G(d,p) level by using TD-DFT method is in accordance with the observed UV-visible spectrum of NDHA. In addition, some quantum descriptors of the molecule are calculated and conformational analysis is performed and the results were compared with the crystallographic data. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates

    Directory of Open Access Journals (Sweden)

    Francisco J. Romero Durán

    2014-09-01

    Full Text Available In a multi-target complex network, the links (Lij represent the interactions between the drug (di and the target (tj, characterized by different experimental measures (Ki, Km, IC50, etc. obtained in pharmacological assays under diverse boundary conditions (cj. In this work, we handle Shannon entropy measures for developing a model encompassing a multi-target network of neuroprotective/neurotoxic compounds reported in the CHEMBL database. The model predicts correctly >8300 experimental outcomes with Accuracy, Specificity, and Sensitivity above 80%–90% on training and external validation series. Indeed, the model can calculate different outcomes for >30 experimental measures in >400 different experimental protocolsin relation with >150 molecular and cellular targets on 11 different organisms (including human. Hereafter, we reported by the first time the synthesis, characterization, and experimental assays of a new series of chiral 1,2-rasagiline carbamate derivatives not reported in previous works. The experimental tests included: (1 assay in absence of neurotoxic agents; (2 in the presence of glutamate; and (3 in the presence of H2O2. Lastly, we used the new Assessing Links with Moving Averages (ALMA-entropy model to predict possible outcomes for the new compounds in a high number of pharmacological tests not carried out experimentally.

  5. Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study.

    Science.gov (United States)

    Zvereva, Elena E; Grimme, Stefan; Katsyuba, Sergey A; Ermolaev, Vadim V; Arkhipova, Daria A; Yan, Ning; Miluykov, Vasili A; Sinyashin, Oleg G; Aleksandrov, Alexey

    2014-10-14

    Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of these interactions, the binding energy of anions to the Pd6 cluster, taken as a minimal-size model of the NPs, increases from ∼6 to ∼27 kcal mol(-1) in the order [PF6](-)≈ [BF4](-) < [Tf2N](-) < [OTf](-) < [Br](-)≪ [TFA](-). In contrast, the binding energy for all types of the [Bu(t)3PR](+) cations slightly varies at about ∼22 kcal mol(-1) only moderately depending on the choice of the R moiety (n-pentyl, 2-hydroxyethyl, 2-methoxyethyl, 2-ethoxy-2-oxoethyl). As a result, the energies of interaction between a Pd6 cluster and various ion pairs, formed by the abovementioned counter-ions, follow the order found for the anions and vary from ∼24 to ∼47 kcal mol(-1). These values are smaller than the energy of addition of a Pd atom to a Pdn cluster (∼58 kcal mol(-1)), which suggests kinetic stabilization of the NPs in phosphonium-based ILs rather than thermodynamic stabilization. The results are qualitatively similar to the trends found earlier for interactions between palladium clusters and components of imidazolium-based ILs, in spite of much larger contributions of the London dispersion forces to the binding of the [Bu(t)3PR](+) cations to the cluster (up to 80%) relative to the case of 1-R-3-methylimidazolium cations (up to 40%).

  6. Experimental and theoretical investigations on Pd(II) host-guest compound: Deciphering the structural and electronic features of a potential bioactive complex

    Science.gov (United States)

    Sreejith, S. S.; Mohan, Nithya; Prathapachandra Kurup, M. R.

    2017-10-01

    A Pd(II) complex from N,N‧-bis(2-hydroxy-3-ethoxybenzylidene)butane-1,4-diamine salen-type ligand has been synthesized and characterised using single crystal XRD analysis, elemental analysis, IR and UV-Vis spectroscopic methods. Thermal profile of the compound is investigated using TG-DTG-DSC method. The quantification of intermolecular interactions and surface morphology has been done using Hirshfeld surface study mapped using various functions like dnorm, shape index and curvedness. ESP analysis is done to visualize the electrophilic and nucleophilic regions in the complex. Geometry optimization of the structure is done using DFT at B3LYP/def2-TZVP level of theory. Frontier orbital analysis reveals the kinetical stability and chemical inertness of the complex. A detailed charge distribution analysis is done using different analytical methods like Mulliken, Löwdin, NPA and AIM methods. Further bond order analysis and topological analysis are also done. Finally the bioactivity of the titled complex is checked using molecular docking method on both DNA and protein.

  7. Ionic conduction o phosphonium-based ionic liquids and their application in nanocrystalline solar cells; Conduccion ionica en liquidos ionicosbasados en fsfonios y sus aplicacion em celdas solares nanocristalinas

    Energy Technology Data Exchange (ETDEWEB)

    Ramirez, Rosa E.; Torres-Gonzalez, Luis; Sanchez, Eduardo M. [Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza NL (Mexico). Facultad de Ciencias Quimicas. Lab. de Investigacion del Vidrio], e-mail: info_labiv@yahoo.com

    2006-07-01

    Ionic liquids are molten salts formed by organic cations as imidazolium, ammonium, pyridinium, picolinium and phosphonium in combination with several inorganic and organic anions. A new systematic series of phosphonium iodides (PI's) with low melting points have been prepared and properly characterized. Ionic conductivity was determined by impedance spectroscopy on molten salts as well as electrolytic solutions prepared by a mixture of PI's with low vapor pressure solvents. The conductivity dependence vs solvent concentration was interpreted in terms of the Fuoss-Krauss ion association theory. The conductivity did increased dramatically when small quantities of iodine were added, this phenomenon is explained in terms of the Grotthus charge transfer mechanism. Finally, several nanocrystalline solar cells were assembled with electrolytic solutions performing an efficiency up to 5.9% under an illuminance of 27 000 lux. (author)

  8. Effect of Pressure on Valence and Structural Properties of YbFe2Ge2 Heavy Fermion Compound A Combined Inelastic X-ray Spectroscopy, X-ray Diffraction, and Theoretical Investigation

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Ravhi S.; Svane, Axel; Vaitheeswaran; #8741; , Ganapathy; Kanchana, Venkatakrishnan; Antonio, Daniel; Cornelius, Andrew L.; Bauer, Eric D.; Xiao, Yuming; Chow, Paul (Aarhus); (CIW); (Hyderabad - India); (IIT-India); (LANL); (UNLV)

    2016-06-03

    The crystal structure and the Yb valence of the YbFe2Ge2 heavy fermion compound was measured at room temperature and under high pressures using high-pressure powder X-ray diffraction and X-ray absorption spectroscopy via both partial fluorescence yield and resonant inelastic X-ray emission techniques. Furthermore, the measurements are complemented by first-principles density functional theoretical calculations using the self-interaction corrected local spin density approximation investigating in particular the magnetic structure and the Yb valence. While the ThCr2Si2-type tetragonal (I4/mmm) structure is stable up to 53 GPa, the X-ray emission results show an increase of the Yb valence from v = 2.72(2) at ambient pressure to v = 2.93(3) at ~9 GPa, where at low temperature a pressure-induced quantum critical state was reported.

  9. Low Temperature Densities from (218 to 364) K and up to 50 MPa in Pressure and Surface Tension for Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide and Dicyanamide and 1-Hexyl-3-methylimidazolium Hexafluorophosphate

    Czech Academy of Sciences Publication Activity Database

    Klomfar, Jaroslav; Součková, Monika; Pátek, Jaroslav

    2014-01-01

    Roč. 59, July (2014), s. 2263-2274 ISSN 0021-9568 R&D Projects: GA ČR GA13-00145S; GA ČR GA101/09/0010 Institutional support: RVO:61388998 Keywords : trihexyl(tetradecyl)phosphonium cation * 1-hexyl-3-methylimidazolium hexafluorophosphate * bis(trifluoromethylsulfonyl)imide anion * dicyanamide anion * experimental pvT data * surface tension * internal pressure Subject RIV: BJ - Thermodynamics Impact factor: 2.037, year: 2014

  10. Role of A-site Ca and B-site Zr substitution in BaTiO3 lead-free compounds: Combined experimental and first principles density functional theoretical studies

    Science.gov (United States)

    Keswani, Bhavna C.; Saraf, Deepashri; Patil, S. I.; Kshirsagar, Anjali; James, A. R.; Kolekar, Y. D.; Ramana, C. V.

    2018-05-01

    We report on the combined experimental and theoretical simulation results of lead-free ferroelectrics, Ba(1-x)CaxTiO3 (x = 0.0-0.3) and BaTi(1-y)ZryO3 (y = 0.0-0.2), synthesized by standard solid state reaction method. First principles density functional calculations are used to investigate the electronic structure, dynamical charges, and spontaneous polarization of these compounds. In addition, the structural, ferroelectric, piezoelectric, and dielectric properties are studied using extensive experiments. The X-ray diffraction and temperature dependent Raman spectroscopy studies indicate that the calcium (Ca) substituted compositions exhibit a single phase crystal structure, while zirconium (Zr) substituted compositions are biphasic. The scanning electron micrographs reveal the uniform and highly dense microstructure. The presence of polarization-electric field and strain-electric field hysteresis loops confirms the ferroelectric and piezoelectric nature of all the compositions. Our results demonstrate higher values for polarization, percentage strain, piezoelectric coefficients, and electrostrictive coefficient compared to those existing in the literature. For smaller substitutions of Ca and Zr in BaTiO3, a direct piezoelectric coefficient (d33) is enhanced, while the highest d33 value (˜300 pC/N) is observed for BaTi0.96Zr0.04O3 due to the biphasic ferroelectric behavior. Calculation of Born effective charges indicates that doping with Ca or Zr increases the dynamical charges on Ti as well as on O and decreases the dynamical charge on Ba. An increase in the dynamical charges on Ti and O is ascribed to the increase in covalency of Ti-O bond that reduces the polarizability of the crystal. A broader range of temperatures is demonstrated to realize the stable phase in the Ca substituted compounds. The results indicate enhancement in the temperature range of applicability of these compounds for device applications. The combined theoretical and experimental study is

  11. Analysis of quaternary ammonium and phosphonium ionic liquids by reversed-phase high-performance liquid chromatography with charged aerosol detection and unified calibration.

    Science.gov (United States)

    Stojanovic, Anja; Lämmerhofer, Michael; Kogelnig, Daniel; Schiesel, Simone; Sturm, Martin; Galanski, Markus; Krachler, Regina; Keppler, Bernhard K; Lindner, Wolfgang

    2008-10-31

    Several hydrophobic ionic liquids (ILs) based on long-chain aliphatic ammonium- and phosphonium cations and selected aromatic anions were analyzed by reversed-phase high-performance liquid chromatography (RP-HPLC) employing trifluoroacetic acid as ion-pairing additive to the acetonitrile-containing mobile phase and adopting a step-gradient elution mode. The coupling of charged aerosol detection (CAD) for the non-chromophoric aliphatic cations with diode array detection (DAD) for the aromatic anions allowed their simultaneous analysis in a set of new ILs derived from either tricaprylmethylammonium chloride (Aliquat 336) and trihexyltetradecylphosphonium chloride as precursors. Aliquat 336 is a mix of ammonium cations with distinct aliphatic chain lengths. In the course of the studies it turned out that CAD generates an identical detection response for all the distinct aliphatic cations. Due to lack of single component standards of the individual Aliquat 336 cation species, a unified calibration function was established for the quantitative analysis of the quaternary ammonium cations of the ILs. The developed method was validated according to ICH guidelines, which confirmed the validity of the unified calibration. The application of the method revealed molar ratios of cation to anion close to 1 indicating a quantitative exchange of the chloride ions of the precursors by the various aromatic anions in the course of the synthesis of new ILs. Anomalies of CAD observed for the detection of some aromatic anions (thiosalicylate and benzoate) are discussed.

  12. Diazo compounds in the chemistry of fullerenes

    International Nuclear Information System (INIS)

    Tuktarov, Airat R; Dzhemilev, Usein M

    2010-01-01

    Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

  13. Diazo compounds in the chemistry of fullerenes

    Science.gov (United States)

    Tuktarov, Airat R.; Dzhemilev, Usein M.

    2010-09-01

    Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

  14. Diazo compounds in the chemistry of fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Tuktarov, Airat R; Dzhemilev, Usein M [Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, Ufa (Russian Federation)

    2010-09-14

    Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

  15. Radiosensitization of high-Z compounds by medium-energy 160 kV vs. high-energy 6 MV X-rays for radiation therapy: Theoretical, in vitro and in vivo studies of platinum compounds activating glioma F98 cancer cells

    Science.gov (United States)

    Lim, S.; Pradhan, A.; Nahar, S.; Montenegro, M.; Barth, R.; Nakkula, R.; Turro, C.

    2013-03-01

    Energy dependence of X-ray irradiation of high-Z compounds for enhanced radiosensitization is explored thoeretically and via in vitro and in vivo experiments. The cell killing ability of medium-energy X-rays from 160 kV source are found to be more effective than 6 MV X-rays in activating high-Z contrast agents. Results are presented for a newly synthesized Pt compound, Pyridine Terpyridine Pt(II) Nitrate ([Pt(typ)(py)]) and carboplatin in treating F98 rat glioma. In-vitro results show considerable reduction in cell viability for radiosensitized cells irradiated with a 160 kV irradiator. Cells treated with 6 MV LINAC radiation find little variation with radiation dose. Maximum dose enhancement factors (DEFs) and minimum cancer cell survival fractions correspond to 50-200 keV range, and fall rapidly at higher energies. Theoretical calculations of photoelectric absorption vis-a-vis total scattering demonstrates this energy dependence. However, in vivo studies of rats treated with [Pt(tpy)(py)] had a severe negative neurotoxic response, confirmed by histopathological analysis. But subsequent in vivo studies using carboplatin showed very positive results in the treatment of F98 glioma bearing rats and potential clinical radiation therapy.

  16. Theoretical Issues

    Energy Technology Data Exchange (ETDEWEB)

    Marc Vanderhaeghen

    2007-04-01

    The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

  17. Theoretical physics

    CERN Document Server

    Joos, Georg

    1986-01-01

    Among the finest, most comprehensive treatments of theoretical physics ever written, this classic volume comprises a superb introduction to the main branches of the discipline and offers solid grounding for further research in a variety of fields. Students will find no better one-volume coverage of so many essential topics; moreover, since its first publication, the book has been substantially revised and updated with additional material on Bessel functions, spherical harmonics, superconductivity, elastomers, and other subjects.The first four chapters review mathematical topics needed by theo

  18. Theoretical physics

    International Nuclear Information System (INIS)

    Laval, G.

    1988-01-01

    The 1988 progress report of the theoretical Physics Center (Ecole Polytechnique, France), is presented. The research activities are carried out in the fields of the supersymmetry theory, the dynamic systems theory, the statistical mechanics, the plasma physics and the random media. Substantial improvements are obtained on dynamical system investigations. In the field theory, the definition of the Gross-Neveu model is achieved. However the construction of the non-abelian gauge theories and the conformal theories are the main research activities. Concerning Astrophysics, a three-dimensional gravitational code is obtained. The activities of each team, and the list of the published papers, congress communications and thesis are given [fr

  19. Theoretical physics

    International Nuclear Information System (INIS)

    Anon.

    1980-01-01

    The nuclear theory program deals with the properties of nuclei and with the reactions and interactions between nuclei and a variety of projectiles. The main areas of concentration are: heavy-ion direct reactions at nonrelativistic energies; nuclear shell theory and nuclear structure; nuclear matter and nuclear forces;intermediate-energy physics and pion-nucleus interactions; and high-energy collisions of heavy ions. Recent progress and plans for future work in these five main areas of concentration and a summary of other theoretical studies currently in progress or recently completed are presented

  20. Basic investigations on the performance of a normoxic polymer gel with tetrakis-hydroxy-methyl-phosphonium chloride as an oxygen scavenger: Reproducibility, accuracy, stability, and dose rate dependence

    International Nuclear Information System (INIS)

    Bayreder, Christian; Georg, Dietmar; Moser, Ewald; Berg, Andreas

    2006-01-01

    Magnetic resonance (MR)-based polymer gel dosimetry using normoxic polymer gels, represents a new dosimetric method specially suited for high-resolution three-dimensional dosimetric problems. The aim of this study was to investigate the dose response with regard to stability, accuracy, reproducibility, and the dose rate dependence. Tetrakis-hydroxy-methyl-phosphonium chloride (THPC) is used as an oxygen scavenger, and methacrylic acid as a monomer. Accuracy, reproducibility, and dose resolution were determined for MR protocols at low spatial resolution (typical for clinical scanners), medium, and microimaging-resolution protocols at three different dose levels. The dose-response stability and preirradiation-induced variations in R2, related to the time interval between preparation and irradiation of the polymer gel, were investigated. Also postirradiation stability of the polymer gel was considered. These experiments were performed using a 60 Co beam (E=1.2 MV) in a water phantom. Moreover, we investigated the dose rate dependence in the low, medium, and saturation dose region of the normoxic polymer gel using a linear accelerator at photon energy of 25 MV. MR scanning was performed on a 3 T whole body scanner (MEDSPEC 30/80, BRUKER BIOSPIN, Ettlingen, Germany) using several coils and different gradient systems adapted to the acquired spatial resolution investigated. For T2-parameter selective imaging and determination of the relaxation rate R2=1/T2, a multiple spin echo sequence with 20 equidistant echoes was used. With regard to preirradiation induced variations R2 increases significantly with the increasing time interval between the polymer gel preparation and irradiation. Only a slight increase in R2 can be observed for varying the postirradiation-time solely. The dose reproducibility at voxel volumes of about 1.4x1.4x2 mm 3 is better than 2%. The accuracy strongly depends on the calibration curve. THPC represents a very effective oxygen scavenger in

  1. Theoretical Mathematics

    Science.gov (United States)

    Stöltzner, Michael

    Answering to the double-faced influence of string theory on mathematical practice and rigour, the mathematical physicists Arthur Jaffe and Frank Quinn have contemplated the idea that there exists a `theoretical' mathematics (alongside `theoretical' physics) whose basic structures and results still require independent corroboration by mathematical proof. In this paper, I shall take the Jaffe-Quinn debate mainly as a problem of mathematical ontology and analyse it against the backdrop of two philosophical views that are appreciative towards informal mathematical development and conjectural results: Lakatos's methodology of proofs and refutations and John von Neumann's opportunistic reading of Hilbert's axiomatic method. The comparison of both approaches shows that mitigating Lakatos's falsificationism makes his insights about mathematical quasi-ontology more relevant to 20th century mathematics in which new structures are introduced by axiomatisation and not necessarily motivated by informal ancestors. The final section discusses the consequences of string theorists' claim to finality for the theory's mathematical make-up. I argue that ontological reductionism as advocated by particle physicists and the quest for mathematically deeper axioms do not necessarily lead to identical results.

  2. Deoxygenative gem-difluoroolefination of carbonyl compounds with (chlorodifluoromethyltrimethylsilane and triphenylphosphine

    Directory of Open Access Journals (Sweden)

    Fei Wang

    2014-02-01

    Full Text Available Background: 1,1-Difluoroalkenes cannot only be used as valuable precursors for organic synthesis, but also act as bioisosteres for enzyme inhibitors. Among various methods for their preparation, the carbonyl olefination with difluoromethylene phosphonium ylide represents one of the most straightforward methods.Results: The combination of (chlorodifluoromethyltrimethylsilane (TMSCF2Cl and triphenylphosphine (PPh3 can be used for the synthesis of gem-difluoroolefins from carbonyl compounds. Comparative experiments demonstrate that TMSCF2Cl is superior to (bromodifluoromethyltrimethylsilane (TMSCF2Br and (trifluoromethyltrimethylsilane (TMSCF3 in this reaction.Conclusion: Similar to many other Wittig-type gem-difluoroolefination reactions in the presence of PPh3, the reaction of TMSCF2Cl with aldehydes and activated ketones is effective.

  3. Theoretical Physics 1. Theoretical Mechanics

    International Nuclear Information System (INIS)

    Dreizler, Reiner M.; Luedde, Cora S.

    2010-01-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

  4. Theoretical Physics 1. Theoretical Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Dreizler, Reiner M.; Luedde, Cora S. [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik

    2010-07-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

  5. Fourth symposium on macrocyclic compounds

    International Nuclear Information System (INIS)

    Christensen, J.J.; Izatt, R.M.

    1980-01-01

    Both theoretical and experimental aspects of the properties and behavior of synthetic and naturally occurring macrocyclic compounds are covered in this symposium. This document contains abstracts of the papers

  6. Theoretical Mechanics Theoretical Physics 1

    CERN Document Server

    Dreizler, Reiner M

    2011-01-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. - A collection of 74 problems with detailed step-by-step guidance towards the solutions. - A col...

  7. Evaluation of thermal properties of nanocomposites based on Ecobras matrix and vermiculite modified with alkyl phosphonium salt; Avaliacao das propriedades termicas dos nanocompositos de Ecobras e vermiculita modificada com sal alquil fosfonio

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Marcelo F.L. de; Leite, Marcia C.A.M., E-mail: marceloilha@gmail.com [Universidade do Estado do Rio de Janeiro (UERJ), Rio de Janeiro, RJ (Brazil); Braga, Fernanda C.F.; Oliveira, Marcia G. [Instituto Nacional de Tecnologia (INT), Rio de Janeiro, RJ (Brazil)

    2015-07-01

    The use of biodegradable polymers for producing nanocomposites with mineral fillers fetch the production of new materials with low cost and reduced environmental impact, combined with improvements in the mechanical and thermal properties. Nanocomposites based on Ecobras and vermiculite (VMT) modified with hexadecyl tributyl phosphonium bromide (Ph-VMT) were prepared by melt intercalation. The intercalation of Ph-VMT in Ecobras was characterized by X-ray diffraction (XRD). The thermal properties of Ecobras and their compositions were characterized by differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA). The addition of VMT and Ph- VMT in Ecobras increases the crystallization temperature (Tc) and crystalline melting (Tm), as observed by DSC analysis. The result of the thermogravimetric analysis showed that the addition of Ph-VMT in Ecobras improved thermal stability of the nanocomposite. (author)

  8. Thermally-responsive, nonflammable phosphonium ionic liquid electrolytes for lithium metal batteries: operating at 100 degrees celsius† †Electronic supplementary information (ESI) available: Detailed ionic liquids synthesis, characterization, conductivity, cyclic voltammetry, battery cycling and those of other compositions; SEM images; energy density calculation. See DOI: 10.1039/c5sc01518a Click here for additional data file.

    Science.gov (United States)

    Lin, X.; Kavian, R.; Lu, Y.; Hu, Q.; Shao-Horn, Y.

    2015-01-01

    Rechargeable batteries such as Li ion/Li metal batteries are widely used in the electronics market but the chemical instability of the electrolyte limits their use in more demanding environmental conditions such as in automotive, oil exploration, or mining applications. In this study, a series of alkyl phosphonium ionic liquid electrolyte are described with high thermal stability and solubility for LiTFSI. A lithium metal battery (LMB) containing a tailored phosphonium ionic liquid/LiTFSI electrolyte operates at 100 °C with good specific capacities and cycling stability. Substantial capacity is maintained during 70 cycles or 30 days. Instant on-off battery operation is realized via the significant temperature dependence of the electrolyte material, demonstrating the robustness and potential for use at high temperature. PMID:28757963

  9. An experimental and theoretical study of reaction mechanisms between nitriles and hydroxylamine.

    Science.gov (United States)

    Vörös, Attila; Mucsi, Zoltán; Baán, Zoltán; Timári, Géza; Hermecz, István; Mizsey, Péter; Finta, Zoltán

    2014-10-28

    The industrially relevant reaction between nitriles and hydroxylamine yielding amidoximes was studied in different molecular solvents and in ionic liquids. In industry, this procedure is carried out on the ton scale in alcohol solutions and the above transformation produces a significant amount of unexpected amide by-product, depending on the nature of the nitrile, which can cause further analytical and purification issues. Although there were earlier attempts to propose mechanisms for this transformation, the real reaction pathway is still under discussion. A new detailed reaction mechanistic explanation, based on theoretical and experimental proof, is given to augment the former mechanisms, which allowed us to find a more efficient, side-product free procedure. Interpreting the theoretical results obtained, it was shown that the application of specific imidazolium, phosphonium and quaternary ammonium based ionic liquids could decrease simultaneously the reaction time while eliminating the amide side-product, leading to the targeted product selectively. This robust and economic procedure now affords a fast, selective amide free synthesis of amidoximes.

  10. Rare oxidation states of group V metal compounds generated by radiolysis in non aqueous solvents: experimental and theoretical study. Attempts for synthesis of heterometallic complexes containing niobium and uranium or thorium

    International Nuclear Information System (INIS)

    Le Motais, B.

    1986-02-01

    Mononuclear and binuclear complexes of group V trivalent metals (V, Nb, Ta), coordinated with γ-picolin molecules and chlorine atoms, have been oxidized or reduced, respectively by the radical-ions CH 2 Cl 2 + or CH 3 CN - radiolytically generated in free-oxygen dichloromethane or acetonitrile. The mechanism of these reactions have been established from kinetic, spectroscopic data and in some cases, from EPR measurements and theoretical SWXα calculations. Some preliminary results about the reaction occurring between Cp 2 Nb-(CO)H and Cp 2 'M(CH 3 ) 2 (M=U or Th) (Cp = eta 5 - C 5 H 5 ; Cp = eta 5 - (C 5 (CH 3 ) 5 ) are also reported [fr

  11. Organolanthanoid compounds

    International Nuclear Information System (INIS)

    Schumann, H.

    1984-01-01

    Up to little more than a decade ago organolanthanoid compounds were still a curiosity. Apart from the description of an isolated number of cyclopentadienyl and indenyl derivatives, very few significant contributions had been made to this interesting sector of organometallic chemistry. However, subsequent systematic studies using modern preparative and analytical techniques, together with X-ray single crystal structure determinations, enabled the isolation and characterization of a large number of very interesting homoleptic and heteroleptic compounds in which the lanthanoid is bound to hydrogen, to substituted or unsubstituted cyclopentadienyl groups, to allyl or alkynyl groups, or even to phosphorus ylides, trimethylsilyl, and carbonylmetal groups. These compounds, which are all extremely sensitive to oxygen and water, open up new possibilities in the field of catalysis and have great potential in organic synthesis - as recent studies with pentamethylcyclopentadienyl derivatives, organolanthanoid(II) compounds, and hexamethyllanthanoid complexes have already shown. (orig.) [de

  12. A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4]octane

    Directory of Open Access Journals (Sweden)

    Guozheng Zhao

    2013-01-01

    Full Text Available The B3LYP/6-31G (d density functional theory (DFT method was used to study molecular geometry, electronic structure, infrared spectrum (IR and thermodynamic properties. Heat of formation (HOF and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.1(2,4]octane (TTTO was investigated by calculating bond dissociation energy (BDE at the unrestricted B3LYP/6-31G(d level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM methods belongs to P2(1/C space group, with cell parameters a = 8.239 Å, b = 8.079 Å, c = 16.860 Å, Z = 4 and r = 1.922 g cm-3. Both detonation velocity of 9.79 km s-1 and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC.

  13. Activity coefficients at infinite dilution of organic solutes in the ionic liquid trihexyl(tetradecyl)phosphonium tetrafluoroborate using gas-liquid chromatography at T = (313.15, 333.15, 353.15, and 373.15) K

    International Nuclear Information System (INIS)

    Tumba, Kaniki; Reddy, Prashant; Naidoo, Paramespri; Ramjugernath, Deresh

    2011-01-01

    Research highlights: → Activity coefficients at infinite dilution in the ionic liquid [3C 6 C 14 P][BF 4 ]. → Twenty-seven solutes investigated at T = (313.15, 333.15, 353.15, and 373.15) K. → [3C 6 C 14 P][BF 4 ] shows promise for the separation of aromatic and alcohol mixtures. - Abstract: Activity coefficients at infinite dilution have been measured by gas-liquid chromatography for 27 organic solutes (n-alkanes, 1-alkenes, 1-alkynes, cycloalkanes, aromatics, alcohols, and ketones) in the ionic liquid trihexyl(tetradecyl)phosphonium tetrafluoroborate [3C 6 C 14 P][BF 4 ]. The measurements were carried out at four different temperatures viz.T = (313.15, 333.15, 353.15, and 373.15) K. From the experimental data, partial molar excess enthalpy values at infinite dilution were calculated for the experimental temperature range. The selectivity values for the separation of n-hexane/benzene, cyclohexane/benzene, and methanol/benzene mixtures were determined from the experimental infinite dilution activity coefficient values. These values were compared to those available in the literature for other ionic liquids and commercial solvents, so as to assess the feasibility of employing [3C 6 C 14 P][BF 4 ] in solvent-enhanced industrial separations.

  14. Multipurpose Compound

    Science.gov (United States)

    1983-01-01

    Specially formulated derivatives of an unusual basic compound known as Alcide may be the answer to effective treatment and prevention of the disease bovine mastitis, a bacterial inflammation of a cow's mammary gland that results in loss of milk production and in extreme cases, death. Manufactured by Alcide Corporation the Alcide compound has killed all tested bacteria, virus and fungi, shortly after contact, with minimal toxic effects on humans or animals. Alcide Corporation credits the existence of the mastitis treatment/prevention products to assistance provided the company by NERAC, Inc.

  15. Polymer compound

    NARCIS (Netherlands)

    1995-01-01

    A Polymer compound comprising a polymer (a) that contains cyclic imidesgroups and a polymer (b) that contains monomer groups with a 2,4-diamino-1,3,5-triazine side group. According to the formula (see formula) whereby themole percentage ratio of the cyclic imides groups in the polymer compoundwith

  16. Mesoionic Compounds

    Indian Academy of Sciences (India)

    Organic Chemistry. Kamatak University,. Dharwad. Her research interests are synthesis, reactions and synthetic utility of sydnones. She is currently working on electrochemical and insecticidal/antifungal activities for some of these compounds. Keywords. Aromaticity, mesoionic hetero- cycles, sydnones, tandem re- actions.

  17. Compound odontoma

    Directory of Open Access Journals (Sweden)

    Monica Yadav

    2012-01-01

    Full Text Available Odontomas have been extensively reported in the dental literature, and the term refers to tumors of odontogenic origin. Though the exact etiology is still unknown, the postulated causes include: local trauma, infection, inheritance and genetic mutation. The majority of the lesions are asymptomatic; however, may be accompanied with pain and swelling as secondary complaints in some cases. Here, we report a case of a compound odontome in a 14 year old patient.

  18. 2. Intermetallic compounds with lanthanides

    International Nuclear Information System (INIS)

    Elemans, J.B.A.A.

    1975-01-01

    Theoretical considerations are given concerning the structures of intermetallic compounds of the lanthanides and thorium (R) on the one hand, and with Fe, Co or Ni (M) on the other. They all derive from the parent composition RM 5 with the CaCu 5 hexagonal structure. This consists of alternate layers in which the M atoms are distinguished as M 1 and M 2 . The other compounds whose structures are studied are obtained by systematic replacement of R by M, or vice versa. In the first type, every third R is replaced by two M's yielding R 2 M 17 compounds. The substitution may be truly random or structured in two ways: so that either the hexagonal structure is maintained or that it is converted into a rhombihedral one. In the second type, one M (in a M 1 position) out of every five is replaced by one R, giving rise to RM 2 compounds which form Laves phases. In the third type, the M 1 's are replaced by R's, resulting in compounds RM 3 . In the fourth type, every third M is replaced by R, yielding R 2 M 7 compounds. With M = Co and R a light lanthanide, the compounds are ferromagnets; with R yttrium, thorium, or a heavy lanthanide, they are ferrimagnets. The preparation of the compounds in an arc-melting apparatus under an Ar-atmosphere followed by annealing is described

  19. Theoretical study of hydrogen-bridged beryllium compounds

    International Nuclear Information System (INIS)

    Hashimoto, Kenro; Osamura, Yoshihiro; Iwata, Suehiro

    1986-01-01

    Ab initio closed-shell SCF method, combined with the energy gradient technique, was applied to study the molecular structures and the stability of (i) beryllium dihydride and its polymers (BeH 2 ) n (n = 1 to 5), and of (ii) monosubstituted beryllium hydrides HBeX (X = BH 2 , CH 3 , NH 2 , OH, F and Cl). Basis set dependence on the geometries and the force constants of BeH 2 and (BeH 2 ) 2 was carefully examined. The minimal basis set gives us a qualitative picture for chemical bonding of beryllium, though at least the split-valence type basis set is needed to obtain quantitative results. The effect of the electron correlation on the dimerization energy of BeH 2 was studied with SDCI and MP3 methods and was not so important as on the dimerization energy of Be atom. The dimer formation of BeH 2 results from the strong orbital interaction between a σ orbital (HOMO) of one of BeH 2 and a vacant 2p π orbital (LUMO) of the other. The energy gain from (BeH 2 ) n to (BeH 2 ) n+1 was almost constant for n = 2, 3, and 4 (about 120 kJ/mol) and it is larger than that from BeH 2 to (BeH 2 ) 2 (about 80 kJ/mol). This result means that in the chemical bonding of Be atom the sp 3 hybridization is more favorable than the sp 2 hybridization, and the sp 2 is more than the sp hybridization. With STO-3G and 3 - 21G basis sets the molecular structures of a series of monosubstituted beryllium hydrides and their dimers were determined, and the vibrational frequencies were evaluated for them. Bond lengths between a Be atom and a neighboring atom become shorter as the electronegativity of the neighboring atom increases. In particular, the bonding with oxygen is found to be very strong. These hydrides tends to dimerize, and the dimerization energy is about 60 ∼ 100 kJ/mol, when the bridged atoms are hydrogen atoms, irrespective of the terminal substituents. (author)

  20. Magnesium compounds

    Science.gov (United States)

    Kramer, D.A.

    2007-01-01

    Seawater and natural brines accounted for about 52 percent of U.S. magnesium compounds production in 2006. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties from well brines in Michigan. Caustic-calcined magnesia was recovered from sea-water by Premier Chemicals in Florida; from well brines in Michigan by Martin Marietta and Rohm and Haas; and from magnesite in Nevada by Premier Chemicals. Intrepid Potash-Wendover and Great Salt Lake Minerals recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from brucite by Applied Chemical Magnesias in Texas, from seawater by SPI Pharma in Delaware and Premier Chemicals in Florida, and by Martin Marietta and Rohm and Haas from their operations mentioned above. About 59 percent of the magnesium compounds consumed in the United States was used for refractories that are used mainly to line steelmaking furnaces. The remaining 41 percent was consumed in agricultural, chemical, construction, environmental and industrial applications.

  1. Theoretical solid state physics

    International Nuclear Information System (INIS)

    Anon.

    1977-01-01

    Research activities at ORNL in theoretical solid state physics are described. Topics covered include: surface studies; particle-solid interactions; electronic and magnetic properties; and lattice dynamics

  2. Compound odontoma

    Directory of Open Access Journals (Sweden)

    José Marcelo Vargas Pinto

    2008-01-01

    Full Text Available Odontomas are the most common types of odontogenic tumors, as they are considered more as a developmental anomaly (hamartoma than as a true neoplasia. The aim of the present study is to describe a clinical case of compound odontoma, analyzing its most commonsigns, its region of location, the decade of life and patient’s gender, disorders that may occur as well as the treatment proposed. In order to attain this objective, the method was description of the present clinical case and bibliographic revision, arriving at the result that the treatment for this type of lesion invariably is surgical removal (enucleation and curettage and the prognosis is excellent. The surgical result was followed up in the post-operative period by radiographic exam, and it was possible to conclude that there was complete cicatrization and tissue repair.

  3. Magnesium compounds

    Science.gov (United States)

    Kramer, D.A.

    2012-01-01

    Seawater and natural brines accounted for about 57 percent of magnesium compounds produced in the United States in 2011. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties LLC from well brines in Michigan. Caustic-calcined magnesia was recovered from seawater by Premier Magnesia LLC in Florida, from well brines in Michigan by Martin Marietta and from magnesite in Nevada by Premier Magnesia. Intrepid Potash Wendover LLC and Great Salt Lake Minerals Corp. recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from seawater by SPI Pharma Inc. in Delaware and Premier Magnesia in Florida, and by Martin Marietta from its brine operation in Michigan.

  4. Theoretical Physics Division

    International Nuclear Information System (INIS)

    This report is a survey of the studies done in the Theoretical Physics Division of the Nuclear Physics Institute; the subjects studied in theoretical nuclear physics were the few-nucleon problem, nuclear structure, nuclear reactions, weak interactions, intermediate energy and high energy physics. In this last field, the subjects studied were field theory, group theory, symmetry and strong interactions [fr

  5. Theoretical Semi-Empirical AM1 studies of Schiff Bases

    International Nuclear Information System (INIS)

    Arora, K.; Burman, K.

    2005-01-01

    The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)

  6. Theoretical nuclear physics

    CERN Document Server

    Blatt, John M

    1979-01-01

    A classic work by two leading physicists and scientific educators endures as an uncommonly clear and cogent investigation and correlation of key aspects of theoretical nuclear physics. It is probably the most widely adopted book on the subject. The authors approach the subject as ""the theoretical concepts, methods, and considerations which have been devised in order to interpret the experimental material and to advance our ability to predict and control nuclear phenomena.""The present volume does not pretend to cover all aspects of theoretical nuclear physics. Its coverage is restricted to

  7. Theoretical Computer Science

    DEFF Research Database (Denmark)

    2002-01-01

    The proceedings contains 8 papers from the Conference on Theoretical Computer Science. Topics discussed include: query by committee, linear separation and random walks; hardness results for neural network approximation problems; a geometric approach to leveraging weak learners; mind change...

  8. Summary on Theoretical Aspects

    CERN Document Server

    Soffer, Jacques

    2010-01-01

    During the five days of this conference a very dense scientific program has enlighted our research fields, with the presentation of large number of interesting lectures. I will try to summarize the theoretical aspects of some of these new results.

  9. Theoretical physics division

    International Nuclear Information System (INIS)

    Anon.

    The studies in 1977 are reviewed. In theoretical nuclear physics: nuclear structure, nuclear reactions, intermediate energy physics; in elementary particle physics: field theory, strong interactions dynamics, nucleon-nucleon interactions, new particles, current algebra, symmetries and quarks are studied [fr

  10. Theoretical physics division

    International Nuclear Information System (INIS)

    Anon.

    1980-01-01

    Research activities of the theoretical physics division for 1979 are described. Short summaries are given of specific research work in the following fields: nuclear structure, nuclear reactions, intermediate energy physics, elementary particles [fr

  11. A Theoretical Approach

    African Journals Online (AJOL)

    NICO

    L-rhamnose and L-fucose: A Theoretical Approach ... L-ramnose and L-fucose, by means of the Monte Carlo conformational search method. The energy of the conformers ..... which indicates an increased probability for the occurrence of.

  12. Isotopically modified compounds

    International Nuclear Information System (INIS)

    Kuruc, J.

    2009-01-01

    In this chapter the nomenclature of isotopically modified compounds in Slovak language is described. This chapter consists of following parts: (1) Isotopically substituted compounds; (2) Specifically isotopically labelled compounds; (3) Selectively isotopically labelled compounds; (4) Non-selectively isotopically labelled compounds; (5) Isotopically deficient compounds.

  13. Towards A Theoretical Biology: Reminiscences

    Indian Academy of Sciences (India)

    engaged in since the start of my career at the University of Chicago. Theoretical biology was ... research on theoretical problems in biology. Waddington, an ... aimed at stimulating the development of such a theoretical biology. The role the ...

  14. Rubber compounding and processing

    CSIR Research Space (South Africa)

    John, MJ

    2014-06-01

    Full Text Available This chapter presents an overview on the compounding and processing techniques of natural rubber compounds. The introductory portion deals with different types of rubbers and principles of rubber compounding. The primary and secondary fillers used...

  15. Sibutramine characterization and solubility, a theoretical study

    Science.gov (United States)

    Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

    2013-04-01

    Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

  16. Compendium of theoretical physics

    CERN Document Server

    Wachter, Armin

    2006-01-01

    Mechanics, Electrodynamics, Quantum Mechanics, and Statistical Mechanics and Thermodynamics comprise the canonical undergraduate curriculum of theoretical physics. In Compendium of Theoretical Physics, Armin Wachter and Henning Hoeber offer a concise, rigorous and structured overview that will be invaluable for students preparing for their qualifying examinations, readers needing a supplement to standard textbooks, and research or industrial physicists seeking a bridge between extensive textbooks and formula books. The authors take an axiomatic-deductive approach to each topic, starting the discussion of each theory with its fundamental equations. By subsequently deriving the various physical relationships and laws in logical rather than chronological order, and by using a consistent presentation and notation throughout, they emphasize the connections between the individual theories. The reader’s understanding is then reinforced with exercises, solutions and topic summaries. Unique Features: Every topic is ...

  17. Concluding theoretical remarks

    International Nuclear Information System (INIS)

    Ellis, J.

    1986-01-01

    My task in this talk is to review the happenings of this workshop from a theoretical perspective, and to emphasize lines for possible future research. My remarks are organized into a theoretical overview of the what, why, (mainly the hierarchy problem) how, (supersymmetry must be broken: softly or spontaneously, and if the latter, by means of a new U tilde(1) gauge group or through the chiral superfields) when (how heavy are supersymmetric partner particles in different types of theories) and where (can one find evidence for) supersymmetry. In the last part are discussed various ongoing and future searches for photinos γ tilde, gravitinos G tilde, the U vector boson, shiggses H tilde, squarks q tilde and sleptons l tilde, gluinos g tilde, winos W tilde and other gauginos, as well as hunts for indirect effects of supersymmetry, such as for example in baryon decay. Finally there is a little message of encouragement to our experimental colleagues, based on historical precedent. (orig.)

  18. Theoretical atomic physics

    CERN Document Server

    Friedrich, Harald

    2017-01-01

    This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

  19. Silicene: Recent theoretical advances

    KAUST Repository

    Lew Yan Voon, L. C.; Zhu, Jiajie; Schwingenschlö gl, Udo

    2016-01-01

    Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

  20. Silicene: Recent theoretical advances

    KAUST Repository

    Lew Yan Voon, L. C.

    2016-04-14

    Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

  1. MARKETING MIX THEORETICAL ASPECTS

    OpenAIRE

    Margarita Išoraitė

    2016-01-01

    Aim of article is to analyze marketing mix theoretical aspects. The article discusses that marketing mix is one of the main objectives of the marketing mix elements for setting objectives and marketing budget measures. The importance of each element depends not only on the company and its activities, but also on the competition and time. All marketing elements are interrelated and should be seen in the whole of their actions. Some items may have greater importance than others; it depends main...

  2. Robustness - theoretical framework

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Rizzuto, Enrico; Faber, Michael H.

    2010-01-01

    More frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure combined with increased requirements to efficiency in design and execution followed by increased risk of human errors has made the need of requirements to robustness of new struct...... of this fact sheet is to describe a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines....

  3. Theoretical high energy physics

    International Nuclear Information System (INIS)

    Lee, T.D.

    1990-05-01

    This report discusses progress on theoretical high energy physics at Columbia University in New York City. Some of the topics covered are: Chern-Simons gauge field theories; dynamical fermion QCD calculations; lattice gauge theory; the standard model of weak and electromagnetic interactions; Boson-fermion model of cuprate superconductors; S-channel theory of superconductivity and axial anomaly and its relation to spin in the parton model

  4. 3. Theoretical Physics Division

    International Nuclear Information System (INIS)

    For the period September 1980 - Aug 1981, the studies in theoretical physics divisions have been compiled under the following headings: in nuclear physics, nuclear structure, nuclear reactions and intermediate energies; in particle physics, NN and NantiN interactions, dual topological unitarization, quark model and quantum chromodynamics, classical and quantum field theories, non linear integrable equations and topological preons and Grand unified theories. A list of publications, lectures and meetings is included [fr

  5. Theoretical developments in SUSY

    International Nuclear Information System (INIS)

    Shifman, M.

    2009-01-01

    I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I review theoretical developments of the recent years in non-perturbative supersymmetry. (orig.)

  6. Theoretical developments in SUSY

    Energy Technology Data Exchange (ETDEWEB)

    Shifman, M. [University of Minnesota, William I. Fine Theoretical Physics Institute, Minneapolis, MN (United States)

    2009-01-15

    I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I review theoretical developments of the recent years in non-perturbative supersymmetry. (orig.)

  7. Theoretical Developments in SUSY

    Science.gov (United States)

    Shifman, M.

    2009-01-01

    I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I will review theoretical developments of the recent years in non-perturbative supersymmetry.

  8. Meteorite-catalyzed synthesis of nucleosides and other prebiotic compounds

    Czech Academy of Sciences Publication Activity Database

    Ferus, Martin; Knížek, Antonín; Civiš, Svatopluk

    2015-01-01

    Roč. 112, č. 23 (2015), s. 7109-7110 ISSN 0027-8424 Institutional support: RVO:61388955 Keywords : meteorite-catalzzed synthesis * nucleosides * prebiotic compounds Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.423, year: 2015

  9. Theoretical solid state physics

    CERN Document Server

    Haug, Albert

    2013-01-01

    Theoretical Solid State Physics, Volume 1 focuses on the study of solid state physics. The volume first takes a look at the basic concepts and structures of solid state physics, including potential energies of solids, concept and classification of solids, and crystal structure. The book then explains single-electron approximation wherein the methods for calculating energy bands; electron in the field of crystal atoms; laws of motion of the electrons in solids; and electron statistics are discussed. The text describes general forms of solutions and relationships, including collective electron i

  10. Theoretical astrophysics an introduction

    CERN Document Server

    Bartelmann, Matthias

    2013-01-01

    A concise yet comprehensive introduction to the central theoretical concepts of modern astrophysics, presenting hydrodynamics, radiation, and stellar dynamics all in one textbook. Adopting a modular structure, the author illustrates a small number of fundamental physical methods and principles, which are sufficient to describe and understand a wide range of seemingly very diverse astrophysical phenomena and processes. For example, the formulae that define the macroscopic behavior of stellar systems are all derived in the same way from the microscopic distribution function. This function it

  11. Review of theoretical results

    International Nuclear Information System (INIS)

    Barrett, R.C.

    1979-01-01

    Nowadays the 'experimental' charge densities are produced with convincing error estimates due to new methods and techniques. In addition the accuracy of those experiments means that r.m.s. radii are known within a few hundredths of a fermi. Because of that accuracy the theorists are left far behind. In order to show which theoretical possiblities exist at the moment we will discuss the single particle shell model and the Hartree-Fock or mean field approximation. Corrections to the mean field approximation are described. Finally, some examples and conclusions are presented. (KBE)

  12. Information theoretic preattentive saliency

    DEFF Research Database (Denmark)

    Loog, Marco

    2011-01-01

    Employing an information theoretic operational definition of bottom-up attention from the field of computational visual perception a very general expression for saliency is provided. As opposed to many of the current approaches to determining a saliency map there is no need for an explicit data...... of which features, image information is described. We illustrate our result by determining a few specific saliency maps based on particular choices of features. One of them makes the link with the mapping underlying well-known Harris interest points, which is a result recently obtained in isolation...

  13. Theoretical high energy physics

    International Nuclear Information System (INIS)

    Lee, T.D.

    1991-01-01

    This report discusses theoretical research in high energy physics at Columbia University. Some of the research topics discussed are: quantum chromodynamics with dynamical fermions; lattice gauge theory; scattering of neutrinos by photons; atomic physics constraints on the properties of ultralight-ultraweak gauge bosons; black holes; Chern- Simons physics; S-channel theory of superconductivity; charged boson system; gluon-gluon interactions; high energy scattering in the presence of instantons; anyon physics; causality constraints on primordial magnetic manopoles; charged black holes with scalar hair; properties of Chern-Aimona-Higgs solitons; and extended inflationary universe

  14. Theoretical Fluid Dynamics

    CERN Document Server

    Shivamoggi, Bhimsen K

    1998-01-01

    "Although there are many texts and monographs on fluid dynamics, I do not know of any which is as comprehensive as the present book. It surveys nearly the entire field of classical fluid dynamics in an advanced, compact, and clear manner, and discusses the various conceptual and analytical models of fluid flow." - Foundations of Physics on the first edition. Theoretical Fluid Dynamics functions equally well as a graduate-level text and a professional reference. Steering a middle course between the empiricism of engineering and the abstractions of pure mathematics, the author focuses

  15. Theoretical Optics An Introduction

    CERN Document Server

    Römer, Hartmann

    2004-01-01

    Starting from basic electrodynamics, this volume provides a solid, yet concise introduction to theoretical optics, containing topics such as nonlinear optics, light-matter interaction, and modern topics in quantum optics, including entanglement, cryptography, and quantum computation. The author, with many years of experience in teaching and research, goes way beyond the scope of traditional lectures, enabling readers to keep up with the current state of knowledge. Both content and presentation make it essential reading for graduate and phD students as well as a valuable reference for researche

  16. Sanskrit Compound Processor

    Science.gov (United States)

    Kumar, Anil; Mittal, Vipul; Kulkarni, Amba

    Sanskrit is very rich in compound formation. Typically a compound does not code the relation between its components explicitly. To understand the meaning of a compound, it is necessary to identify its components, discover the relations between them and finally generate a paraphrase of the compound. In this paper, we discuss the automatic segmentation and type identification of a compound using simple statistics that results from the manually annotated data.

  17. Dark matter: Theoretical perspectives

    International Nuclear Information System (INIS)

    Turner, M.S.

    1993-01-01

    The author both reviews and makes the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that (i) there are no dark-matter candidates within the open-quotes standard modelclose quotes of particle physics, (ii) there are several compelling candidates within attractive extensions of the standard model of particle physics, and (iii) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for open-quotes new physics.close quotes The compelling candidates are a very light axion (10 -6 --10 -4 eV), a light neutrino (20--90 eV), and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. The author briefly mentions more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos. 119 refs

  18. Dark matter: Theoretical perspectives

    International Nuclear Information System (INIS)

    Turner, M.S.

    1993-01-01

    I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for ''new physics.'' The compelling candidates are: a very light axion ( 10 -6 eV--10 -4 eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos

  19. Theoretical physics. Quantum mechanics

    International Nuclear Information System (INIS)

    Rebhan, Eckhard

    2008-01-01

    From the first in two comprehensive volumes appeared Theoretical Physics of the author by this after Mechanics and Electrodynamics also Quantum mechanics appears as thinner single volume. First the illustrative approach via wave mechanics is reproduced. The more abstract Hilbert-space formulation introduces the author later by postulates, which are because of the preceding wave mechanics sufficiently plausible. All concepts of quantum mechanics, which contradict often to the intuitive understanding formed by macroscopic experiences, are extensively discussed and made by means of many examples as well as problems - in the largest part provided with solutions - understandable. To the interpretation of quantum mechanics an extensive special chapter is dedicated. this book arose from courses on theoretical physics, which the author has held at the Heinrich-Heine University in Duesseldorf, and was in numerous repetitions fitted to the requirement of the studyings. it is so designed that it is also after the study suited as reference book or for the renewing. All problems are very thoroughly and such extensively studied that each step is separately reproducible. About motivation and good understandability is cared much

  20. Dark matter: Theoretical perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Turner, M.S. (Chicago Univ., IL (United States). Enrico Fermi Inst. Fermi National Accelerator Lab., Batavia, IL (United States))

    1993-01-01

    I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for new physics.'' The compelling candidates are: a very light axion ( 10[sup [minus]6] eV--10[sup [minus]4] eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos.

  1. Dark matter: Theoretical perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Turner, M.S. [Chicago Univ., IL (United States). Enrico Fermi Inst.]|[Fermi National Accelerator Lab., Batavia, IL (United States)

    1993-01-01

    I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for ``new physics.`` The compelling candidates are: a very light axion ( 10{sup {minus}6} eV--10{sup {minus}4} eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos.

  2. Surface physics theoretical models and experimental methods

    CERN Document Server

    Mamonova, Marina V; Prudnikova, I A

    2016-01-01

    The demands of production, such as thin films in microelectronics, rely on consideration of factors influencing the interaction of dissimilar materials that make contact with their surfaces. Bond formation between surface layers of dissimilar condensed solids-termed adhesion-depends on the nature of the contacting bodies. Thus, it is necessary to determine the characteristics of adhesion interaction of different materials from both applied and fundamental perspectives of surface phenomena. Given the difficulty in obtaining reliable experimental values of the adhesion strength of coatings, the theoretical approach to determining adhesion characteristics becomes more important. Surface Physics: Theoretical Models and Experimental Methods presents straightforward and efficient approaches and methods developed by the authors that enable the calculation of surface and adhesion characteristics for a wide range of materials: metals, alloys, semiconductors, and complex compounds. The authors compare results from the ...

  3. Theoretical Physics. Lectures presented at the Seminar on Theoretical Physics

    International Nuclear Information System (INIS)

    1963-01-01

    The seminar on Theoretical Physics was held in Trieste, Italy, from 16 July to 25 of August 1962 and was organized by the International Atomic Energy Agency. The published proceedings of the lectures consist of five books. Book I is concerned with quantum field theory in its axiomatic as well as lagrangian formulations. Part 1 is a survey by Wightman of the recent achievements of the axiomatic approach followed by an account from Wigner of some of the less known representations of the Lorentz Group (continuous spin and imaginary mass representations) which may possibly acquire relevance in connection with theories of Regge poles. Part two of Book I consists of Schwinger’s lectures on the structure of Gauge Theories of Vector Particles and an account of his recent ideas about gauge invariance and its connection with mass. Book II is devoted to the symmetry properties of elementary particles with an experimental review by Capps and a survey of the formalism of Lie groups by Salam. A number of contributions by Gatto, Sakurai and others specialize to particular Lie groups, exploring the possibility of testing which, if any, of the higher symmetries are in fact realized in nature. Book III is concerned with complex angular momenta and Mandelstam representation, with major lecture courses from Regge, Fubini, Mandelstam and Froissart. A shorter Book IV surveys some recent dynamical investigations of πN and NN Systems as well as compound models of elementary particles (Thirring). The concluding part of this volume (Book V) is different in spirit from the rest. Its concern is with the emerging topic of very high energies, with a survey of strong interactions from Hayakawa, of electromagnetic interactions from Ericsson and others and of weak interactions at very high energies from Pais.

  4. Theoretical Physics. Lectures presented at the Seminar on Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1963-01-15

    The seminar on Theoretical Physics was held in Trieste, Italy, from 16 July to 25 of August 1962 and was organized by the International Atomic Energy Agency. The published proceedings of the lectures consist of five books. Book I is concerned with quantum field theory in its axiomatic as well as lagrangian formulations. Part 1 is a survey by Wightman of the recent achievements of the axiomatic approach followed by an account from Wigner of some of the less known representations of the Lorentz Group (continuous spin and imaginary mass representations) which may possibly acquire relevance in connection with theories of Regge poles. Part two of Book I consists of Schwinger’s lectures on the structure of Gauge Theories of Vector Particles and an account of his recent ideas about gauge invariance and its connection with mass. Book II is devoted to the symmetry properties of elementary particles with an experimental review by Capps and a survey of the formalism of Lie groups by Salam. A number of contributions by Gatto, Sakurai and others specialize to particular Lie groups, exploring the possibility of testing which, if any, of the higher symmetries are in fact realized in nature. Book III is concerned with complex angular momenta and Mandelstam representation, with major lecture courses from Regge, Fubini, Mandelstam and Froissart. A shorter Book IV surveys some recent dynamical investigations of πN and NN Systems as well as compound models of elementary particles (Thirring). The concluding part of this volume (Book V) is different in spirit from the rest. Its concern is with the emerging topic of very high energies, with a survey of strong interactions from Hayakawa, of electromagnetic interactions from Ericsson and others and of weak interactions at very high energies from Pais.

  5. Theoretical physics 3 electrodynamics

    CERN Document Server

    Nolting, Wolfgang

    2016-01-01

    This textbook offers a clear and comprehensive introduction to electrodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series. The first part of the book describes the interaction of electric charges and magnetic moments by introducing electro- and magnetostatics. The second part of the book establishes deeper understanding of electrodynamics with the Maxwell equations, quasistationary fields and electromagnetic fields. All sections are accompanied by a detailed introduction to the math needed. Ideally suited to undergraduate students with some grounding in classical and analytical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful Germa...

  6. Theoretical physics 5 thermodynamics

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This concise textbook offers a clear and comprehensive introduction to thermodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, defining macroscopic variables, such as internal energy, entropy and pressure,together with thermodynamic principles. The first part of the book introduces the laws of thermodynamics and thermodynamic potentials. More complex themes are covered in the second part of the book, which describes phases and phase transitions in depth. Ideally suited to undergraduate students with some grounding in classical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series cove...

  7. Theoretical Molecular Biophysics

    CERN Document Server

    Scherer, Philipp

    2010-01-01

    "Theoretical Molecular Biophysics" is an advanced study book for students, shortly before or after completing undergraduate studies, in physics, chemistry or biology. It provides the tools for an understanding of elementary processes in biology, such as photosynthesis on a molecular level. A basic knowledge in mechanics, electrostatics, quantum theory and statistical physics is desirable. The reader will be exposed to basic concepts in modern biophysics such as entropic forces, phase separation, potentials of mean force, proton and electron transfer, heterogeneous reactions coherent and incoherent energy transfer as well as molecular motors. Basic concepts such as phase transitions of biopolymers, electrostatics, protonation equilibria, ion transport, radiationless transitions as well as energy- and electron transfer are discussed within the frame of simple models.

  8. Superconductivity in graphite intercalation compounds

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Robert P. [Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE (United Kingdom); Weller, Thomas E.; Howard, Christopher A. [Department of Physics & Astronomy, University College of London, Gower Street, London WCIE 6BT (United Kingdom); Dean, Mark P.M. [Department of Condensed Matter Physics and Materials Science, Brookhaven National Laboratory, Upton, NY 11973 (United States); Rahnejat, Kaveh C. [Department of Physics & Astronomy, University College of London, Gower Street, London WCIE 6BT (United Kingdom); Saxena, Siddharth S. [Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE (United Kingdom); Ellerby, Mark, E-mail: mark.ellerby@ucl.ac.uk [Department of Physics & Astronomy, University College of London, Gower Street, London WCIE 6BT (United Kingdom)

    2015-07-15

    Highlights: • Historical background of graphite intercalates. • Superconductivity in graphite intercalates and its place in the field of superconductivity. • Recent developments. • Relevant modeling of superconductivity in graphite intercalates. • Interpretations that pertain and questions that remain. - Abstract: The field of superconductivity in the class of materials known as graphite intercalation compounds has a history dating back to the 1960s (Dresselhaus and Dresselhaus, 1981; Enoki et al., 2003). This paper recontextualizes the field in light of the discovery of superconductivity in CaC{sub 6} and YbC{sub 6} in 2005. In what follows, we outline the crystal structure and electronic structure of these and related compounds. We go on to experiments addressing the superconducting energy gap, lattice dynamics, pressure dependence, and how these relate to theoretical studies. The bulk of the evidence strongly supports a BCS superconducting state. However, important questions remain regarding which electronic states and phonon modes are most important for superconductivity, and whether current theoretical techniques can fully describe the dependence of the superconducting transition temperature on pressure and chemical composition.

  9. Superconductivity in graphite intercalation compounds

    International Nuclear Information System (INIS)

    Smith, Robert P.; Weller, Thomas E.; Howard, Christopher A.; Dean, Mark P.M.; Rahnejat, Kaveh C.; Saxena, Siddharth S.; Ellerby, Mark

    2015-01-01

    Highlights: • Historical background of graphite intercalates. • Superconductivity in graphite intercalates and its place in the field of superconductivity. • Recent developments. • Relevant modeling of superconductivity in graphite intercalates. • Interpretations that pertain and questions that remain. - Abstract: The field of superconductivity in the class of materials known as graphite intercalation compounds has a history dating back to the 1960s (Dresselhaus and Dresselhaus, 1981; Enoki et al., 2003). This paper recontextualizes the field in light of the discovery of superconductivity in CaC 6 and YbC 6 in 2005. In what follows, we outline the crystal structure and electronic structure of these and related compounds. We go on to experiments addressing the superconducting energy gap, lattice dynamics, pressure dependence, and how these relate to theoretical studies. The bulk of the evidence strongly supports a BCS superconducting state. However, important questions remain regarding which electronic states and phonon modes are most important for superconductivity, and whether current theoretical techniques can fully describe the dependence of the superconducting transition temperature on pressure and chemical composition

  10. Theoretical nuclear physics

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The theoretical physics program in the Physics Division at ORNL involves research in both nuclear and atomic physics. In nuclear physics there is extensive activity in the fields of direct nuclear reactions with light- and heavy-ion projectiles, the structure of nuclei far from stability and at elevated temperatures, and the microscopic and macroscopic description of heavy-ion dynamics, including the behavior of nuclear molecules and supernuclei. New research efforts in relativistic nuclear collisions and in the study of quark-gluon plasma have continued to grow this year. The atomic theory program deals with a variety of ionization, multiple-vacancy production, and charge-exchange processes. Many of the problems are selected because of their relevance to the magnetic fusion energy program. In addition, there is a joint atomic-nuclear theory effort to study positron production during the collision of two high-Z numbers, i.e., U+U. A new Distinguished Scientist program, sponsored jointly by the University of Tennessee and ORNL, has been initiated. Among the first appointments is G.F. Bertsch in theoretical physics. As a result of this appointment, Bertsch and an associated group of four theorists split their time between UT and ORNL. In addition, the State of Tennessee has established a significant budget to support the visits of outstanding scientists to the Joint Institute for Heavy Ion Research at ORNL. This budget should permit a significant improvement in the visitor program at ORNL. Finally, the Laboratory awarded a Wigner post-doctoral Appointment to a theorist who will work in the theory group of the Physics Division

  11. Neoclassical compounds and final combining forms in English

    Directory of Open Access Journals (Sweden)

    Ana Díaz-Negrillo

    2014-12-01

    Full Text Available English neoclassical compounds rely on a distinct vocabulary stock and present morphological features which raise a number of theoretical questions. Generalisations about neoclassical compounds are also problematic because the output is by no means homogeneous, that is, defining features of neoclassical compounds sometimes co-exist with features that are not prototypical of these formations. The paper looks at neoclassical compounds with a view to exploring patterns of morphological behaviour and development in this class of compounds. The approach is both synchronic and diachronic: it researches whether the morphological behaviour of recently formed compounds is different from that of earlier compounds and, if so, in which respects. This is assessed on data from the BNC with respect to some of the features that are cited in the literature as defining properties of neoclassical compounds, specifically, their internal configuration, the occurrence or not of a linking vowel, and their productivity.

  12. Theoretical study of catalytic hydrogenation of oxirane and its methyl ...

    African Journals Online (AJOL)

    C3H6O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl3) catalyst, are carried out. The products of reactions are ethanol and propan-1-ol from oxirane and ...

  13. Butterfly Optics Exceed the Theoretical Limits of Conventional Apposition Eyes

    NARCIS (Netherlands)

    Hateren, J.H. van; Nilsson, D.-E.

    1987-01-01

    Optical experiments on butterfly compound eyes show that they have angular sensitivities narrower than expected from conventional apposition eyes. This superior performance is explained by a theoretical model where the cone stalk is considered as a modecoupling device. In this model the Airy

  14. On precipitation monitoring with theoretical statistical distributions

    Science.gov (United States)

    Cindrić, Ksenija; Juras, Josip; Pasarić, Zoran

    2018-04-01

    A common practice in meteorological drought monitoring is to transform the observed precipitation amounts to the standardised precipitation index (SPI). Though the gamma distribution is usually employed for this purpose, some other distribution may be used, particularly in regions where zero precipitation amounts are recorded frequently. In this study, two distributions are considered alongside with the gamma distribution: the compound Poisson exponential distribution (CPE) and the square root normal distribution (SRN). They are fitted to monthly precipitation amounts measured at 24 stations in Croatia in the 55-year-long period (1961-2015). At five stations, long-term series (1901-2015) are available and they have been used for a more detailed investigation. The accommodation of the theoretical distributions to empirical ones is tested by comparison of the corresponding empirical and theoretical ratios of the skewness and the coefficient of variation. Furthermore, following the common approach to precipitation monitoring (CLIMAT reports), the comparison of the empirical and theoretical quintiles in the two periods (1961-1990 and 1991-2015) is examined. The results from the present study reveal that it would be more appropriate to implement theoretical distributions in such climate reports, since they provide better evaluation for monitoring purposes than the current empirical distribution. Nevertheless, deciding on an optimal theoretical distribution for different climate regimes and for different time periods is not easy to accomplish. With regard to Croatian stations (covering different climate regimes), the CPE or SRN distribution could also be the right choice in the climatological practice, in addition to the gamma distribution.

  15. Theoretical Approaches to Coping

    Directory of Open Access Journals (Sweden)

    Sofia Zyga

    2013-01-01

    Full Text Available Introduction: Dealing with stress requires conscious effort, it cannot be perceived as equal to individual's spontaneous reactions. The intentional management of stress must not be confused withdefense mechanisms. Coping differs from adjustment in that the latter is more general, has a broader meaning and includes diverse ways of facing a difficulty.Aim: An exploration of the definition of the term "coping", the function of the coping process as well as its differentiation from other similar meanings through a literature review.Methodology: Three theoretical approaches of coping are introduced; the psychoanalytic approach; approaching by characteristics; and the Lazarus and Folkman interactive model.Results: The strategic methods of the coping approaches are described and the article ends with a review of the approaches including the functioning of the stress-coping process , the classificationtypes of coping strategies in stress-inducing situations and with a criticism of coping approaches.Conclusions: The comparison of coping in different situations is difficult, if not impossible. The coping process is a slow process, so an individual may select one method of coping under one set ofcircumstances and a different strategy at some other time. Such selection of strategies takes place as the situation changes.

  16. Theoretical disagreement about law

    Directory of Open Access Journals (Sweden)

    Zdravković Miloš

    2014-01-01

    Full Text Available As the dominant direction of the study of legal phenomena, legal positivism has suffered criticisms above all from representatives of natural law. Nevertheless, the most complex criticism of legal positivism came from Ronald Dworkin. With the methodological criticism he formed in 'Law's Empire', Dworkin attacked the sole foundations of legal positivism and his main methodological assumptions. Quoting the first postulate of positivism, which understands the law as a fact, Dworkin claims that, if this comprehension is correct, there could be no dispute among jurists concerning the law, except if some of them make an empirical mistake while establishing facts. Since this is not the case, Dworkin proves that this is actually a theoretical disagreement which does not represent a disagreement about the law itself, but about its morality. On these grounds, he rejects the idea of law as a fact and claims that the law is an interpretive notion, which means that disagreements within jurisprudence are most frequently interpretative disagreements over criteria of legality, and not empirical disagreements over historic and social facts.

  17. Theoretical and Experimental Study of the Friction Behavior of Halogen-Free Ionic Liquids in Elastohydrodynamic Regime

    Directory of Open Access Journals (Sweden)

    Karthik Janardhanan

    2016-05-01

    Full Text Available Ionic Liquids have emerged as effective lubricants and additives to lubricants, in the last decade. Halogen-free ionic liquids have recently been considered as more environmentally stable than their halogenated counterparts, which tend to form highly toxic and corrosive acids when exposed to moisture. Most of the studies using ionic liquids as lubricants or additives of lubricants have been done experimentally. Due to the complex nature of the lubrication mechanism of these ordered fluids, the development of a theoretical model that predicts the ionic liquid lubrication ability is currently one of the biggest challenges in tribology. In this study, a suitable and existing friction model to describe lubricating ability of ionic liquids in the elastohydrodynamic lubrication regime is identified and compared to experimental results. Two phosphonium-based, halogen-free ionic liquids are studied as additives to a Polyalphaolefin base oil in steel–steel contacts using a ball-on-flat reciprocating tribometer. Experimental conditions (speed, load and roughness are selected to ensure that operations are carried out in the elastohydrodynamic regime. Wear volume was also calculated for tests at high speed. A good agreement was found between the model and the experimental results when [THTDP][Phos] was used as an additive to the base oil, but some divergence was noticed when [THTDP][DCN] was added, particularly at the highest speed studied. A significant decrease in the steel disks wear volume is observed when 2.5 wt. % of the two ionic liquids were added to the base lubricant.

  18. Theoretical Division progress report

    International Nuclear Information System (INIS)

    Cooper, N.G.

    1979-04-01

    This report presents highlights of activities in the Theoretical (T) Division from October 1976-January 1979. The report is divided into three parts. Part I presents an overview of the Division: its unique function at the Los Alamos Scientific Laboratory (LASL) and within the scientific community as a whole; the organization of personnel; the main areas of research; and a survey of recent T-Division initiatives. This overview is followed by a survey of the 13 groups within the Division, their main responsibilities, interests, and expertise, consulting activities, and recent scientific accomplisments. The remainder of the report, Parts II and III, is devoted to articles on selected research activities. Recent efforts on topics of immediate interest to energy and weapons programs at LASL and elsewhere are described in Part II, Major National Programs. Separate articles present T-Divison contributions to weapons research, reactor safety and reactor physics research, fusion research, laser isotope separation, and other energy research. Each article is a compilation of independent projects within T Division, all related to but addressing different aspects of the major program. Part III is organized by subject discipline, and describes recent scientific advances of fundamental interest. An introduction, defining the scope and general nature of T-Division efforts within a given discipline, is followed by articles on the research topics selected. The reporting is done by the scientists involved in the research, and an attempt is made to communicate to a general audience. Some data are given incidentally; more technical presentations of the research accomplished may be found among the 47 pages of references. 110 figures, 5 tables

  19. TAD- THEORETICAL AERODYNAMICS PROGRAM

    Science.gov (United States)

    Barrowman, J.

    1994-01-01

    This theoretical aerodynamics program, TAD, was developed to predict the aerodynamic characteristics of vehicles with sounding rocket configurations. These slender, axisymmetric finned vehicle configurations have a wide range of aeronautical applications from rockets to high speed armament. Over a given range of Mach numbers, TAD will compute the normal force coefficient derivative, the center-of-pressure, the roll forcing moment coefficient derivative, the roll damping moment coefficient derivative, and the pitch damping moment coefficient derivative of a sounding rocket configured vehicle. The vehicle may consist of a sharp pointed nose of cone or tangent ogive shape, up to nine other body divisions of conical shoulder, conical boattail, or circular cylinder shape, and fins of trapezoid planform shape with constant cross section and either three or four fins per fin set. The characteristics computed by TAD have been shown to be accurate to within ten percent of experimental data in the supersonic region. The TAD program calculates the characteristics of separate portions of the vehicle, calculates the interference between separate portions of the vehicle, and then combines the results to form a total vehicle solution. Also, TAD can be used to calculate the characteristics of the body or fins separately as an aid in the design process. Input to the TAD program consists of simple descriptions of the body and fin geometries and the Mach range of interest. Output includes the aerodynamic characteristics of the total vehicle, or user-selected portions, at specified points over the mach range. The TAD program is written in FORTRAN IV for batch execution and has been implemented on an IBM 360 computer with a central memory requirement of approximately 123K of 8 bit bytes. The TAD program was originally developed in 1967 and last updated in 1972.

  20. Topics in Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, Andrew [Boston Univ., MA (United States); Schmaltz, Martin [Boston Univ., MA (United States); Katz, Emmanuel [Boston Univ., MA (United States); Rebbi, Claudio [Boston Univ., MA (United States); Glashow, Sheldon [Boston Univ., MA (United States); Brower, Richard [Boston Univ., MA (United States); Pi, So-Young [Boston Univ., MA (United States)

    2016-09-30

    This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of

  1. Topics in Theoretical Physics

    International Nuclear Information System (INIS)

    Cohen, Andrew; Schmaltz, Martin; Katz, Emmanuel; Rebbi, Claudio; Glashow, Sheldon; Brower, Richard; Pi, So-Young

    2016-01-01

    This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of

  2. Parity violation in the compound nucleus

    International Nuclear Information System (INIS)

    Bowman, J.D.; Frankle, C.M.; Green, A.A.

    1994-01-01

    The status of parity violation in the compound nucleus is reviewed. The results of previous experimental results obtained by scattering polarized epithermal neutrons from heavy nuclei in the 3-p and 4-p p-wave strength function peaks are presented. Experimental techniques are presented. The extraction of the mean squared matrix element of the parity-violating interaction, M 2 , between compound-nuclear levels and the relationship of M 2 to the coupling strengths in the meson exchange weak nucleon-nucleon potential are discussed. The tendency of measured asymmetries to have a common sign and theoretical implications are discussed. New experimental results are presented that show that the common sign phenomenon is not universal, as theoretical models developed up to now would predict

  3. Theoretical investigation of aspects of radioactive contamination

    International Nuclear Information System (INIS)

    Smith, A.H.; Chandratillake, M.R.; Taylor, J.B.

    1998-01-01

    The BNFL programme of work has investigated theoretical aspects of the mechanisms responsible for the deposition and adherence of contamination to metallic surfaces and the energetics of physical decontamination processes. The work has been conducted in two phases: The theoretical and laboratory study of deposition of species from aqueous media on to stainless steel; Theoretical assessment of the forces causing the attraction of PuO 2 and UO 2 particles to stainless steel in an air environment and comparison of these forces with the energies delivered by physical jetting processes. The first phase produced a model which was found to give good agreement with plant operational experience of the deposition of simple aqueous ions such as Cobalt. Due to the complexities, however, of surface / colloid and surface / particle interactions the model was found not to be successful at predicting deposition for more complex compounds, such as Ruthenium Nitrosyls. At this stage the model had fulfilled its original requirement of underpinning design work on pipework shielding systems and it was decided not to pursue the library of chemical speciation data that would be necessary to model the behaviour of a full spectrum of possible contaminants. The second phase predicts by theoretical analysis that the relation of the energy delivered by jetting techniques to the physical forces causing the adherence of PuO 2 and UO 2 particles will vary considerably with particle size. This is particularly notably for larger PuO 2 particles which are firmly held as a result of high levels of electrostatic charge due to their intense alpha activity. Small particles tend to be difficult to remove due to the low profile that they present to the jetting medium. Large and small PuO 2 particles and small UO 2 particle are thus predicted to be difficult to remove and will present an energy threshold which may not be crossed by all decontamination techniques. (author)

  4. Applications of chiroptical spectroscopy to coordination compounds

    Czech Academy of Sciences Publication Activity Database

    Wu, Tao; You, X. Z.; Bouř, Petr

    2015-01-01

    Roč. 284, SI (2015), s. 1-18 ISSN 0010-8545 R&D Projects: GA ČR GA13-03978S; GA ČR GAP208/11/0105 Grant - others:GA AV ČR(CZ) M200550902 Institutional support: RVO:61388963 Keywords : chirality * coordination compounds * chiroptical spectroscopy * new materials Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 12.994, year: 2015

  5. The power of theoretical knowledge.

    Science.gov (United States)

    Alligood, Martha Raile

    2011-10-01

    Nursing theoretical knowledge has demonstrated powerful contributions to education, research, administration and professional practice for guiding nursing thought and action. That knowledge has shifted the primary focus of the nurse from nursing functions to the person. Theoretical views of the person raise new questions, create new approaches and instruments for nursing research, and expand nursing scholarship throughout the world.

  6. Multi-Phase Equilibrium and Solubilities of Aromatic Compounds and Inorganic Compounds in Sub- and Supercritical Water: A Review.

    Science.gov (United States)

    Liu, Qinli; Ding, Xin; Du, Bowen; Fang, Tao

    2017-11-02

    Supercritical water oxidation (SCWO), as a novel and efficient technology, has been applied to wastewater treatment processes. The use of phase equilibrium data to optimize process parameters can offer a theoretical guidance for designing SCWO processes and reducing the equipment and operating costs. In this work, high-pressure phase equilibrium data for aromatic compounds+water systems and inorganic compounds+water systems are given. Moreover, thermodynamic models, equations of state (EOS) and empirical and semi-empirical approaches are summarized and evaluated. This paper also lists the existing problems of multi-phase equilibria and solubility studies on aromatic compounds and inorganic compounds in sub- and supercritical water.

  7. Stable isotopes labelled compounds

    International Nuclear Information System (INIS)

    1982-09-01

    The catalogue on stable isotopes labelled compounds offers deuterium, nitrogen-15, and multiply labelled compounds. It includes: (1) conditions of sale and delivery, (2) the application of stable isotopes, (3) technical information, (4) product specifications, and (5) the complete delivery programme

  8. Nitrogen Compounds in Radiation Chemistry

    International Nuclear Information System (INIS)

    Sims, H.E.; Dey, G.R.; Vaudey, C.E.; Peaucelle, C.; Boucher, J.L.; Toulhoat, N.; Bererd, N.; Koppenol, W.H.; Janata, E.; Dauvois, V.; Durand, D.; Legand, S.; Roujou, J.L.; Doizi, D.; Dannoux, A.; Lamouroux, C.

    2009-01-01

    Water radiolysis in presence of N 2 is probably the topic the most controversy in the field of water radiolysis. It still exists a strong discrepancy between the different reports of ammonia formation by water radiolysis in presence of N 2 and moreover in absence of oxygen there is no agreement on the formation or not of nitrogen oxide like NO 2 - and NO 3 -. These discrepancies come from multiple sources: - the complexity of the reaction mechanisms where nitrogen is involved - the experimental difficulties - and, the irradiation conditions. The aim of the workshop is to capitalize the knowledge needed to go further in simulations and understanding the problems caused (or not) by the presence of nitrogen / water in the environment of radioactive materials. Implications are evident in terms of corrosion, understanding of biological systems and atmospheric chemistry under radiation. Topics covered include experimental and theoretical approaches, application and fundamental researches: - Nitrate and Ammonia in radiation chemistry in nuclear cycle; - NOx in biological systems and atmospheric chemistry; - Formation of Nitrogen compounds in Nuclear installations; - Nitrogen in future power plant projects (Gen4, ITER...) and large particle accelerators. This document gathers the transparencies available for 7 of the presentations given at this workshop. These are: - H.E SIMS: 'Radiation Chemistry of Nitrogen Compounds in Nuclear Power Plant'; - G.R. DEY: 'Nitrogen Compounds Formation in the Radiolysis of Aqueous Solutions'; - C.E. VAUDEY et al.: 'Radiolytic corrosion of nuclear graphite studied with the dedicated gas irradiation cell of IPNL'; - J.L. BOUCHER: 'Roles and biosynthesis of NO in eukaryotes and prokaryotes'; - W.H. KOPPENOL: 'Chemistry of NOx'; - E. JANATA: 'Yield of OH in N 2 O saturated aqueous solution'; - V. DAUVOIS: 'Analytical strategy for the study of radiolysis gases'

  9. Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Casanovas, Jordi [Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II No 69, Lleida E-25001 (Spain); Jacquemin, Denis [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium)], E-mail: denis.jacquemin@fundp.ac.be; Perpete, Eric A. [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium); Aleman, Carlos [Departament d' Enginyeria Quimica, E. T. S. d' Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028 (Spain)], E-mail: carlos.aleman@upc.edu

    2008-12-10

    Quantum mechanical calculations have been used to investigate the conformation, molecular geometry, basicity and spectroscopic properties of fluorescein isothiocyanate in both the gas-phase and aqueous solution. Specifically, calculations have been performed considering the neutral, monoanionic and dianionic forms of this important fluorescent compound. Results reveal that for the neutral form multiple conformational states are possible, all them with significant contributions, and the stability of the different conformers is similar in the gas-phase and aqueous solution. Calculation of the excitation energies revealed that spectroscopic properties are very sensitive to the relaxation effect in solution. A good agreement has been reached obtained between the experimental and theoretical values derived from time-dependent density functional theory methods for the neutral form, whereas for charged species the calculations fail to accurately reproduce the measured trends.

  10. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1980-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

  11. Theoretical tools for B physics

    International Nuclear Information System (INIS)

    Mannel, T.

    2006-01-01

    In this talk I try to give an overview over the theoretical tools used to compute observables in B physics. The main focus is the developments in the 1/m Expansion in semileptonic and nonleptonic decays. (author)

  12. Theoretical approaches to elections defining

    OpenAIRE

    Natalya V. Lebedeva

    2011-01-01

    Theoretical approaches to elections defining develop the nature, essence and content of elections, help to determine their place and a role as one of the major national law institutions in democratic system.

  13. Theoretical approaches to elections defining

    Directory of Open Access Journals (Sweden)

    Natalya V. Lebedeva

    2011-01-01

    Full Text Available Theoretical approaches to elections defining develop the nature, essence and content of elections, help to determine their place and a role as one of the major national law institutions in democratic system.

  14. Theoretical Linguistics And Multilingualism Research

    African Journals Online (AJOL)

    KATEVG

    This paper tries to construct a bridge between the concerns of theoretical ... released the legendary song with the singular bridge over forty years ago): .... Another set of cases concerns the frozen forms pass and fail, which occur without any.

  15. Theoretical Principles of Distance Education.

    Science.gov (United States)

    Keegan, Desmond, Ed.

    This book contains the following papers examining the didactic, academic, analytic, philosophical, and technological underpinnings of distance education: "Introduction"; "Quality and Access in Distance Education: Theoretical Considerations" (D. Randy Garrison); "Theory of Transactional Distance" (Michael G. Moore);…

  16. Graph-theoretical concepts and physicochemical data

    Directory of Open Access Journals (Sweden)

    Lionello Pogliani

    2003-02-01

    Full Text Available Graph theoretical concepts have been used to model the molecular polarizabilities of fifty-four organic derivatives, and the induced dipole moment of a set of fifty-seven organic compounds divided into three subsets. The starting point of these modeling strategies is the hydrogen-suppressed chemical graph and pseudograph of a molecule, which works very well for second row atoms. From these types of graphs a set of graph-theoretical basis indices, the molecular connectivity indices, can be derived and used to model properties and activities of molecules. With the aid of the molecular connectivity basis indices it is then possible to build higher-order descriptors. The problem of 'graph' encoding the contribution of the inner-core electrons of heteroatoms can here be solved with the aid of odd complete graphs, Kp-(p-odd. The use of these graph tools allow to draw an optimal modeling of the molecular polarizabilities and a satisfactory modeling of the induced dipole moment of a wide set of organic derivatives.

  17. Compounding around the world.

    Science.gov (United States)

    Vail, Jane

    2008-01-01

    Pharmaceutical compounding is universal in its prevalence. Variations in disease patterns, culture, and tradition; the role of government in health care; and the availability of essential equipment and required agents shape a compounding profile unique to each country worldwide. In the following reflections, pharmacists form Argentina, Belgium, Colombia, Germany, Puerto Rico, Spain, and the United States describe their experiences in the compounding setting unique to their practice and their nation. The unifying theme in their comments is the dedication of each contributor to enabling recovery and ensuring the good health of his or her clients.

  18. Franchise Business Model: Theoretical Insights

    OpenAIRE

    Levickaitė, Rasa; Reimeris, Ramojus

    2010-01-01

    The article is based on literature review, theoretical insights, and deals with the topic of franchise business model. The objective of the paper is to analyse peculiarities of franchise business model and its developing conditions in Lithuania. The aim of the paper is to make an overview on franchise business model and its environment in Lithuanian business context. The overview is based on international and local theoretical insights. In terms of practical meaning, this article should be re...

  19. Nonlinear problems in theoretical physics

    International Nuclear Information System (INIS)

    Ranada, A.F.

    1979-01-01

    This volume contains the lecture notes and review talks delivered at the 9th GIFT international seminar on theoretical physics on the general subject 'Nonlinear Problems in Theoretical Physics'. Mist contributions deal with recent developments in the theory of the spectral transformation and solitons, but there are also articles from the field of transport theory and plasma physics and an unconventional view of classical and quantum electrodynamics. All contributions to this volume will appear under their corresponding subject categories. (HJ)

  20. Compounds in different aphasia categories: a study on picture naming.

    Science.gov (United States)

    Semenza, Carlo; De Pellegrin, Serena; Battel, Irene; Garzon, Martina; Meneghello, Francesca; Chiarelli, Valentina

    2011-12-01

    This study investigated the production of compounds in Italian-speaking patients affected by different aphasia categories (i.e., Broca's, Wernicke's, and anomic aphasia) in a confrontation naming task. Questions of theoretical interest concerning the processing of compounds within the framework of the "lemma theory" as well as the role of morphological productivity in compound processing are addressed. Results indicate that all persons with aphasia retain knowledge of the morphological status of words, even when they fail to retrieve the corresponding phonological form (the "compound effect"). A difference was found among aphasia categories in the type of errors produced (omission vs. substitution) and in the position (first or second) of these errors within the compound words. In Broca's aphasia, the first component is omitted more frequently than the second one, but only in verb-noun compounds. Anomic and Wernicke's aphasia, unlike in Broca's aphasia, seem to retain sensitivity to morphological productivity.

  1. Compound Semiconductor Radiation Detectors

    CERN Document Server

    Owens, Alan

    2012-01-01

    Although elemental semiconductors such as silicon and germanium are standard for energy dispersive spectroscopy in the laboratory, their use for an increasing range of applications is becoming marginalized by their physical limitations, namely the need for ancillary cooling, their modest stopping powers, and radiation intolerance. Compound semiconductors, on the other hand, encompass such a wide range of physical and electronic properties that they have become viable competitors in a number of applications. Compound Semiconductor Radiation Detectors is a consolidated source of information on all aspects of the use of compound semiconductors for radiation detection and measurement. Serious Competitors to Germanium and Silicon Radiation Detectors Wide-gap compound semiconductors offer the ability to operate in a range of hostile thermal and radiation environments while still maintaining sub-keV spectral resolution at X-ray wavelengths. Narrow-gap materials offer the potential of exceeding the spectral resolutio...

  2. Hexavalent Chromium Compounds

    Science.gov (United States)

    Learn about chromium, exposure to which can increase your risk of lung cancer and cancer of the paranasal sinuses and nasal cavity. Hexavalent chromium compounds have been used as corrosion inhibitors in a wide variety of products and processes.

  3. MEA 86 Compound data

    Data.gov (United States)

    U.S. Environmental Protection Agency — This data file contains the full raw parameter data for the 86 compounds tested in the developmental MEA assay, as well as Area Under the Curve (AUC) calculations...

  4. Unlock your Compound Management

    OpenAIRE

    Steffen Eller

    2016-01-01

    Pharmaceutical industry faces the increased demand for innovative medicines against various diseases. In this regard, the compound library in pharmaceutical industry is the most valuable asset. However, the compound distribution from the library into the screening plates is often still done manually and binds highly qualified resources to very time-consuming, tedious and error-prone tasks. To overcome these challenges, Chemspeed launched the first automated true one-to-one gravimetric "pi...

  5. Phenolic Molding Compounds

    Science.gov (United States)

    Koizumi, Koji; Charles, Ted; de Keyser, Hendrik

    Phenolic Molding Compounds continue to exhibit well balanced properties such as heat resistance, chemical resistance, dimensional stability, and creep resistance. They are widely applied in electrical, appliance, small engine, commutator, and automotive applications. As the focus of the automotive industry is weight reduction for greater fuel efficiency, phenolic molding compounds become appealing alternatives to metals. Current market volumes and trends, formulation components and its impact on properties, and a review of common manufacturing methods are presented. Molding processes as well as unique advanced techniques such as high temperature molding, live sprue, and injection/compression technique provide additional benefits in improving the performance characterisitics of phenolic molding compounds. Of special interest are descriptions of some of the latest innovations in automotive components, such as the phenolic intake manifold and valve block for dual clutch transmissions. The chapter also characterizes the most recent developments in new materials, including long glass phenolic molding compounds and carbon fiber reinforced phenolic molding compounds exhibiting a 10-20-fold increase in Charpy impact strength when compared to short fiber filled materials. The role of fatigue testing and fatigue fracture behavior presents some insight into long-term reliability and durability of glass-filled phenolic molding compounds. A section on new technology outlines the important factors to consider in modeling phenolic parts by finite element analysis and flow simulation.

  6. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  7. Department of Theoretical Physics - Overview

    International Nuclear Information System (INIS)

    Kwiecinski, J.

    2002-01-01

    Full text: Research activity of the Department of Theoretical Physics concerns theoretical high energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and of relativistic heavy ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research yet the more formal problems are also considered. The detailed summary of the research projects and of the results obtained in various fields is given in the abstracts. Our Department successfully collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular, members of our Department participate in the EC network which allows for the mobility of researchers. Several members of our Department have also participated in the research projects funded by the State Committee for Scientific Research. Besides pure research, members of our Department are also involved in graduate and undergraduate teaching activity both at our Institute and at other academic institutions in Cracow. At present, eight students are working towards their Ph.D. degrees under the supervision of senior members of the Department. (author)

  8. Department of Theoretical Physics - Overview

    International Nuclear Information System (INIS)

    Kwiecinski, J.

    2000-01-01

    Full text: Research activity of the Department of Theoretical Physics concerns theoretical high-energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and of relativistic heavy-ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research, yet the more formal problems are also considered. The detailed summary of the research projects and of the results obtained in various fields is given in the abstracts. Our Department actively collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular members of our Department participate in the EC network which allows mobility of researchers. Several members of our Department have also participated in the research projects funded by the Polish Committee for Scientific Research (KBN). The complete list of grants is listed separately. Besides pure research, members of our Department are also involved in graduate and undergraduate teaching activity both at our Institute as well as at other academic institutions in Cracow. At present five students are working for their Ph.D. or MSc degrees under supervision of the senior members from the Department. We continue our participation at the EC SOCRATES-ERASMUS educational programme which allows exchange of graduate students between our Department and the Department of Physics of the University of Durham in the UK. (author)

  9. Department of Theoretical Physics - Overview

    International Nuclear Information System (INIS)

    Kwiecinski, J.

    2001-01-01

    Full text: Research activity of the Department of Theoretical Physics concerns theoretical high-energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research yet more formal problems are also considered. A detailed summary of the research projects and of the results obtained in various field is given in the abstracts. Our Department actively collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular, members of our Department participate in the EC network, which stimulates the mobility of researchers. Several members of our Department also participated in the research projects funded by the Polish Committee for Scientific Research (KBN). Besides pure research, members of our Department are also involved in graduate and up graduate teaching activity at our Institute as well as at other academic institution in Cracow. At present nine students are working on their Ph.D. degrees under the supervision of senior members of the Department. (author)

  10. Theoretical behaviorism meets embodied cognition : Two theoretical analyses of behavior

    NARCIS (Netherlands)

    Keijzer, F.A.

    2005-01-01

    This paper aims to do three things: First, to provide a review of John Staddon's book Adaptive dynamics: The theoretical analysis of behavior. Second, to compare Staddon's behaviorist view with current ideas on embodied cognition. Third, to use this comparison to explicate some outlines for a

  11. Theoretical mechanics for sixth forms

    CERN Document Server

    Plumpton, C

    1971-01-01

    Theoretical Mechanics for Sixth Forms, Second Edition is a 14-chapter book that begins by elucidating the nature of theoretical mechanics. The book then describes the statics of a particle in illustration of the techniques of handling vector quantities. Subsequent chapters focus on the principle of moments, parallel forces and centers of gravity; and the application of Newton's second law to the dynamics of a particle and the ideas of work and energy, impulse and momentum, and power. The concept of friction is also explained. This volume concludes with chapters concerning motion in a circle an

  12. Mechanics lectures on theoretical physics

    CERN Document Server

    Sommerfeld, Arnold Johannes Wilhelm

    1952-01-01

    Mechanics: Lectures on Theoretical Physics, Volume I covers a general course on theoretical physics. The book discusses the mechanics of a particle; the mechanics of systems; the principle of virtual work; and d'alembert's principle. The text also describes oscillation problems; the kinematics, statics, and dynamics of a rigid body; the theory of relative motion; and the integral variational principles of mechanics. Lagrange's equations for generalized coordinates and the theory of Hamilton are also considered. Physicists, mathematicians, and students taking Physics courses will find the book

  13. Theoretical Framework for Robustness Evaluation

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard

    2011-01-01

    This paper presents a theoretical framework for evaluation of robustness of structural systems, incl. bridges and buildings. Typically modern structural design codes require that ‘the consequence of damages to structures should not be disproportional to the causes of the damages’. However, although...... the importance of robustness for structural design is widely recognized the code requirements are not specified in detail, which makes the practical use difficult. This paper describes a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines...

  14. Theoretical Consolidation of Acoustic Dissipation

    Science.gov (United States)

    Casiano, M. J.; Zoladz, T. F.

    2012-01-01

    In many engineering problems, the effects of dissipation can be extremely important. Dissipation can be represented by several parameters depending on the context and the models that are used. Some examples of dissipation-related parameters are damping ratio, viscosity, resistance, absorption coefficients, pressure drop, or damping rate. This Technical Memorandum (TM) describes the theoretical consolidation of the classic absorption coefficients with several other dissipation parameters including linearized resistance. The primary goal of this TM is to theoretically consolidate the linearized resistance with the absorption coefficient. As a secondary goal, other dissipation relationships are presented.

  15. Fluorine-18 labelled compounds

    International Nuclear Information System (INIS)

    Kleijn, J.P. de

    1978-01-01

    The work presented in this thesis deals with the problems involved in the adaption of reactor-produced fluorine-18 to the synthesis of 18 F-labelled organic fluorine compounds. Several 18 F-labelling reagents were prepared and successfully applied. The limitations to the synthetic possibilities of reactor-produced fluoride- 18 become manifest in the last part of the thesis. An application to the synthesis of labelled aliphatic fluoro amino acids has appeared to be unsuccessful as yet, although some other synthetic approaches can be indicated. Seven journal articles (for which see the availability note) are used to compose the four chapters and three appendices. The connecting text gives a survey of known 18 F-compounds and methods for preparing such compounds. (Auth.)

  16. Chloric organic compound

    International Nuclear Information System (INIS)

    Moalem, F.

    2000-01-01

    Since many years ago, hazardous and toxic refuses which are results of human activities has been carelessly without any Biological and Engineering facts and knowledge discharged into our land and water. The effects of discharging those materials in environment are different. Some of refuse materials shows short and other has long-time adverse effects in our environment, Among hazardous organic chemical materials, chlorine, consider, to be the main element. Organic materials with chlorine is called chlorine hydrocarbon as a hazardous compound. This paper discuss the hazardous materials especially chloric organic compound and their misuse effects in environment and human being

  17. Medicinal gold compounds

    International Nuclear Information System (INIS)

    Parish, R.V.; Cottrill, S.M.

    1987-01-01

    A major use of gold compounds in the pharmaceutical industry is for anti-arthritic agents. The disease itself is not understood and little is known about the way in which the drugs act, but detailed pictures of the distribution of gold in the body are available, and some of the relevant biochemistry is beginning to emerge. The purpose of this article is to give a survey of the types of compounds presently employed in medicine, of the distribution of gold in the body which results from their use, and of some relevant chemistry. Emphasis is placed on results obtained in the last few years

  18. Compound semiconductor device physics

    CERN Document Server

    Tiwari, Sandip

    2013-01-01

    This book provides one of the most rigorous treatments of compound semiconductor device physics yet published. A complete understanding of modern devices requires a working knowledge of low-dimensional physics, the use of statistical methods, and the use of one-, two-, and three-dimensional analytical and numerical analysis techniques. With its systematic and detailed**discussion of these topics, this book is ideal for both the researcher and the student. Although the emphasis of this text is on compound semiconductor devices, many of the principles discussed will also be useful to those inter

  19. Prediction of intermetallic compounds

    International Nuclear Information System (INIS)

    Burkhanov, Gennady S; Kiselyova, N N

    2009-01-01

    The problems of predicting not yet synthesized intermetallic compounds are discussed. It is noted that the use of classical physicochemical analysis in the study of multicomponent metallic systems is faced with the complexity of presenting multidimensional phase diagrams. One way of predicting new intermetallics with specified properties is the use of modern processing technology with application of teaching of image recognition by the computer. The algorithms used most often in these methods are briefly considered and the efficiency of their use for predicting new compounds is demonstrated.

  20. Data, Methods, and Theoretical Implications

    Science.gov (United States)

    Hannagan, Rebecca J.; Schneider, Monica C.; Greenlee, Jill S.

    2012-01-01

    Within the subfields of political psychology and the study of gender, the introduction of new data collection efforts, methodologies, and theoretical approaches are transforming our understandings of these two fields and the places at which they intersect. In this article we present an overview of the research that was presented at a National…

  1. Theoretical analysis of rolled joints

    International Nuclear Information System (INIS)

    Sinha, R.K.

    1975-01-01

    A procedure for theoretically analysing the case of an externally restrained sandwich joint formed by a hypothetical uniform hydrostatic expansion process is outlined. Reference is made to a computer program based on this theory. Results illustrating the effect of major joint variables on residual contact pressure are presented and analysed. The applicability and limitations of this theory are discussed. (author)

  2. Theoretical Framework for Robustness Evaluation

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard

    2011-01-01

    This paper presents a theoretical framework for evaluation of robustness of structural systems, incl. bridges and buildings. Typically modern structural design codes require that ‘the consequence of damages to structures should not be disproportional to the causes of the damages’. However, althou...

  3. Supercomputer requirements for theoretical chemistry

    International Nuclear Information System (INIS)

    Walker, R.B.; Hay, P.J.; Galbraith, H.W.

    1980-01-01

    Many problems important to the theoretical chemist would, if implemented in their full complexity, strain the capabilities of today's most powerful computers. Several such problems are now being implemented on the CRAY-1 computer at Los Alamos. Examples of these problems are taken from the fields of molecular electronic structure calculations, quantum reactive scattering calculations, and quantum optics. 12 figures

  4. Theoretical models of DNA flexibility

    Czech Academy of Sciences Publication Activity Database

    Dršata, Tomáš; Lankaš, Filip

    2013-01-01

    Roč. 3, č. 4 (2013), s. 355-363 ISSN 1759-0876 Institutional support: RVO:61388963 Keywords : molecular dynamics simulations * base pair level * indirect readout Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 9.041, year: 2013

  5. Infantilism: Theoretical Construct and Operationalization

    Science.gov (United States)

    Sabelnikova, Y. V.; Khmeleva, N. L.

    2018-01-01

    The aim of this article is to define and operationalize the construct of infantilism. The methods of theoretical research involve analysis and synthesis. Age and content criteria are analyzed for childhood and adulthood. Infantile traits in an adult are described. Results: The characteristics of adult infantilism in the modern world are defined,…

  6. Lightning Talks 2015: Theoretical Division

    Energy Technology Data Exchange (ETDEWEB)

    Shlachter, Jack S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-11-25

    This document is a compilation of slides from a number of student presentations given to LANL Theoretical Division members. The subjects cover the range of activities of the Division, including plasma physics, environmental issues, materials research, bacterial resistance to antibiotics, and computational methods.

  7. Theoretical Approaches to Lignin Chemistry

    OpenAIRE

    Shevchenko, Sergey M.

    1994-01-01

    A critical review is presented of the applications of theoretical methods to the studies of the structure and chemical reactivity of lignin, including simulation of macromolecular properties, conformational calculations, quantum chemical analyses of electronic structure, spectra and chemical reactivity. Modern concepts of spatial organization and chemical reactivity of lignins are discussed.

  8. Theoretical foundations for collaboration engineering

    NARCIS (Netherlands)

    Kolfschoten, G.L.

    2007-01-01

    Collaboration is often presented as the solution to numerous problems in business and society. However, collaboration is challenging, and collaboration support is not an off-the-shelf-product. This research offers theoretical foundations for Collaboration Engineering. Collaboration Engineering is an

  9. Tau decays: A theoretical perspective

    International Nuclear Information System (INIS)

    Marciano, W.J.

    1992-11-01

    Theoretical predictions for various tau decay rates are reviewed. Effects of electroweak radiative corrections are described. Implications for precision tests of the standard model and ''new physics'' searches are discussed. A perspective on the tau decay puzzle and 1-prong problem is given

  10. Theoretical Approaches to Political Communication.

    Science.gov (United States)

    Chesebro, James W.

    Political communication appears to be emerging as a theoretical and methodological academic area of research within both speech-communication and political science. Five complimentary approaches to political science (Machiavellian, iconic, ritualistic, confirmational, and dramatistic) may be viewed as a series of variations which emphasize the…

  11. Structure and bonding of transition metal-boryl compounds. Theoretical study of [(PH3)2(CO)ClOs-BR2] and [(PH3)2(CO)2ClOs-BR2] (BR2 = BH2, BF2, B(OH)2, B(OCH=CHO), Bcat).

    Science.gov (United States)

    Giju, K T; Bickelhaupt, F M; Frenking, G

    2000-10-16

    Quantum chemical DFT calculations using the B3LYP functionals have been carried out for the electronically unsaturated 16 VE five-coordinate osmium boryl-complexes [(PH3)2(CO)ClOs-BR2] and the 18 VE six-coordinate complexes [(PH3)2(CO)2ClOs-BR2] with BR2 = BH2, BF2, B(OH)2, B(OHC=CHO), and Bcat (cat = catecholate O2C6H4). The bonding situation of the Os-BR2 bond was analyzed with the help of the NBO partitioning scheme. The Os-B bond dissociation energies of the 16 VE complexes are very high, and they do not change very much for the different boryl ligands. The 18 VE complexes have only slightly lower bond energies than the 16 VE species. The Os-B bond in both classes of compounds is provided by a covalent sigma-bond which is polarized toward osmium and by strong charge attraction. Os-->B pi-donation is not important for the Os-B binding interactions, except for the Os-BH2 complexes. The stability of the boryl complexes [Os]-BR2 comes mainly from BB pi-donation. The intraligand charge distribution of the BR2 group changes little when the Os-B bond is formed, except for BH2. The CO ligand in [(PH3)2(CO)2ClOs-BR2] which is trans to BR2 has a relatively weak bond to the osmium atom.

  12. Department of Theoretical Physics - Overview

    International Nuclear Information System (INIS)

    Kwiecinski, J.

    1999-01-01

    Full text: Research activity of the Department of Theoretical Physics concerns theoretical high-energy and elementary particle physics, intermediate energy particle physics, theoretical nuclear physics, theory of nuclear matter, theory of quark-gluon plasma and of relativistic heavy-ion collisions, theoretical astrophysics and general physics. There is some emphasis on the phenomenological applications of the theoretical research yet the more formal problems are also considered. The detailed summary of the research projects and of the results obtained in various fields is given in the abstracts. Our Department actively collaborates with other Departments of the Institute as well as with several scientific institutions both in Poland and abroad. In particular members of our Department participate in the EC network which allows mobility of researchers. Several members of our Department have also participated in the research projects funded by the Polish Committee for Scientific Research (KBN). The complete list of grants is listed separately. Besides pure research, members of our Department are also involved in graduate and undergraduate teaching activity both at our Institute as well as at other academic institutions in Cracow. At present five PhD students are working for their degree under supervision of the senior members from the Department. In the last year we have completed our active participation in the educational TEMPUS programme funded by the European Communities. This programme has in particular allowed exchange of students between our Department and the Department of Physics of the University of Durham in the United Kingdom. In 1998 we joined the SOCRATES - ERASMUS project which will make it possible to continue this exchange. (author)

  13. Special Heusler compounds for spintronic applications

    Energy Technology Data Exchange (ETDEWEB)

    Balke, B.

    2007-07-01

    This work emphasizes the potential of Heusler compounds in a wide range of spintronic applications. Using electronic structure calculations it is possible to design compounds for specific applications. Examples for GMR and TMR applications, for spin injection into semiconductors, and for spin torque transfer applications will be shown. After a detailed introduction about spintronics and related materials chapter 5 reports about the investigation of new half-metallic compounds where the Fermi energy is tuned in the middle of the gap to result in more stable compounds for GMR and TMR applications. The bulk properties of the quaternary Heusler alloy Co{sub 2}Mn{sub 1-x}Fe{sub x}Si with the Fe concentration ranging from x=0 to 1 are reported and the results suggest that the best candidate for applications may be found at an iron concentration of about 50%. Due to the effect that in the Co{sub 2}Mn{sub 1-x}Fe{sub x}Si series the transition metal carrying the localized moment is exchanged and this might lead to unexpected effects on the magnetic properties if the samples are not completely homogeneous chapter 6 reports about the optimization of the Heusler compounds for GMR and TMR applications. The structural and magnetic properties of the quaternary Heusler alloy Co{sub 2}FeAl{sub 1-x}Si{sub x} with varying Si concentration are reported. From the combination of experimental (better order for high Si content) and theoretical findings (robust gap at x=0.5) it is concluded that a compound with an intermediate Si concentration close to x=0.5-0.7 would be best suited for spintronic applications, especially for GMR and TMR applications. In chapter 7 the detailed investigation of compounds for spin injection into semiconductors is reported. It is shown that the diluted magnetic semiconductors based on CoTiSb with a very low lattice mismatch among each other are interesting materials for spintronics applications like Spin-LEDs or other spin injection devices. Chapter 8 refers

  14. Optical spectroscopy of f-element compounds

    International Nuclear Information System (INIS)

    Carnall, W.T.

    1978-01-01

    It is noted that the energies and intensities of transitions observed in the optical spectra of lanthanide (Ln) and actinide (An) compounds can typically be measured with a high degree of accuracy. The observed transitions can then be directly represented as upper state energy levels where the structure is induced by the environment. A discussion is presented of the systematic theoretical interpretation of these transitions both in terms of energy level structure and transition probability. Particularly for the trivalent lanthanides and actinides, the detail to which the interpretation can be carried is unique in the periodic table. The electronic structure of organometallic lanthanides and actinides is emphasized in the discussion. It is made clear that this type of ligand does not present any unique interpretive problems. The basic framework of the interpretation is not dependent upon the specific ionic environment. On the other hand, organometallic compounds represent a particularly interesting group in which to study excited state relaxation

  15. Compound floating pivot micromechanisms

    Science.gov (United States)

    Garcia, Ernest J.

    2001-04-24

    A new class of tilting micromechanical mechanisms have been developed. These new mechanisms use compound floating pivot structures to attain far greater tilt angles than are practical using other micromechanical techniques. The new mechanisms are also capable of bi-directional tilt about multiple axes.

  16. Forecasting of superconducting compounds

    International Nuclear Information System (INIS)

    Savitskii, E.M.; Gribulya, V.G.; Kiseleva, N.N.

    1981-01-01

    In forecasting new superconducting intermetallic compounds of the A15 and Mo 3 Se types most promising from the viewpoint of high critical temperature Tsub(c), high critical magnetic fields Hsub(c), and high critical currents and in estimating their transition temperature it is proposed to apply cybernetic methods of computer learning

  17. NATURAL POLYACETYLENE COMPOUNDS

    Directory of Open Access Journals (Sweden)

    A. M. Nasukhova

    2014-01-01

    Full Text Available In article the review of the initial stage of researches of natural polyacetylene compounds is resulted. The high reactionary ability leading to fast oxidation and degradation of these compounds, especially at influence of Uf-light, oxygen of air, pH and other factors, has caused the serious difficulties connected with an establishment of structure and studying of their physical and chemical properties. Therefore the greatest quantity of works of this stage is connected with studying of essential oils of plants from families Apiaceae, Araliaceae, Asteraceae, Campanulaceae, Olacaceae, Pittosporaceae and Santalaceae where have been found out, basically, diacetylene compounds. About development of physical and chemical methods of the analysis of possibility of similar researches have considerably extended. More than 2000 polyacetylenes are known today, from them more than 1100 are found out in plants fam. Asteraceae. Revolution in the field of molecular biology has allowed to study processes of biosynthesis of these compounds intensively.

  18. Aminopropyl thiophene compounds

    International Nuclear Information System (INIS)

    Goodman, M.M.; Knapp, F.F.

    1990-01-01

    This patent describes radiopharmaceuticals useful in brain imaging comprising radiohalogenated thienylethylamine derivatives. The compounds are 5-halo-thiophene-2-isopropyl amines able to cross the blood-brain barrier and be retained for a sufficient length of time to allow the evaluation of regional blood flow by radioimaging of the brain

  19. Aminopropyl thiophene compounds

    Science.gov (United States)

    Goodman, Mark M.; Knapp, Jr., Furn F.

    1990-01-01

    Radiopharmaceuticals useful in brain imaging comprising radiohalogenated thienylethylamine derivatives. The compounds are 5-halo-thiophene-2-isopropyl amines able to cross the blood-brain barrier and be retained for a sufficient length of time to allow the evaluation of regional blood flow by radioimaging of the brain.

  20. Hyperon compound nucleus

    International Nuclear Information System (INIS)

    Yamazaki, Toshimitsu.

    1987-11-01

    The formation of various hypernuclei from K - absorption at rest is discussed from the viewpoints of compound decay of highly excited hypernuclei in contrast to the direct reaction mechanism. Recent (stopped K - , π) experiments at KEK as well as old data of emulsion and bubble chamber experiments are discussed. Some future direction of hypernuclear spectroscopy is suggested. (author)

  1. Toxicology of perfluorinated compounds

    Energy Technology Data Exchange (ETDEWEB)

    Stahl, Thorsten [Hessian State Laboratory, Wiesbaden (Germany); Mattern, Daniela; Brunn, Hubertus [Hessian State Laboratory, Giessen (Germany)

    2011-12-15

    Perfluorinated compounds [PFCs] have found a wide use in industrial products and processes and in a vast array of consumer products. PFCs are molecules made up of carbon chains to which fluorine atoms are bound. Due to the strength of the carbon/fluorine bond, the molecules are chemically very stable and are highly resistant to biological degradation; therefore, they belong to a class of compounds that tend to persist in the environment. These compounds can bioaccumulate and also undergo biomagnification. Within the class of PFC chemicals, perfluorooctanoic acid and perfluorosulphonic acid are generally considered reference substances. Meanwhile, PFCs can be detected almost ubiquitously, e.g., in water, plants, different kinds of foodstuffs, in animals such as fish, birds, in mammals, as well as in human breast milk and blood. PFCs are proposed as a new class of 'persistent organic pollutants'. Numerous publications allude to the negative effects of PFCs on human health. The following review describes both external and internal exposures to PFCs, the toxicokinetics (uptake, distribution, metabolism, excretion), and the toxicodynamics (acute toxicity, subacute and subchronic toxicities, chronic toxicity including carcinogenesis, genotoxicity and epigenetic effects, reproductive and developmental toxicities, neurotoxicity, effects on the endocrine system, immunotoxicity and potential modes of action, combinational effects, and epidemiological studies on perfluorinated compounds). (orig.)

  2. Chemical compounds in teak

    Directory of Open Access Journals (Sweden)

    Fernanda Viana da Silva Leonardo

    2015-09-01

    Full Text Available Quinone compounds are largely generated at extractive fraction of the woods in a complex and variable biological system. The literature has indications for many segments from food industry to pharmaceutical industry. Within the field of industrial use of wood, they are less desirable since they are treated only as incidental substances in production strings of pulp, paper, charcoal, and sawmill. In spite of its small amount, compared to other chemical compounds called essential, these substances have received special attention from researchers revealing a diverse range of offerings to market products textiles, pharmaceuticals, colorants, and other polymers, for which are being tested and employed. Quinones are found in fungi, lichens, and mostly in higher plants. Tectona grandis, usually called teak, is able to biosynthesize anthraquinones, which is a quinone compound, byproduct of secondary metabolism. This species provides wood that is much prized in the furniture sector and can also be exploited for metabolites to supply the market in quinone compounds and commercial development of new technologies, adding value to the plantations of this species within our country.

  3. Teachers’ knowledge for teaching compound interest

    Directory of Open Access Journals (Sweden)

    Craig Pournara

    2013-11-01

    Full Text Available There is increasing acknowledgement that teachers’ knowledge for teaching mathematics is multifaceted and topic specific. Given the paucity of research on the teaching and learning of financial mathematics in general, little can be known about teachers’ knowledge for teaching compound interest. However, since financial mathematics is a component of the school curriculum in South Africa, and an important element of financial literacy more broadly, attention needs to be given to knowledge for teaching financial mathematics, and compound interest in particular. Drawing from a larger study in which the author taught a financial mathematics course to pre-service secondary mathematics teachers, a theoretical elaboration is provided of the underlying mathematics of compound interest, and connections with the world of banking. Based on findings from the study, two key student errors are identified: the over-generalisation of linear thinking in multiplicative scenarios, and the over-generalisation of reversible operations in percentage-change scenarios. Taken together, teachers’ knowledge of relevant mathematics, of the banking context and of learners’ conceptions will contribute to building a knowledge-base for teachers’ knowledge for teaching compound interest.

  4. Material designs and new physical properties in MX- and MMX-chain compounds

    CERN Document Server

    Yamashita, Masahiro

    2014-01-01

    This book details the structures, physical properties, theoretical treatments, applications, and perspectives of MX and MMX chain compounds for chemists and physicists. It also examines various photoinduced phase transitions and their dynamics.

  5. Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

    National Research Council Canada - National Science Library

    Wright, J

    2000-01-01

    ...) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory...

  6. Selenium-75-labelled foliate compounds

    International Nuclear Information System (INIS)

    1974-01-01

    A saturation method to analyze a foliate is presented; it uses competitive reaction of the compound to be measured and of a radioactive-labelled version of this compound with a reagent specific to this compound present in insufficient quantity to combine with the whole of the compound and its labelled version, separation of the bound compound from its non-bound homologue and measurement of the radioactivity concentration in the bound compound, the non-bound compound or both. The radioactive isotope used in the labelled foliate is selenium 75 [fr

  7. Theoretical issues in Spheromak research

    International Nuclear Information System (INIS)

    Cohen, R. H.; Hooper, E.B.; LoDestro, L.L.; Mattor, N.; Pearlstein, L.D.; Ryutov, D.D.

    1997-01-01

    This report summarizes the state of theoretical knowledge of several physics issues important to the spheromak. It was prepared as part of the preparation for the Sustained Spheromak Physics Experiment (SSPX), which addresses these goals: energy confinement and the physics which determines it; the physics of transition from a short-pulsed experiment, in which the equilibrium and stability are determined by a conducting wall (''''flux conserver'''') to one in which the equilibrium is supported by external coils. Physics is examined in this report in four important areas. The status of present theoretical understanding is reviewed, physics which needs to be addressed more fully is identified, and tools which are available or require more development are described. Specifically, the topics include: MHD equilibrium and design, review of MHD stability, spheromak dynamo, and edge plasma in spheromaks

  8. Theoretical Provision of Tax Transformation

    Directory of Open Access Journals (Sweden)

    Feofanova Iryna V.

    2016-05-01

    Full Text Available The article is aimed at defining the questions, giving answers to which is necessary for scientific substantiation of the tax transformation in Ukraine. The article analyzes the structural-logical relationships of the theories, providing substantiation of tax systems and transformation of them. Various views on the level of both the tax burden and the distribution of the tax burden between big and small business have been systematized. The issues that require theoretical substantiation when choosing a model of tax system have been identified. It is determined that shares of both indirect and direct taxes and their rates can be substantiated by calculations on the basis of statistical data. The results of the presented research can be used to develop the algorithm for theoretical substantiation of tax transformation

  9. A course in theoretical physics

    CERN Document Server

    Shepherd, P J

    2013-01-01

    This book is a comprehensive account of five extended modules covering the key branches of twentieth-century theoretical physics, taught by the author over a period of three decades to students on bachelor and master university degree courses in both physics and theoretical physics. The modules cover nonrelativistic quantum mechanics, thermal and statistical physics, many-body theory, classical field theory (including special relativity and electromagnetism), and, finally, relativistic quantum mechanics and gauge theories of quark and lepton interactions, all presented in a single, self-contained volume. In a number of universities, much of the material covered (for example, on Einstein’s general theory of relativity, on the BCS theory of superconductivity, and on the Standard Model, including the theory underlying the prediction of the Higgs boson) is taught in postgraduate courses to beginning PhD students. A distinctive feature of the book is that full, step-by-step mathematical proofs of all essentia...

  10. Quantum mechanics the theoretical minimum

    CERN Document Server

    Susskind, Leonard

    2014-01-01

    From the bestselling author of The Theoretical Minimum, an accessible introduction to the math and science of quantum mechanicsQuantum Mechanics is a (second) book for anyone who wants to learn how to think like a physicist. In this follow-up to the bestselling The Theoretical Minimum, physicist Leonard Susskind and data engineer Art Friedman offer a first course in the theory and associated mathematics of the strange world of quantum mechanics. Quantum Mechanics presents Susskind and Friedman’s crystal-clear explanations of the principles of quantum states, uncertainty and time dependence, entanglement, and particle and wave states, among other topics. An accessible but rigorous introduction to a famously difficult topic, Quantum Mechanics provides a tool kit for amateur scientists to learn physics at their own pace.

  11. Theoretical Fundamentals of Human Factor

    OpenAIRE

    Nicoleta Maria Ienciu

    2012-01-01

    The purpose of this paper is to identify the theoretical approaches presented by the literature on the human factor. In order to achieve such objective we have performed a qualitative research by analyzing the content of several papers published in internationally renowned journals, classified according to the list of journals' ranking provided by the Association of Business Schools (UK), in relation to the theories that have been approached within it. Our findings suggest that from all ident...

  12. Theoretical Foundations of Active Learning

    Science.gov (United States)

    2009-05-01

    I study the informational complexity of active learning in a statistical learning theory framework. Specifically, I derive bounds on the rates of...convergence achievable by active learning , under various noise models and under general conditions on the hypothesis class. I also study the theoretical...advantages of active learning over passive learning, and develop procedures for transforming passive learning algorithms into active learning algorithms

  13. Theoretical value of psychological testing.

    Science.gov (United States)

    Shapiro, David

    2012-01-01

    Apart from their diagnostic value, psychological tests, especially the Rorschach test, have an important theoretical value for understanding psychopathology. They present a picture of a living person, in contrast to a picture of forces and agencies within the person. This rests on 2 advantages of tests over the usual psychiatric and psychoanalytic interviews: Tests are ahistorical and they present information primarily of a formal kind.

  14. Information theoretic description of networks

    Science.gov (United States)

    Wilhelm, Thomas; Hollunder, Jens

    2007-11-01

    We present a new information theoretic approach for network characterizations. It is developed to describe the general type of networks with n nodes and L directed and weighted links, i.e., it also works for the simpler undirected and unweighted networks. The new information theoretic measures for network characterizations are based on a transmitter-receiver analogy of effluxes and influxes. Based on these measures, we classify networks as either complex or non-complex and as either democracy or dictatorship networks. Directed networks, in particular, are furthermore classified as either information spreading and information collecting networks. The complexity classification is based on the information theoretic network complexity measure medium articulation (MA). It is proven that special networks with a medium number of links ( L∼n1.5) show the theoretical maximum complexity MA=(log n)2/2. A network is complex if its MA is larger than the average MA of appropriately randomized networks: MA>MAr. A network is of the democracy type if its redundancy Rdictatorship network. In democracy networks all nodes are, on average, of similar importance, whereas in dictatorship networks some nodes play distinguished roles in network functioning. In other words, democracy networks are characterized by cycling of information (or mass, or energy), while in dictatorship networks there is a straight through-flow from sources to sinks. The classification of directed networks into information spreading and information collecting networks is based on the conditional entropies of the considered networks ( H(A/B)=uncertainty of sender node if receiver node is known, H(B/A)=uncertainty of receiver node if sender node is known): if H(A/B)>H(B/A), it is an information collecting network, otherwise an information spreading network. Finally, different real networks (directed and undirected, weighted and unweighted) are classified according to our general scheme.

  15. Psychotherapy Integration via Theoretical Unification

    Directory of Open Access Journals (Sweden)

    Warren W. Tryon

    2017-01-01

    Full Text Available Meaningful psychotherapy integration requires theoretical unification because psychotherapists can only be expected to treat patients with the same diagnoses similarly if they understand these disorders similarly and if they agree on the mechanisms by which effective treatments work. Tryon (in press has proposed a transtheoretic transdiagnostic psychotherapy based on an Applied Psychological Science (APS clinical orientation, founded on a BioPsychology Network explanatory system that provides sufficient theoretical unification to support meaningful psychotherapy integration. That proposal focused mainly on making a neuroscience argument. This article makes a different argument for theoretical unification and consequently psychotherapy integration. The strength of theories of psychotherapy, like all theory, is to focus on certain topics, goals, and methods. But this strength is also a weakness because it can blind one to alternative perspectives and thereby promote unnecessary competition among therapies. This article provides a broader perspective based on learning and memory that is consistent with the behavioral, cognitive, cognitive-behavioral, psychodynamic, pharmacologic, and Existential/Humanistic/Experiential clinical orientations. It thereby provides a basis for meaningful psychotherapy integration.

  16. Compound semiconductor device modelling

    CERN Document Server

    Miles, Robert

    1993-01-01

    Compound semiconductor devices form the foundation of solid-state microwave and optoelectronic technologies used in many modern communication systems. In common with their low frequency counterparts, these devices are often represented using equivalent circuit models, but it is often necessary to resort to physical models in order to gain insight into the detailed operation of compound semiconductor devices. Many of the earliest physical models were indeed developed to understand the 'unusual' phenomena which occur at high frequencies. Such was the case with the Gunn and IMPATI diodes, which led to an increased interest in using numerical simulation methods. Contemporary devices often have feature sizes so small that they no longer operate within the familiar traditional framework, and hot electron or even quantum­ mechanical models are required. The need for accurate and efficient models suitable for computer aided design has increased with the demand for a wider range of integrated devices for operation at...

  17. Tripolar Mesoionic Compounds

    OpenAIRE

    Shuki, Araki; Jiro, Mizuya; Naomitsu, Aoyama; Yasuo, Butsugan

    1995-01-01

    Tripolar mesoionic compounds have been synthesized by the reaction of (1,3-diphenyltetrazol-5-ylio)cyclopentadienide (or -indenide) with the dicationic ether salts derived from mesoionic olates and trifluoromethanesulfonic anhydride. The structures of the newly prepared mesoionic systems are discussed on the basis of spectroscopic analysis; it is shown that the tripolar [tetrazolium-cyclopentadienide (or indenide)-tetrazolium] canonical structure contributes significantly to the ground state ...

  18. Oligosilanylated Antimony Compounds

    OpenAIRE

    Zitz, Rainer; Gatterer, Karl; Reinhold, Crispin R. W.; M?ller, Thomas; Baumgartner, Judith; Marschner, Christoph

    2015-01-01

    By reactions of magnesium oligosilanides with SbCl3, a number of oligosilanylated antimony compounds were obtained. When oligosilanyl dianions were used, either the expected cyclic disilylated halostibine was obtained or alternatively the formation of a distibine was observed. Deliberate formation of the distibine from the disilylated halostibine was achieved by reductive coupling with C8K. Computational studies of Sb?Sb bond energies, barriers of pyramidal inversion at Sb, and the conformati...

  19. Labelled compounds. (Pt. B)

    International Nuclear Information System (INIS)

    Buncel, E.; Jones, J.R.

    1991-01-01

    Since the end of World War II there has been a tremendous increase in the number of compounds that have been synthesized with radioactive or stable isotopes. They have found application in many diverse fields, so much so, that hardly a single area in pure and applied science has not benefited. Not surprisingly it has been reflected in appearance of related publications. The early proceedings of the Symposia on Advances in Trace Methodology were soon followed by various Euratom sponsored meetings in which methods of preparing and storing labelled compounds featured prominently. In due course a resurgence of interest in stable isotopes, brought about by their greater availability (also lower cost) and partly by development of new techniques such as gas chromatography - mass spectrometry (gc-ms), led to the publication of proceedings of several successful conferences. More recently conferences dealing with the synthesis and applications of isotopes and isotopically labelled compounds have been established on a regular basis. In addition to the proceedings of conferences and journal publications individuals left their mark by producing definitive texts, usually on specific nuclides. Only the classic two volume publication of Murray and Williams (Organic syntheses with isotopes, New York 1985), now over 30 years old and out of print, attempted to do justice to several nuclides. With the large amount of work that has been undertaken since then it seems unlikely that an updated edition could be produced. The alternative strategy was to ask scientists currently active to review specific areas and this is the approach adopted in the present series of monographs. In this way it is intended to cover the broad advances that have been made in the synthesis and applications of isotopes and isotopically labelled compounds in the physical and biomedical sciences. (author). refs.; figs.; tabs

  20. Process for compound transformation

    KAUST Repository

    Basset, Jean-Marie

    2016-12-29

    Embodiments of the present disclosure provide for methods of using a catalytic system to chemically transform a compound (e.g., a hydrocarbon). In an embodiment, the method does not employ grafting the catalyst prior to catalysis. In particular, embodiments of the present disclosure provide for a process of hydrocarbon (e.g., C1 to C20 hydrocarbon) metathesis (e.g., alkane, olefin, or alkyne metathesis) transformation, where the process can be conducted without employing grafting prior to catalysis.

  1. Compound Semiconductor Radiation Detector

    International Nuclear Information System (INIS)

    Kim, Y. K.; Park, S. H.; Lee, W. G.; Ha, J. H.

    2005-01-01

    In 1945, Van Heerden measured α, β and γ radiations with the cooled AgCl crystal. It was the first radiation measurement using the compound semiconductor detector. Since then the compound semiconductor has been extensively studied as radiation detector. Generally the radiation detector can be divided into the gas detector, the scintillator and the semiconductor detector. The semiconductor detector has good points comparing to other radiation detectors. Since the density of the semiconductor detector is higher than that of the gas detector, the semiconductor detector can be made with the compact size to measure the high energy radiation. In the scintillator, the radiation is measured with the two-step process. That is, the radiation is converted into the photons, which are changed into electrons by a photo-detector, inside the scintillator. However in the semiconductor radiation detector, the radiation is measured only with the one-step process. The electron-hole pairs are generated from the radiation interaction inside the semiconductor detector, and these electrons and charged ions are directly collected to get the signal. The energy resolution of the semiconductor detector is generally better than that of the scintillator. At present, the commonly used semiconductors as the radiation detector are Si and Ge. However, these semiconductor detectors have weak points. That is, one needs thick material to measure the high energy radiation because of the relatively low atomic number of the composite material. In Ge case, the dark current of the detector is large at room temperature because of the small band-gap energy. Recently the compound semiconductor detectors have been extensively studied to overcome these problems. In this paper, we will briefly summarize the recent research topics about the compound semiconductor detector. We will introduce the research activities of our group, too

  2. Bronzes and relative compounds

    International Nuclear Information System (INIS)

    Uehlls, A.

    1987-01-01

    Preparation and the crystal structure of bronzes based on complex oxides of transition (Ti, V, Nb, Ta, Mo, W, Re, Ru and etc.) and alkali metals, as well as oxides of some other elements (Sr, In, La and etc.) are described. Peculiarities of formation of the structure of tetragonal, tungsten, molybdenum, vanadium bronzes and their analogs depending on the chemical composition of these compounds are considered

  3. Theoretical studies on core-level spectra of solids

    International Nuclear Information System (INIS)

    Kotani, Akio

    1995-01-01

    I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

  4. Compound Wiretap Channels

    Directory of Open Access Journals (Sweden)

    Shlomo Shamai (Shitz

    2009-01-01

    Full Text Available This paper considers the compound wiretap channel, which generalizes Wyner's wiretap model to allow the channels to the (legitimate receiver and to the eavesdropper to take a number of possible states. No matter which states occur, the transmitter guarantees that the receiver decodes its message and that the eavesdropper is kept in full ignorance about the message. The compound wiretap channel can also be viewed as a multicast channel with multiple eavesdroppers, in which the transmitter sends information to all receivers and keeps the information secret from all eavesdroppers. For the discrete memoryless channel, lower and upper bounds on the secrecy capacity are derived. The secrecy capacity is established for the degraded channel and the semideterministic channel with one receiver. The parallel Gaussian channel is further studied. The secrecy capacity and the secrecy degree of freedom (s.d.o.f. are derived for the degraded case with one receiver. Schemes to achieve the s.d.o.f. for the case with two receivers and two eavesdroppers are constructed to demonstrate the necessity of a prefix channel in encoder design. Finally, the multi-antenna (i.e., MIMO compound wiretap channel is studied. The secrecy capacity is established for the degraded case and an achievable s.d.o.f. is given for the general case.

  5. Antifungal compounds from cyanobacteria.

    Science.gov (United States)

    Shishido, Tânia K; Humisto, Anu; Jokela, Jouni; Liu, Liwei; Wahlsten, Matti; Tamrakar, Anisha; Fewer, David P; Permi, Perttu; Andreote, Ana P D; Fiore, Marli F; Sivonen, Kaarina

    2015-04-13

    Cyanobacteria are photosynthetic prokaryotes found in a range of environments. They are infamous for the production of toxins, as well as bioactive compounds, which exhibit anticancer, antimicrobial and protease inhibition activities. Cyanobacteria produce a broad range of antifungals belonging to structural classes, such as peptides, polyketides and alkaloids. Here, we tested cyanobacteria from a wide variety of environments for antifungal activity. The potent antifungal macrolide scytophycin was detected in Anabaena sp. HAN21/1, Anabaena cf. cylindrica PH133, Nostoc sp. HAN11/1 and Scytonema sp. HAN3/2. To our knowledge, this is the first description of Anabaena strains that produce scytophycins. We detected antifungal glycolipopeptide hassallidin production in Anabaena spp. BIR JV1 and HAN7/1 and in Nostoc spp. 6sf Calc and CENA 219. These strains were isolated from brackish and freshwater samples collected in Brazil, the Czech Republic and Finland. In addition, three cyanobacterial strains, Fischerella sp. CENA 298, Scytonema hofmanni PCC 7110 and Nostoc sp. N107.3, produced unidentified antifungal compounds that warrant further characterization. Interestingly, all of the strains shown to produce antifungal compounds in this study belong to Nostocales or Stigonematales cyanobacterial orders.

  6. Toxic compounds in honey.

    Science.gov (United States)

    Islam, Md Nazmul; Khalil, Md Ibrahim; Islam, Md Asiful; Gan, Siew Hua

    2014-07-01

    There is a wealth of information about the nutritional and medicinal properties of honey. However, honey may contain compounds that may lead to toxicity. A compound not naturally present in honey, named 5-hydroxymethylfurfural (HMF), may be formed during the heating or preservation processes of honey. HMF has gained much interest, as it is commonly detected in honey samples, especially samples that have been stored for a long time. HMF is a compound that may be mutagenic, carcinogenic and cytotoxic. It has also been reported that honey can be contaminated with heavy metals such as lead, arsenic, mercury and cadmium. Honey produced from the nectar of Rhododendron ponticum contains alkaloids that can be poisonous to humans, while honey collected from Andromeda flowers contains grayanotoxins, which can cause paralysis of limbs in humans and eventually leads to death. In addition, Melicope ternata and Coriaria arborea from New Zealand produce toxic honey that can be fatal. There are reports that honey is not safe to be consumed when it is collected from Datura plants (from Mexico and Hungary), belladonna flowers and Hyoscamus niger plants (from Hungary), Serjania lethalis (from Brazil), Gelsemium sempervirens (from the American Southwest), Kalmia latifolia, Tripetalia paniculata and Ledum palustre. Although the symptoms of poisoning due to honey consumption may differ depending on the source of toxins, most common symptoms generally include dizziness, nausea, vomiting, convulsions, headache, palpitations or even death. It has been suggested that honey should not be considered a completely safe food. Copyright © 2013 John Wiley & Sons, Ltd.

  7. Antifungal Compounds from Cyanobacteria

    Directory of Open Access Journals (Sweden)

    Tânia K. Shishido

    2015-04-01

    Full Text Available Cyanobacteria are photosynthetic prokaryotes found in a range of environments. They are infamous for the production of toxins, as well as bioactive compounds, which exhibit anticancer, antimicrobial and protease inhibition activities. Cyanobacteria produce a broad range of antifungals belonging to structural classes, such as peptides, polyketides and alkaloids. Here, we tested cyanobacteria from a wide variety of environments for antifungal activity. The potent antifungal macrolide scytophycin was detected in Anabaena sp. HAN21/1, Anabaena cf. cylindrica PH133, Nostoc sp. HAN11/1 and Scytonema sp. HAN3/2. To our knowledge, this is the first description of Anabaena strains that produce scytophycins. We detected antifungal glycolipopeptide hassallidin production in Anabaena spp. BIR JV1 and HAN7/1 and in Nostoc spp. 6sf Calc and CENA 219. These strains were isolated from brackish and freshwater samples collected in Brazil, the Czech Republic and Finland. In addition, three cyanobacterial strains, Fischerella sp. CENA 298, Scytonema hofmanni PCC 7110 and Nostoc sp. N107.3, produced unidentified antifungal compounds that warrant further characterization. Interestingly, all of the strains shown to produce antifungal compounds in this study belong to Nostocales or Stigonematales cyanobacterial orders.

  8. Compound Wiretap Channels

    Directory of Open Access Journals (Sweden)

    Kramer Gerhard

    2009-01-01

    Full Text Available Abstract This paper considers the compound wiretap channel, which generalizes Wyner's wiretap model to allow the channels to the (legitimate receiver and to the eavesdropper to take a number of possible states. No matter which states occur, the transmitter guarantees that the receiver decodes its message and that the eavesdropper is kept in full ignorance about the message. The compound wiretap channel can also be viewed as a multicast channel with multiple eavesdroppers, in which the transmitter sends information to all receivers and keeps the information secret from all eavesdroppers. For the discrete memoryless channel, lower and upper bounds on the secrecy capacity are derived. The secrecy capacity is established for the degraded channel and the semideterministic channel with one receiver. The parallel Gaussian channel is further studied. The secrecy capacity and the secrecy degree of freedom ( are derived for the degraded case with one receiver. Schemes to achieve the for the case with two receivers and two eavesdroppers are constructed to demonstrate the necessity of a prefix channel in encoder design. Finally, the multi-antenna (i.e., MIMO compound wiretap channel is studied. The secrecy capacity is established for the degraded case and an achievable is given for the general case.

  9. Theoretical and Experimental: The Synthetic and Anion-Binding Properties of Tripodal Salicylaldehyde Derivatives

    Directory of Open Access Journals (Sweden)

    Zhong-Jie Xu

    2016-05-01

    Full Text Available A series of colorimetric anion probes 1–6 containing OH and NO2 groups were synthesized, and their recognition properties toward various anions were investigated by visual observation, ultraviolet–visible spectroscopy, fluorescence, 1H nuclear magnetic resonance titration spectra and theoretical investigation. Nanomaterials of three compounds 2–4 were prepared successfully. Four compounds 3–6 that contain electron-withdrawing substituents showed a high binding ability for AcO−. The host–guest complex formed through a 1:1 binding ratio, and color changes were detectable during the recognition process. Theoretical investigation analysis revealed that an intramolecular hydrogen bond existed in the structures of compounds and the roles of molecular frontier orbitals in molecular interplay. These studies suggested that this series of compounds could be used as colorimetric probes to detect of AcO−.

  10. Nomenclature on an inorganic compound

    International Nuclear Information System (INIS)

    1998-10-01

    This book contains eleven chapters : which mention nomenclature of an inorganic compound with introduction and general principle on nomenclature of compound. It gives the description of grammar for nomenclature such as brackets, diagonal line, asterisk, and affix, element, atom and groups of atom, chemical formula, naming by stoichiometry, solid, neutral molecule compound, ion, a substituent, radical and name of salt, oxo acid and anion on introduction and definition of oxo acid, coordination compound like symbol of stereochemistry , boron and hydrogen compound and related compound.

  11. INFANTILISM: THEORETICAL CONSTRUCT AND OPERATIONALIZATION

    Directory of Open Access Journals (Sweden)

    Yelena V. Sabelnikova

    2016-01-01

    Full Text Available The aim of the presented research is to define and operationalize theoretically the concept of infantilism and its construct. The content of theoretical construct «infantilism» is analyzed. Methods. The methods of theoretical research involve analysis and synthesis. The age and content criteria are analysed in the context of childhood and adulthood. The traits which can be interpreted as adult infantile traits are described. Results. The characteristics of adult infantilism in modern world taking into account the increasing of information flows and socio-economic changes are defined. The definition of the concept «infantilism» including its main features is given. Infantilism is defined as the personal organization including features and models of the previous age period not adequate for the real age stage with emphasis on immaturity of the emotional and volitional sphere. Scientific novelty. The main psychological characteristics of adulthood are described as the reflection, requirement to work and professional activity, existence of professional self-determination, possession of labor skills, need for selfrealization, maturity of the emotional and volitional sphere. As objective adulthood characteristics are considered the following: transition to economic and territorial independence of a parental family, and also development of new social roles, such as a worker, spouse, and parent. Two options of a possible operationalization of concept are allocated: objective (existence / absence in real human life of objective criteria of adulthood and subjective (the self-report on subjective feeling of existence / lack of psychological characteristics of adulthood. Practical significance consists in a construct operationalization of «infantilism» which at the moment has so many interpretations. That operationalization is necessary for the further analysis and carrying out various researches. 

  12. Qualitative methods in theoretical physics

    CERN Document Server

    Maslov, Dmitrii

    2018-01-01

    This book comprises a set of tools which allow researchers and students to arrive at a qualitatively correct answer without undertaking lengthy calculations. In general, Qualitative Methods in Theoretical Physics is about combining approximate mathematical methods with fundamental principles of physics: conservation laws and symmetries. Readers will learn how to simplify problems, how to estimate results, and how to apply symmetry arguments and conduct dimensional analysis. A comprehensive problem set is included. The book will appeal to a wide range of students and researchers.

  13. Interconnection policy: a theoretical survey

    Directory of Open Access Journals (Sweden)

    César Mattos

    2003-01-01

    Full Text Available This article surveys the theoretical foundations of interconnection policy. The requirement of an interconnection policy should not be taken for granted in all circumstances, even considering the issue of network externalities. On the other hand, when it is required, an encompassing interconnection policy is usually justified. We provide an overview of the theory on interconnection pricing that results in several different prescriptions depending on which problem the regulator aims to address. We also present a survey on the literature on two-way interconnection.

  14. Machine learning a theoretical approach

    CERN Document Server

    Natarajan, Balas K

    2014-01-01

    This is the first comprehensive introduction to computational learning theory. The author's uniform presentation of fundamental results and their applications offers AI researchers a theoretical perspective on the problems they study. The book presents tools for the analysis of probabilistic models of learning, tools that crisply classify what is and is not efficiently learnable. After a general introduction to Valiant's PAC paradigm and the important notion of the Vapnik-Chervonenkis dimension, the author explores specific topics such as finite automata and neural networks. The presentation

  15. THEORETICAL CONCEPTIONS OF GEOGRAPHY TEACHERS

    Directory of Open Access Journals (Sweden)

    Eloy Montes Galbán

    2007-11-01

    Full Text Available The main goal of this research was to determine the current theoretical concepts handled by third stage basic education geography teachers. A non experimental descriptive study was made. Data was collected through a semi structured questionnaire. The population was conformed by the teachers who work at the National schools placed in the parishes Raul Leoni and Cacique Mara of Maracaibo city, Zulia State. There is not clarity in regard to the correct handling of the different geographic currents, and the slight notion teachers have leans towards a traditional, descriptive, retrospective memory based conception.

  16. Theoretical studies of combustion dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, J.M. [Emory Univ., Atlanta, GA (United States)

    1993-12-01

    The basic objectives of this research program are to develop and apply theoretical techniques to fundamental dynamical processes of importance in gas-phase combustion. There are two major areas currently supported by this grant. One is reactive scattering of diatom-diatom systems, and the other is the dynamics of complex formation and decay based on L{sup 2} methods. In all of these studies, the authors focus on systems that are of interest experimentally, and for which potential energy surfaces based, at least in part, on ab initio calculations are available.

  17. Protonation sites of aromatic compounds in (+) atmospheric pressure photoionization

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung Hwan; Ahmed, Arif [Dept. of Chemistry, Kyungpoo k National University, Daegu (Korea, Republic of)

    2017-02-15

    Reaction enthalpy of hydrogen transfer reactions of aromatic compounds has been observed to be greatly affected by the exact location of the protonation site. Therefore, to clearly identify the protonation location, each candidate protonation site for 43 aromatic compounds were theoretically determined and their location was compared with that determined based on experimental MS data. Only the basic nitrogen atom is favorable as a protonation site for pyridine-type aromatic compounds, whereas carbon atoms are preferable for the protonation of pyrrole-type compounds. The most favorable protonation sites for aniline or methylated aniline-type aromatic compounds are either the nitrogen atom in the amine group or the carbon atom at the para-position to the amine group. Like pyrrole-type compounds, aromatic compounds with amine groups also favor protonation at the carbon atom instead of at the nitrogen atom. In addition, hydrocarbons having an anthracene structural motif without heteroatoms produced higher or equal percentages of protonated ions compared to that achieved with molecular ions. The results of this study can be used to improve the analyses of aromatic compounds.

  18. Offset Compound Gear Drive

    Science.gov (United States)

    Stevens, Mark A.; Handschuh, Robert F.; Lewicki, David G.

    2010-01-01

    The Offset Compound Gear Drive is an in-line, discrete, two-speed device utilizing a special offset compound gear that has both an internal tooth configuration on the input end and external tooth configuration on the output end, thus allowing it to mesh in series, simultaneously, with both a smaller external tooth input gear and a larger internal tooth output gear. This unique geometry and offset axis permits the compound gear to mesh with the smaller diameter input gear and the larger diameter output gear, both of which are on the same central, or primary, centerline. This configuration results in a compact in-line reduction gear set consisting of fewer gears and bearings than a conventional planetary gear train. Switching between the two output ratios is accomplished through a main control clutch and sprag. Power flow to the above is transmitted through concentric power paths. Low-speed operation is accomplished in two meshes. For the purpose of illustrating the low-speed output operation, the following example pitch diameters are given. A 5.0 pitch diameter (PD) input gear to 7.50 PD (internal tooth) intermediate gear (0.667 reduction mesh), and a 7.50 PD (external tooth) intermediate gear to a 10.00 PD output gear (0.750 reduction mesh). Note that it is not required that the intermediate gears on the offset axis be of the same diameter. For this example, the resultant low-speed ratio is 2:1 (output speed = 0.500; product of stage one 0.667 reduction and stage two 0.750 stage reduction). The design is not restricted to the example pitch diameters, or output ratio. From the output gear, power is transmitted through a hollow drive shaft, which, in turn, drives a sprag during which time the main clutch is disengaged.

  19. Toxicology of alkylmercury compounds.

    Science.gov (United States)

    Aschner, Michael; Onishchenko, Natalia; Ceccatelli, Sandra

    2010-01-01

    Methylmercury is a global pollutant and potent neurotoxin whose abundance in the food chain mandates additional studies on the consequences and mechanisms of its toxicity to the central nervous system. Formulation of our new hypotheses was predicated on our appreciation for (a) the remarkable affinity of mercurials for the anionic form of sulfhydryl (-SH) groups, and (b) the essential role of thiols in protein biochemistry. The present chapter addresses pathways to human exposure of various mercury compounds, highlighting their neurotoxicity and potential involvement in neurotoxic injury and neurodegenerative changes, both in the developing and senescent brain. Mechanisms that trigger these effects are discussed in detail.

  20. Compound composite odontoma

    Directory of Open Access Journals (Sweden)

    S Kailasam

    2012-01-01

    Full Text Available Odontomas are the most common type of odontogenic tumors and generally they are asymptomatic. Frequently, it may interfere with the eruption of the teeth. This is a case report of a compound composite odontoma in a 10-year-old girl, which results in failure of eruption of the permanent upper right central incisor while the contralateral tooth had erupted. A calcified mass was seen in the radiograph and was provisionally diagnosed as odontoma following which the odontoma was enucleated. Routine follow-up was done for more than a year and no recurrence was seen. This case report indicates that early diagnosis and management ensures better prognosis.

  1. Flavour Compounds in Fungi

    DEFF Research Database (Denmark)

    Ravasio, Davide Antonio

    . This selection of strains was used in fermentations with the aim of identifying new interesting flavour producers. Fermentation profiles, volatile analyses, off-flavour identification and resistance to osmotic/oxidative stress have been addressed to highlight new candidates to use for industrial applications....... This resulted in the identification of Wickerhamomyces anomalus and Pichia kluyveri as high producers of esters fruity compounds, which contribute to enhance the complexity of wine and beer product. In addition the strain Debaromyces subglobosus showed high yields of aldehydes and fruity ketones, which...

  2. Research in theoretical nuclear physics

    International Nuclear Information System (INIS)

    Udagawa, T.

    1993-11-01

    This report describes the accomplishments in basic research in nuclear physics carried out by the theoretical nuclear physics group in the Department of Physics at the University of Texas at Austin, during the period of November 1, 1992 to October 31, 1993. The work done covers three separate areas, low-energy nuclear reactions, intermediate energy physics, and nuclear structure studies. Although the subjects are thus spread among different areas, they are based on two techniques developed in previous years. These techniques are a powerful method for continuum-random-phase-approximation (CRPA) calculations of nuclear response and the breakup-fusion (BF) approach to incomplete fusion reactions, which calculation on a single footing of various incomplete fusion reaction cross sections within the framework of direct reaction theories. The approach was developed as a part of a more general program for establishing an approach to describing all different types of nuclear reactions, i.e., complete fusion, incomplete fusion and direct reactions, in a systematic way based on single theoretical framework

  3. Theoretical perspectives on strange physics

    International Nuclear Information System (INIS)

    Ellis, J.

    1983-04-01

    Kaons are heavy enough to have an interesting range of decay modes available to them, and light enough to be produced in sufficient numbers to explore rare modes with satisfying statistics. Kaons and their decays have provided at least two major breakthroughs in our knowledge of fundamental physics. They have revealed to us CP violation, and their lack of flavor-changing neutral interactions warned us to expect charm. In addition, K 0 -anti K 0 mixing has provided us with one of our most elegant and sensitive laboratories for testing quantum mechanics. There is every reason to expect that future generations of kaon experiments with intense sources would add further to our knowledge of fundamental physics. This talk attempts to set future kaon experiments in a general theoretical context, and indicate how they may bear upon fundamental theoretical issues. A survey of different experiments which would be done with an Intense Medium Energy Source of Strangeness, including rare K decays, probes of the nature of CP isolation, μ decays, hyperon decays and neutrino physics is given

  4. Theoretical perspectives on narrative inquiry.

    Science.gov (United States)

    Emden, C

    1998-04-01

    Narrative inquiry is gaining momentum in the field of nursing. As a research approach it does not have any single heritage of methodology and its practitioners draw upon diverse sources of influence. Central to all narrative inquiry however, is attention to the potential of stories to give meaning to people's lives, and the treatment of data as stories. This is the first of two papers on the topic and addresses the theoretical influences upon a particular narrative inquiry into nursing scholars and scholarship. The second paper, Conducting a narrative analysis, describes the actual narrative analysis as it was conducted in this same study. Together, the papers provide sufficient detail for others wishing to pursue a similar approach to do so, or to develop the ideas and procedures according to their own way of thinking. Within this first theoretical paper, perspectives from Jerome Bruner (1987) and Wade Roof (1993) are outlined. These relate especially to the notion of stories as 'imaginative constructions' and as 'cultural narratives' and as such, highlight the profound importance of stories as being individually and culturally meaningful. As well, perspectives on narrative inquiry from nursing literature are highlighted. Narrative inquiry in this instance lies within the broader context of phenomenology.

  5. Antifouling Compounds from Marine Invertebrates.

    Science.gov (United States)

    Qi, Shu-Hua; Ma, Xuan

    2017-08-28

    In this review, a comprehensive overview about the antifouling compounds from marine invertebrates is described. In total, more than 198 antifouling compounds have been obtained from marine invertebrates, specifically, sponges, gorgonian and soft corals.

  6. Antifouling Compounds from Marine Invertebrates

    OpenAIRE

    Qi, Shu-Hua; Ma, Xuan

    2017-01-01

    In this review, a comprehensive overview about the antifouling compounds from marine invertebrates is described. In total, more than 198 antifouling compounds have been obtained from marine invertebrates, specifically, sponges, gorgonian and soft corals.

  7. Positron annihilation in superconducting 123 compounds

    International Nuclear Information System (INIS)

    Peter, M.; Manuel, A.A.; Erb, A.

    1998-01-01

    After a brief review of the theory of angular correlation of positron annihilation radiation (ACAR), the authors illustrate experimental principles and give examples of successful determination of electron momentum density (EMD) and of positron lifetime in solids. The central question which the authors try to answer concerns the contribution of positron spectroscopy to the knowledge and understanding of the new high temperature superconducting oxides. They find that in these oxides also, partially filled bands exist and they can observe parts of their Fermi surface and measure lifetimes in accordance with band theoretical calculations. There are characteristic differences, however. The intensity of the anisotropy of the ACAR signal is below theoretical expectation and signals depend on sample preparation. Recent studies by the Geneva group have concerned dependence of the signals on impurities, on oxygen content and on the thermal history of preparation. Of particular interest are correlations between the variations of these signals and between the variations of structural and transport properties in these substances. Besides deliberate additions of impurities, the Geneva group also reports progress in the preparations of samples of highest purity (barium zirconate crucibles). The alloy series Pr x Y 1-x Ba 2 Cu 3 O 7-δ is of special interest because of exceptional transport properties. The recent positron results on these materials will be presented and commented in the light of theoretical models and in the light of the reported superconductivity of the Pr-compound

  8. Catalytic properties of niobium compounds

    International Nuclear Information System (INIS)

    Tanabe, K.; Iizuka, T.

    1983-04-01

    The catalytic activity and selectivity of niobium compounds including oxides, salts, organometallic compounds and others are outlined. The application of these compounds as catalysts to diversified reactions is reported. The nature and action of niobium catalysts are characteristic and sometimes anomalous, suggesting the necessity of basic research and the potential use as catalysts for important processes in the chemical industry. (Author) [pt

  9. Molecular modeling of inorganic compounds

    National Research Council Canada - National Science Library

    Comba, Peter; Hambley, Trevor W; Martin, Bodo

    2009-01-01

    ... mechanics to inorganic and coordination compounds. Initially, simple metal complexes were modeled, but recently the field has been extended to include organometallic compounds, catalysis and the interaction of metal ions with biological macromolecules. The application of molecular mechanics to coordination compounds is complicated by the numbe...

  10. Organometallic compounds in the environment

    National Research Council Canada - National Science Library

    Craig, P. J

    2003-01-01

    ... of Organometallic Species in the Environment 20 1.10 Stability of Organometallic Compounds in Biological Systems 1.11 G eneral Comments on the Toxicities of Organometallic Compounds 22 1.12 General Considerations on Environmental R eactivity of Organometallic Compounds 24 1.13 Microbial Biotransformation of Metals and M etalloids 25 1.13.1 Introduction 25 1...

  11. Goldenphilicity: Luminescent gold compounds

    International Nuclear Information System (INIS)

    Sansores, L.E.

    2002-01-01

    In the solids and molecules different types of bonds are presented depending on the involved atoms, covalent bonds are common among elements of open shell, where more bond orbitals are filled than anti bond orbitals. It is expected that ionic bonds among closed shell atoms which have charges of opposite sign. Bonds type Van der Waals are presented among molecules which have a bipolar moment. It would not be expected bonds among zero charge species, or more generally with the same nominal charge and in any case the attractive forces would be very small. In fact it is expected that two metallic cations to be repelled each other. There recently is evidence that in organic or organometallic compounds could exist attractive interactions between two cations of the d 8 -d 10 -s 2 families. These bonds are weak but stronger than those of Van der Waals. They are compared with the hydrogen bonds. In this work it was reviewed some examples in which the goldenphilicity plays an important role in the luminescence that the gold complexes present. Examples of mono, bi and trinuclear and the structures that these organometallic compounds could take are examined. (Author)

  12. Theoretical physics 8 statistical physics

    CERN Document Server

    Nolting, Wolfgang

    2018-01-01

    This textbook offers a clear and comprehensive introduction to statistical physics, one of the core components of advanced undergraduate physics courses. It follows on naturally from the previous volumes in this series, using methods of probability theory and statistics to solve physical problems. The first part of the book gives a detailed overview on classical statistical physics and introduces all mathematical tools needed. The second part of the book covers topics related to quantized states, gives a thorough introduction to quantum statistics, followed by a concise treatment of quantum gases. Ideally suited to undergraduate students with some grounding in quantum mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successf...

  13. Theoretical physics 1 classical mechanics

    CERN Document Server

    Nolting, Wolfgang

    2016-01-01

    This textbook offers a clear and comprehensive introduction to classical mechanics, one of the core components of undergraduate physics courses. The book starts with a thorough introduction to the mathematical tools needed, to make this textbook self-contained for learning. The second part of the book introduces the mechanics of the free mass point and details conservation principles. The third part expands the previous to mechanics of many particle systems. Finally the mechanics of the rigid body is illustrated with rotational forces, inertia and gyroscope movement. Ideally suited to undergraduate students in their first year, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series...

  14. Theoretical nuclear and subnuclear physics

    CERN Document Server

    Walecka, John Dirk

    1995-01-01

    This comprehensive text expertly details the numerous theoretical techniques central to the discipline of nuclear physics. It is based on lecture notes from a three-lecture series given at CEBAF (the Continuous Electron Beam Accelerator Facility), where John Dirk Walecka at the time was Scientific Director: "Graduate Quantum Mechanics", "Advanced Quantum Mechanics and Field Theory" and "Special Topics in Nuclear Physics". The primary goal of this text is pedagogical; providing a clear, logical, in-depth, and unifying treatment of many diverse aspects of modern nuclear theory ranging from the non-relativistic many-body problem to the standard model of the strong, electromagnetic, and weak interactions. Four key topics are emphasised in this text: basic nuclear structure, the relativistic nuclear many-body problem, strong-coupling QCD, and electroweak interactions with nuclei. The text is designed to provide graduate students with a basic level of understanding of modern nuclear physics so that they in turn can...

  15. Einstein's impact on theoretical physics

    International Nuclear Information System (INIS)

    Yang, C.N.

    1983-01-01

    There occurred in the early years of this century three conceptual revolutions that profoundly changed Man's understanding of the physical universe: the special theory of relativity (in 1905), the general theory of relativity (1915) and quantum mechanics (1925). Einstein personally was responsible for the first two of these revolutions, and influenced and helped to shape the third. But it is not about his work in these conceptual revolutions that he writes about here. Much has been written about that work already. Instead, he discusses, in general terms, Einstein's insights on the structure of theoretical physics and their relevance to the development of physics in the second half of this century. He divides the discussion into four sections which are, of course, very much related

  16. 'Impulsar': Experimental and Theoretical Investigations

    International Nuclear Information System (INIS)

    Apollonov, V. V.

    2008-01-01

    The Objective of the 'Impulsar' project is to accomplish a circle of experimental, engineering and technological works on creation of a high efficiency laser rocket engine. The project includes many organizations of the rocket industry and Academy of Sciences of Russia. High repetition rate pulse-periodic CO 2 laser system project for launching will be presented. Optical system for 15 MW laser energy delivery and optical matrix of laser engine receiver will by discussed as well. Basic characteristics of the laser-based engine will be compared with theoretical predictions and important stages of further technology implementation (low frequency resonance). Relying on a wide cooperation of different branches of science and industry organizations it is very possible to use the accumulated potential for launching of nano-vehicles during the upcoming 4-5 years

  17. Theoretical Physics Division progress report

    International Nuclear Information System (INIS)

    1989-01-01

    The research areas covered in this report are solid state and quantum physics, theoretical metallurgy, fuel modelling and reactor materials, statistical physics and the theory of fluids. Attention is drawn to a number of items: (i) the application of theories of aerosol behaviour to the interpretation of conditions in the cover-gas space of a fast reactor; (ii) studies in non-linear dynamics, dynamical instabilities and chaotic behaviour covering for example, fluid behaviour in Taylor-Couette experiments, non-linear behaviour in electronic circuits and reaction-diffusion systems; (iii) the development of finite element computational techniques to describe the periodic behaviour of a system after a Hopf bifurcation and in simulating solidification processes; (iv) safety assessment of disposal concepts for low- and intermediate-level radioactive wastes. (U.K.)

  18. Strongly Correlated Systems Theoretical Methods

    CERN Document Server

    Avella, Adolfo

    2012-01-01

    The volume presents, for the very first time, an exhaustive collection of those modern theoretical methods specifically tailored for the analysis of Strongly Correlated Systems. Many novel materials, with functional properties emerging from macroscopic quantum behaviors at the frontier of modern research in physics, chemistry and materials science, belong to this class of systems. Any technique is presented in great detail by its own inventor or by one of the world-wide recognized main contributors. The exposition has a clear pedagogical cut and fully reports on the most relevant case study where the specific technique showed to be very successful in describing and enlightening the puzzling physics of a particular strongly correlated system. The book is intended for advanced graduate students and post-docs in the field as textbook and/or main reference, but also for other researchers in the field who appreciates consulting a single, but comprehensive, source or wishes to get acquainted, in a as painless as po...

  19. Theoretical information reuse and integration

    CERN Document Server

    Rubin, Stuart

    2016-01-01

    Information Reuse and Integration addresses the efficient extension and creation of knowledge through the exploitation of Kolmogorov complexity in the extraction and application of domain symmetry. Knowledge, which seems to be novel, can more often than not be recast as the image of a sequence of transformations, which yield symmetric knowledge. When the size of those transformations and/or the length of that sequence of transforms exceeds the size of the image, then that image is said to be novel or random. It may also be that the new knowledge is random in that no such sequence of transforms, which produces it exists, or is at least known. The nine chapters comprising this volume incorporate symmetry, reuse, and integration as overt operational procedures or as operations built into the formal representations of data and operators employed. Either way, the aforementioned theoretical underpinnings of information reuse and integration are supported.

  20. Solid surfaces : some theoretical aspects

    International Nuclear Information System (INIS)

    Das, M.P.

    1978-01-01

    An appraisal of the current situation concerning some of the theoretical aspects of solid surfaces is presented. First of all the characterization of the surfaces that involves the surface geometry and atomic composition for both the clean and adsorbed surfaces is discussed. Under this, the methods for determining the surface structure (such as low energy electron diffraction, field electron and field ion microscopy, photo emission spectroscopy and atomic scattering) and methods for determining the surface composition by the Auger electron spectroscopy are outlined. In the second part, emphasis is on the electronic structure of the clean and adsorbed surfaces. The measurements of ultra-violet and X-ray photo electron spectra are shown to yield the information about the surface electronic structure. In this context the many body effects such as, shake-up and relaxation energy etc. are discussed. Finally the status of the theory in relation to the experiments on angular resolved and polarization dependent photo emission are presented. (auth.)

  1. THEORETICAL ASPECTS OF FILMMUSIC STUDY

    Directory of Open Access Journals (Sweden)

    Egorova Tatiana K.

    2014-04-01

    Full Text Available In this article, author analyzes the theoretical aspects of the film music study taking into account with modern realities in the development of world film-process and attempts to its scientific understanding. Need for innovation in this area is long overdue, because the existing on this topic nonfiction no longer meets the new aesthetic and art-practical achievements and innovations in the film music development at the XXI century. Related to the phenomenon of music in screen arts a number of new terms and concepts require a certain adjustment as well. Their range of action is not yet fully defined. Author of the article offered her version of their content-semantic interpretation (largely experimental designed to promote new research methods for the film music study.

  2. Plasmon holographic experiments: theoretical framework

    International Nuclear Information System (INIS)

    Verbeeck, J.; Dyck, D. van; Lichte, H.; Potapov, P.; Schattschneider, P.

    2005-01-01

    A theoretical framework is described to understand the results of plasmon holography experiments leading to insight in the meaning of the experimental results and pointing out directions for future experiments. The framework is based on the formalism of mutual intensity to describe how coherence is transferred through an optical system. For the inelastic interaction with the object, an expression for the volume plasmon excitations in a free electron gas is used as a model for the behaviour of aluminium. The formalism leads to a clear graphical intuitive tool for understanding the experiments. It becomes evident that the measured coherence is solely related to the angular distribution of the plasmon scattering in the case of bulk plasmons. After describing the framework, the special case of coherence outside a spherical particle is treated and the seemingly controversial idea of a plasmon with a limited coherence length obtained from experiments is clarified

  3. Theoretical Perspectives on Sibling Relationships

    Science.gov (United States)

    Whiteman, Shawn D.; McHale, Susan M.; Soli, Anna

    2011-01-01

    Although siblings are a fixture of family life, research on sibling relationships lags behind that on other family relationships. To stimulate interest in sibling research and to serve as a guide for future investigations by family scholars, we review four theoretical psychologically oriented perspectives—(a) psychoanalytic-evolutionary, (b) social psychological, (c) social learning, and (d) family-ecological systems—that can inform research on sibling relationships, including perspectives on the nature and influences on developmental, individual, and group differences in sibling relationships. Given that most research on siblings has focused on childhood and adolescence, our review highlights these developmental periods, but we also incorporate the limited research on adult sibling relationships, including in formulating suggestions for future research on this fundamental family relationship. PMID:21731581

  4. ENTREPRENEURIAL LEADERSHIP: A THEORETICAL FRAMEWORK

    Directory of Open Access Journals (Sweden)

    Yusuf ESMER

    2017-12-01

    Full Text Available Today, having just leadership or entrepreneurship qualities by business managers is not enough for success of enterprises. Managers need to have both leadership and entrepreneurship qualities in order to be successful. At this point, the concept of entrepreneurial leadership emerges. Entrepreneurial leadership is a new and modern type of leadership that is a combination of leadership qualities and spirit of entrepreneurship. In addition, entrepreneurial leadership is creating new products, new processes and expansion opportunities in existing businesses, working in social institutions and dealing with ignored social issues, participating in social and political movements, contributing to the change of current services and policies implemented by civil society organizations and governments. In recent times, entrepreneurial leadership has become a new phenomenon in business management that needs to be discussed. In this regard, in this study, the importance of entrepreneurial leadership is emphasized by examining the concept of entrepreneurial leadership within a theoretical framework.

  5. Theoretical microbial ecology without species

    Science.gov (United States)

    Tikhonov, Mikhail

    2017-09-01

    Ecosystems are commonly conceptualized as networks of interacting species. However, partitioning natural diversity of organisms into discrete units is notoriously problematic and mounting experimental evidence raises the intriguing question whether this perspective is appropriate for the microbial world. Here an alternative formalism is proposed that does not require postulating the existence of species as fundamental ecological variables and provides a naturally hierarchical description of community dynamics. This formalism allows approaching the species problem from the opposite direction. While the classical models treat a world of imperfectly clustered organism types as a perturbation around well-clustered species, the presented approach allows gradually adding structure to a fully disordered background. The relevance of this theoretical construct for describing highly diverse natural ecosystems is discussed.

  6. Arnhajm's 'visual thinking': Theoretical (nonfoundation

    Directory of Open Access Journals (Sweden)

    Todorović Milorad V.

    2012-01-01

    Full Text Available In psychology, as in other sciences, surely there are concepts that are not theoretically based and are not consistently thought trough. One of these concepts that has found a significant place in the understanding of artistic creativity and psychology of art overall is Arnheim's term: 'visual perception'. It can be said, as Arnheim does, that any perception is thinking at the same time, all reasoning is also intuition, each observation invention, provided that this approach can be deduced from a psychological theory. Starting from Gestalt psychology that seems to be impossible. Understandably, Arnheim, as Gestalt psychologist, with this term wanted to point out that the whole is different than the sum of its parts. 'A visual thinking' was supposed to add something more to the perceptual experience, a property that the perception does not have. Since Gestalt psychology is not based on the psychic apparatus and deferred system, with different functions and especially those unconscious, it is difficult to talk about the theoretical grounding of this notion. Only after postulating these moments Arnheim could elaborate his view that the process of observing the world is interaction between the properties that certain object provides and observers nature. That 'nature of the observer' can only be viewed within the psychic apparatus. In the creativity (art and science, where it aims to be a basic explanatory principle, 'visual perception' is faced with difficulties such as statements from Goetea and Helmholtz, that what is important and new in their creation was given as a free forethought, and that their knowledge came as something almost complete.

  7. The probabilistic innovation theoretical framework

    Directory of Open Access Journals (Sweden)

    Chris W. Callaghan

    2017-07-01

    Full Text Available Background: Despite technological advances that offer new opportunities for solving societal problems in real time, knowledge management theory development has largely not kept pace with these developments. This article seeks to offer useful insights into how more effective theory development in this area could be enabled. Aim: This article suggests different streams of literature for inclusion into a theoretical framework for an emerging stream of research, termed ‘probabilistic innovation’, which seeks to develop a system of real-time research capability. The objective of this research is therefore to provide a synthesis of a range of diverse literatures, and to provide useful insights into how research enabled by crowdsourced research and development can potentially be used to address serious knowledge problems in real time. Setting: This research suggests that knowledge management theory can provide an anchor for a new stream of research contributing to the development of real-time knowledge problem solving. Methods: This conceptual article seeks to re-conceptualise the problem of real-time research and locate this knowledge problem in relation to a host of rapidly developing streams of literature. In doing so, a novel perspective of societal problem-solving is enabled. Results: An analysis of theory and literature suggests that certain rapidly developing streams of literature might more effectively contribute to societally important real-time research problem solving if these steams are united under a theoretical framework with this goal as its explicit focus. Conclusion: Although the goal of real-time research is as yet not attainable, research that contributes to its attainment may ultimately make an important contribution to society.

  8. Game theoretic considerations for Kenyan health governance ...

    African Journals Online (AJOL)

    Game theoretic considerations for Kenyan health governance. ... theoretic considerations in their practice in order to achieve market-driven competition ... Key words: Game theory, social capital, good governance, health policy, health systems.

  9. Science Academies' Refresher Course on Theoretical Structural ...

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 22; Issue 8. Science Academies' Refresher Course on Theoretical Structural Geology, Crystallography, Mineralogy, Thermodynamics, Experimental Petrology and Theoretical Geophysics. Information and Announcements Volume 22 Issue 8 August 2017 ...

  10. Semiconducting III-V compounds

    CERN Document Server

    Hilsum, C; Henisch, Heinz R

    1961-01-01

    Semiconducting III-V Compounds deals with the properties of III-V compounds as a family of semiconducting crystals and relates these compounds to the monatomic semiconductors silicon and germanium. Emphasis is placed on physical processes that are peculiar to III-V compounds, particularly those that combine boron, aluminum, gallium, and indium with phosphorus, arsenic, and antimony (for example, indium antimonide, indium arsenide, gallium antimonide, and gallium arsenide).Comprised of eight chapters, this book begins with an assessment of the crystal structure and binding of III-V compounds, f

  11. Extended linear chain compounds

    CERN Document Server

    Linear chain substances span a large cross section of contemporary chemistry ranging from covalent polymers, to organic charge transfer com­ plexes to nonstoichiometric transition metal coordination complexes. Their commonality, which coalesced intense interest in the theoretical and exper­ imental solid state physics/chemistry communities, was based on the obser­ vation that these inorganic and organic polymeric substrates exhibit striking metal-like electrical and optical properties. Exploitation and extension of these systems has led to the systematic study of both the chemistry and physics of highly and poorly conducting linear chain substances. To gain a salient understanding of these complex materials rich in anomalous aniso­ tropic electrical, optical, magnetic, and mechanical properties, the conver­ gence of diverse skills and talents was required. The constructive blending of traditionally segregated disciplines such as synthetic and physical organic, inorganic, and polymer chemistry, crystallog...

  12. Theoretical and observational assessments of flare efficiencies

    International Nuclear Information System (INIS)

    Leahey, D.M.; Preston, K.; Strosher, M.

    2000-01-01

    During the processing of hydrocarbon materials, gaseous wastes are flared in an effort to completely burn the waste material and therefore leave behind very little by-products. Complete combustion, however is rarely successful because entrainment of air into the region of combusting gases restricts flame sizes to less than optimum values. The resulting flames are often too small to dissipate the amount of heat associated with complete (100 per cent) combustion efficiency. Flaring, therefore, often results in emissions of gases with more complex molecular structures than just carbon dioxide and water. Polycyclic aromatic hydrocarbons and volatile organic compounds which are indicative of incomplete combustion are often associated with flaring. This theoretical study of flame efficiencies was based on the knowledge of the full range of chemical reactions and associated kinetics. In this study, equations developed by Leahey and Schroeder were used to estimate flame lengths, areas and volumes as functions of flare stack exit velocity, stoichiometric mixing ratio and wind speed. This was followed by an estimate of heats released as part of the combustion process. This was derived from the knowledge of the flame dimensions together with an assumed flame temperature of 1200 K. Combustion efficiencies were then obtained by taking the ratio of estimated actual heat release values to those associated with complete combustion. It was concluded that combustion efficiency decreases significantly with wind speed increases from 1 to 6 m/s. After that initial increase, combustion efficiencies level off at values between 10 to 15 per cent. Propane and ethane were found to burn more efficiently than methane or hydrogen sulfide. 24 refs., 4 tabs., 1 fig., 1 append

  13. Volatile organic compounds

    International Nuclear Information System (INIS)

    Silseth, May Liss

    1998-01-01

    The goal is: Not more emission of volatile organic compounds (VOCs) than necessary. The items discussed in this presentation are the VOCs, how to calculate emission of VOCs, how to reduce or avoid them, and different recovery processes. The largest source of Norwegian emissions of non methane VOCs (NMVOCs) is offshore loading of raw petroleum. Emissions of VOCs should be reduced mainly for two reasons: (1) on sunny days NMVOCs may react with NOx to form ozon and smog close to the surface, (2) ozone and smog close to the surface may be harmful to plants and animals, and they are hazardous to human health. As for the calculation of VOC emissions, the VOCON project will release the calculation program HCGASS in 1999. This project is a cooperative project headed by SINTEF/Marintek

  14. Synthesis of labeled compounds

    International Nuclear Information System (INIS)

    Whaley, T.W.

    1977-01-01

    Intermediate compounds labeled with 13 C included methane, sodium cyanide, methanol, ethanol, and acetonitrile. A new method for synthesizing 15 N-labeled 4-ethylsulfonyl-1-naphthalene-sulfonamide was developed. Studies were conducted on pathways to oleic-1- 13 C acid and a second pathway investigated was based on carbonation of 8-heptadecynylmagnesium bromide with CO 2 to prepare sterolic acid. Biosynthetic preparations included glucose- 13 C from starch isolated from tobacco leaves following photosynthetic incubation with 13 CO 2 and galactose- 13 C from galactosylglycerol- 13 C from kelp. Research on growth of organisms emphasized photosynthetic growth of algae in which all cellular carbon is labeled. Preliminary experiments were performed to optimize the growth of Escherichia coli on sodium acetate- 13 C

  15. Deposition of acidifying compounds

    International Nuclear Information System (INIS)

    Fowler, D.; Cape, J.N.; Sutton, M.A.; Mourne, R.; Hargreaves, K.J.; Duyzer, J.H.; Gallagher, M.W.

    1992-01-01

    Inputs of acidifying compounds to terrestrial ecosystems include deposition of the gases NO 2 , NO, HNO 2 , HNO 3 , NH 3 and SO 2 and the ions NO 3- , NH 4+ , SO 4 2- and H + in precipitation, cloud droplets and particles. Recent research has identified particular ecosystems and regions in which terrestrial effects are closely linked with specific deposition processes. This review paper identifies areas in which important developments have occurred during the last five years and attempts to show which aspects of the subject are most important for policy makers. Amongst the conclusions drawn, the authors advise that current uncertainties in estimates of S and N inputs by dry deposition should be incorporated in critical load calculations, and that, in regions dominated by wet deposition, spatial resolution of total inputs should be improved to match the current scales of information on landscape sensitivity to acidic inputs. 44 refs., 9 figs

  16. Hash functions and information theoretic security

    DEFF Research Database (Denmark)

    Bagheri, Nasoor; Knudsen, Lars Ramkilde; Naderi, Majid

    2009-01-01

    Information theoretic security is an important security notion in cryptography as it provides a true lower bound for attack complexities. However, in practice attacks often have a higher cost than the information theoretic bound. In this paper we study the relationship between information theoretic...

  17. Structure and properties of intermetallic ternary rare earth compounds

    International Nuclear Information System (INIS)

    Casper, Frederick

    2008-01-01

    The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1-4, M representing a late transition metal from groups 8-12, and E belonging to groups 13-15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E=In,Cd,Mg), GdPdSb, GdNiSb, REAuSn (RE=Gd,Er,Tm) and RENiBi (RE=Pr,Sm,Gd-Tm,Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a

  18. Structure and properties of intermetallic ternary rare earth compounds

    Energy Technology Data Exchange (ETDEWEB)

    Casper, Frederick

    2008-12-17

    The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1-4, M representing a late transition metal from groups 8-12, and E belonging to groups 13-15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E=In,Cd,Mg), GdPdSb, GdNiSb, REAuSn (RE=Gd,Er,Tm) and RENiBi (RE=Pr,Sm,Gd-Tm,Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a

  19. Theoretical Crystal-Field Calculations for Rare-Earth Ions in III-V semiconductor Compounds

    Science.gov (United States)

    1991-10-01

    22209 Director Director US Army Electronics Warfare Laboratory Defense Nuclear Agency Attn AMSEL-DD Attn Tech Library Attn AMSEL-DD, J. Charlton 6801...Washougal, WA 98671 Attn SLCHD-NW-TN, Chief Attn SLCHD-NW-TS, Chief Departmento Quimica Fundamental Attn SLCHD-PO, Chief Universidade Federal de

  20. Theoretical Study on Interactions between N-Butylpyridinium Nitrate and Thiophenic Compounds

    International Nuclear Information System (INIS)

    Lue, Renqing; Wang, Shutao; Lu, Yukun; Liu, Dong

    2013-01-01

    By using density functional theory calculations, we have performed a systemic study on the electronic structures and topological properties of interactions between N-butylpyridinium nitrate ([BPY] + [NO 3 ] - ) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of [BPY] + [NO 3 ] - ion pair indicates that hydrogen bonding interactions between oxygen atoms on [NO 3 ] - anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding, π···H-C, and π···π interactions between [BPY] + [NO 3 ] - and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and π···π interactions between [BPY] + [NO 3 ] - and NAP are weak in terms of structural properties and NBO, AIM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid

  1. Theoretical studies of the electronic properties of transition metals and transition metal compounds

    International Nuclear Information System (INIS)

    Alward, J.F. Jr.

    1976-01-01

    An efficient new technique is presented for rapidly determining a near-optimum pseudopotential for use in electronic energy band structure calculations. The electronic energy band structures of TiC and ZrC have been obtained and the corresponding reflectivity spectra are in fair agreement with the data. The TiC wavefunctions have been used to determine the electronic charge distribution in the (100) plane, and the results indicate that there is a net transfer of electronic charge from the titanium atom to the carbon atom. By also calculating the energy band structures of TiN and ZrN, and comparing with the carbide results, it was shown that the rigid-band model is not valid. Using the reflectivity data of Weaver, Lynch, and Olson, the electronic energy band structures of tantalum and vanadium were calculated. The vanadium density of valence states is in good agreement with Eastman's photoemission data. Furthermore, the Ta and V reflectivity spectra have been shown to be in good agreement with the data. Finally, the Fermi surfaces calculated for both Ta and V are in very good agreement with Fermi surface data

  2. Organic compounds containing methoxy and cyanoacrylic acid: Synthesis, characterization, crystal structures, and theoretical studies

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Maddhadi, E.; Dušek, Michal; Fejfarová, Karla; Chow, T.J.

    2015-01-01

    Roč. 60, č. 7 (2015), s. 1019-1026 ISSN 1063-7745 R&D Projects: GA ČR GA15-12653S Institutional support: RVO:68378271 Keywords : photosensitizers * DSSC * x-ray diffraction * DFT calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.561, year: 2015

  3. Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds

    International Nuclear Information System (INIS)

    Palacios, P.; Sanchez, K.; Conesa, J.C.; Fernandez, J.J.; Wahnon, P.

    2007-01-01

    Electronic structure calculations are carried out for CuGaS 2 partially substituted with Ti, V, Cr or Mn to ascertain if some of these systems could provide an intermediate band material able to give a high efficiency photovoltaic cell. Trends in electronic level positions are analyzed and more accurate advanced theory levels (exact exchange or Hubbard-type methods) are used in some cases. The Ti-substituted system seems more likely to yield an intermediate band material with the desired properties, and furthermore seems realizable from the thermodynamic point of view, while those with Cr and Mn might give half-metal structures with applications in spintronics

  4. Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds

    Energy Technology Data Exchange (ETDEWEB)

    Palacios, P [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain); Sanchez, K [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain); Conesa, J C [Instituto de Catalisis y Petroleoquimica, CSIC, Marie Curie 2, Cantoblanco, 28049 Madrid (Spain); Fernandez, J J [Dpt. de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, 28080, Madrid (Spain); Wahnon, P [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain)

    2007-05-31

    Electronic structure calculations are carried out for CuGaS{sub 2} partially substituted with Ti, V, Cr or Mn to ascertain if some of these systems could provide an intermediate band material able to give a high efficiency photovoltaic cell. Trends in electronic level positions are analyzed and more accurate advanced theory levels (exact exchange or Hubbard-type methods) are used in some cases. The Ti-substituted system seems more likely to yield an intermediate band material with the desired properties, and furthermore seems realizable from the thermodynamic point of view, while those with Cr and Mn might give half-metal structures with applications in spintronics.

  5. Theoretical design and discovery of the most-promising, previously overlooked hybrid perovskite compounds

    Energy Technology Data Exchange (ETDEWEB)

    Zunger, Alex [University of Colorado Boulder; Kazmerski, Lawrence [University of Colorado Boulder; Dalpian, Gustavo [University of Colorado Boulder

    2018-03-14

    The material class of hybrid organic-inorganic perovskites (AMX3) has risen rapidly from a virtually unknown material in photovoltaic applications a short 8-years ago into 20-23% efficient thin-film solar cell devices. As promising as this class of materials is, however, there are limitations associated with its poor long-term stability, non-optimal band gap, and the presence of toxic Pb atom on the metalloid site. An Edisonian laboratory exploration (i.e., growth + characterization) via trial-and-error processes of all other candidate materials, is unpractical. Our approach uses high speed computational design and discovery to screen the ‘best of class” candidates based upon optimal functionalities.

  6. Experimental and theoretical studies of a pyrazole-thiazolidin-2,4-di-one hybrid

    Science.gov (United States)

    Mushtaque, Md.; Avecilla, Fernando; Haque, Ashanul; Perwez, Ahmad; Khan, Md. Shahzad; Rizvi, M. Moshahid Alam

    2017-08-01

    The present work describes synthesis, characterization and biological evaluations of a hybrid compound 10 composed of two intriguing scaffolds pyrazole and thiazolidin-2,4-di-one. The title compound was obtained via multi-step reaction and characterized by a number of techniques (viz. IR, UV-Visible, 1H-NMR, 13C-NMR and MS) including X-ray crystallography. The structural and photophysical data of compound 10 were well supported by theoretical calculations performed at density functional (DFT) level. In-vitro anticancer studies on different human cancer cell lines indicated moderate to low activity of the compounds. The molecular target of the compound was predicted through in-silico studies. Finding of the studies are presented herein.

  7. Electron-phonon interaction in Chevrel-phase compounds

    International Nuclear Information System (INIS)

    Rainer, D.; Pobell, F.

    1981-03-01

    Experiments on the electron-phonon interaction in Chevrel-phase compounds (CPC) and a theoretical discussion of their results are presented. The authors particularly discuss measurements of the isotope effect of the transition temperature in Mo 6 Se 8 and SnMo 6 S 8 and tunneling spectroscopy experiments on Cu 1 . 8 Mo 6 S 8 and PbMo 6 S 8 . These investigations have been performed to get information about the strength of the electron-phonon interaction in CPC, and about the question whether there are phonon modes which couple particularly strongly to the electrons in these compounds. (orig./GSCH)

  8. Theory of the isotope effect in superconducting compounds

    International Nuclear Information System (INIS)

    Culetto, F.J.; Rainer, D.

    1978-05-01

    We present a theoretical analysis of the isotope effect on the superconducting transition temperature. Our method is to calculate via formal perturbation theory the response of the transition temperature to small changes of the masses of the various constituents of the compound. We discuss the relation between the isotope effect and various more fundamental parameters in strong coupling superconductors. As illustrative examples, we consider the systems Pd-H(D) alloys and the binary Chevrel phase superconductor Mo 6 Se 8 , and show that analysis of the isotope effect can yield useful information concerning interaction mechanisms in these compounds. (orig.)

  9. Interaction of the cesium cation with meso-octamethylcalix[4]pyrrole: Experimental and theoretical study

    Czech Academy of Sciences Publication Activity Database

    Polášek, Miroslav; Makrlík, E.; Kvíčala, J.; Křížová, Věra; Vaňura, P.

    2017-01-01

    Roč. 670, FEB 2017 (2017), s. 22-26 ISSN 0009-2614 Grant - others:GA MŠk(CZ) 20/2015; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388955 Keywords : Aromatic compounds * Cesium * Electrospray ionization Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.815, year: 2016

  10. Theoretical and experimental study of fenofibrate and simvastatin

    Science.gov (United States)

    Nicolás Vázquez, Inés; Rodríguez-Núñez, Jesús Rubén; Peña-Caballero, Vicente; Ruvalcaba, Rene Miranda; Aceves-Hernandez, Juan Manuel

    2017-12-01

    Fenofibrate, an oral fibrate lipid lowering agent, and simvastatin, which reduces plasma levels of low-density lipoprotein cholesterol, are active pharmaceutical ingredients (APIs), currently in the market. We characterized these APIs by thermal analysis and conducted X-ray powder diffraction techniques. Studies should be carried out in the formulation stage before the final composition of a polypill may be established. Thus, it was found in thermochemical studies that both compounds present no chemical interactions in an equimolar mixture of solid samples at room temperature. Theoretical studies were employed to determine possible interactions between fenofibrate and simvastatin. A very weak intramolecular hydrogen bond is formed between the hydroxyl group (O5H5) of the simvastatin with chlorine and carbonyl group (C11O4, C1O2) of the fenofibrate molecule. These weak energy hydrogen bonds have no effect on the chemical stability of the compounds studied. The results were obtained using Density Functional Theory methods; particularly the BPE1BPE and B3LYP functional and 6-31++G** basis set. The values of energy show good approximation when are compared with similar calculations previously reported. Infrared spectra of monomers and dimers were obtained via theoretical calculations.

  11. Phenolic Analysis and Theoretic Design for Chinese Commercial Wines' Authentication.

    Science.gov (United States)

    Li, Si-Yu; Zhu, Bao-Qing; Reeves, Malcolm J; Duan, Chang-Qing

    2018-01-01

    To develop a robust tool for Chinese commercial wines' varietal, regional, and vintage authentication, phenolic compounds in 121 Chinese commercial dry red wines were detected and quantified by using high-performance liquid chromatography triple-quadrupole mass spectrometry (HPLC-QqQ-MS/MS), and differentiation abilities of principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and orthogonal partial least squares discriminant analysis (OPLS-DA) were compared. Better than PCA and PLS-DA, OPLS-DA models used to differentiate wines according to their varieties (Cabernet Sauvignon or other varieties), regions (east or west Cabernet Sauvignon wines), and vintages (young or old Cabernet Sauvignon wines) were ideally established. The S-plot provided in OPLS-DA models showed the key phenolic compounds which were both statistically and biochemically significant in sample differentiation. Besides, the potential of the OPLS-DA models in deeper sample differentiating of more detailed regional and vintage information of wines was proved optimistic. On the basis of our results, a promising theoretic design for wine authentication was further proposed for the first time, which might be helpful in practical authentication of more commercial wines. The phenolic data of 121 Chinese commercial dry red wines was processed with different statistical tools for varietal, regional, and vintage differentiation. A promising theoretical design was summarized, which might be helpful for wine authentication in practical situation. © 2017 Institute of Food Technologists®.

  12. Studies in theoretical particle physics

    International Nuclear Information System (INIS)

    Kaplan, D.B.

    1991-01-01

    This proposal focuses on research on three distinct areas of particle physics: (1) Nonperturbative QCD. I tend to continue work on analytic modelling of nonperturbative effects in the strong interactions. I have been investigating the theoretical connection between the nonrelativistic quark model and QCD. The primary motivation has been to understand the experimental observation of nonzero matrix elements involving current strange quarks in ordinary matter -- which in the quark model has no strange quark component. This has led to my present work on understanding constituent (quark model) quarks as collective excitations of QCD degrees of freedom. (2) Weak Scale Baryogenesis. A continuation of work on baryogenesis in the early universe from weak interactions. In particular, an investigation of baryogenesis occurring during the weak phase transition through anomalous baryon violating processes in the standard model of weak interactions. (3) Flavor and Compositeness. Further investigation of a new mechanism that I recently discovered for dynamical mass generation for fermions, which naturally leads to a family hierarchy structure. A discussion of recent past work is found in the next section, followed by an outline of the proposed research. A recent publication from each of these three areas is attached to this proposal

  13. Climate Change: a Theoretical Review

    Directory of Open Access Journals (Sweden)

    Muhammad Ishaq-ur Rahman

    2013-01-01

    Full Text Available Climate Change has been undoubtedly the most illustrious environmental issue since late 20th century. But neither the discourse merely emerged during that time, nor it was problematized in the same way since its onset. History of Climate Change discourse reveals that from a purely scientific concern it has turned into a public agenda that is nowadays more inclined to be development problem. Transformations have brought about a complete new paradigm every time. This article presents a theoretical analysis of the Climate Change discourse and to do so it captured the underlying philosophy of the issue using Thomas Kuhn’s well-known thesis of ‘paradigm shift’. In particular it discusses about the crisis that lead the issue towards transformations; explores key perspectives around the crisis thus representation of the issue in the environmental discourse over the time. While this paper establishes that with the beginning of the 21st century, the discourse entered into a new paradigm and will reach to a critical point by the end of 2012, it finally postulates some measures that the discourse might integrate with the existing to advance beyond that point.

  14. THEORETICAL ASPECTS OF SCHOOL TEXTBOOK

    Directory of Open Access Journals (Sweden)

    Sveriene, Audrone

    2006-12-01

    Full Text Available School textbook is an important part of general education. Some theoretical works were written on school textbook theory. The question about textbook concept, structure and functions wasunder the dispute a long time in Lithuania and abroad.The main purpose of this article is to analyse and summarize the experience of researchers school textbook theory from Lithuania and foreign countries. The tasks of article are to determineconcept of textbook, describe the structure and the functions of the textbook. Famous scientists in this field are D. Zujev (Russia, P. Weinbrenner, F. Pingel (Germany, J. Mikk (Estonia, E. B. Johnsen (Norway, A. Choppin (France, F. M. Gerard and X. Roegiers Belgium, R. Bamberger (Austria. There are many interpretations of textbook concept, and different suggestions what is a textbook. In Lithuania the textbook concept was discussed with some specialists of Educational Development Centre and the Ministry of Education and Science. The Requirements on textbook development were approved in Lithuania only in 2003. According to the research litterature, the main aspect of the textbook is to meet the requirements of curriculum. The textbook consists of text, paratext and illustrations. All these parts of the textbook play many functions in education. The main function of the textbook is to motivate students. Other important functions of the textbook are: information, systematisation, coordination, differentiation, guidance education, learning strategy, value education, aesthetical.

  15. Laser induced fusion - theoretical aspects

    International Nuclear Information System (INIS)

    Lawande, S.V.; Gunye, M.R.

    1979-01-01

    The theoretical aspects of thermonuclear fusion induced by laser are discussed. After outlining the basic features and the energetics of laser fusion in the chapter 1, various non-linear mechanisms responsible for an enhanced absorption of laser energy into the plasma and the stimulated scattering processes which hinder the absorption are discussed in the second chapter on laser plasma interactions. The third chapter on gas dynamics and the shock phenomena presents the mathematical formulation of the compression to high densities of the core of the pellet for its implosion. A hydrodynamic model developed to stimulate the evolution of laser heated symmetric plasma is outlined in the chapter four on numerichigly relativistic noninteracting particles, regular bouncing states may occur at high densities, or at high temperatures. The latter case is considered in details for the collapse phase of a hot universe; lepton pair creation may completely decelerate the collapse of a hot hadronic plasma, provided the observational parameters, the Hubble constant Hsub(deg), the matter parameter Ωsub(deg) and the deceleration parameter qsub(deg) satisfy certain constraint conditions

  16. Theoretical Approaches to Nuclear Proliferation

    Directory of Open Access Journals (Sweden)

    Konstantin S. Tarasov

    2015-01-01

    Full Text Available This article analyses discussions between representatives of three schools in the theory of international relations - realism, liberalism and constructivism - on the driving factors of nuclear proliferation. The paper examines major theoretical approaches, outlined in the studies of Russian and foreign scientists, to the causes of nuclear weapons development, while unveiling their advantages and limitations. Much of the article has been devoted to alternative approaches, particularly, the role of mathematical modeling in assessing proliferation risks. The analysis also reveals a variety of different approaches to nuclear weapons acquisition, as well as the absence of a comprehensive proliferation theory. Based on the research results the study uncovers major factors both favoring and impeding nuclear proliferation. The author shows that the lack of consensus between realists, liberals and constructivists on the nature of proliferation led a number of scientists to an attempt to explain nuclear rationale by drawing from the insights of more than one school in the theory of IR. Detailed study of the proliferation puzzle contributes to a greater understating of contemporary international realities, helps to identify mechanisms that are most likely to deter states from obtaining nuclear weapons and is of the outmost importance in predicting short- and long-term security environment. Furthermore, analysis of the existing scientific literature on nuclear proliferation helps to determine future research agenda of the subject at hand.

  17. Cyclotron tubes - a theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Mourier, G

    1980-12-01

    The introduction presents a general discussion of electron cyclotron masers (ECM): resonance, relativistic effects, elementary quantum aspects, the classical relativistic bunching and the optimum value of the electric field. The practical structure - in particular that of the gyrotron - is specified only insofar as it is useful for understanding the following chapters. The main parameters are discussed. Section 2 develops a nonlinear adiabatic or orbital theory of electron motion which alleviates calculations considerably while keeping numerical errors low enough for many practical cases. Its results are compared to a rigorous integration in one case. Other cases show the importance of the electric field profile inside the resonant cavity. Section 3 is devoted to space charge phenomena, and, for the most part, to a linear theory with space charge. In its limited range of validity (low-energy electrons), the theory indicates a strong impact of space charge for low a.c. fields and exhibits a pure beam instability. Section 4 is devoted to circuit equations with emphasis on the special features of cavities consisting of a long waveguide near cutoff. The conclusion indicates some trends of gyrotron development and corresponding theoretical problems.

  18. TSTA compound cryopump

    International Nuclear Information System (INIS)

    Batzer, T.H.; Patrick, R.E.; Call, W.R.

    1980-01-01

    The Tritium System Test Assembly (TSTA), at the Los Alamos Scientific Laboratory, is intended to demonstrate realistic fuel supply and cleanup scenarios for future fusion reactors. The vacuum pumps must be capable of handling large quantities of reactor exhaust gases consisting largely of mixtures of hydrogen and helium isotopes. Cryocondensing pumps will not pump helium at 4.2 K; while cryosorption pumps using molecular sieves or charcoal have good helium pumping speed, the adsorbent clogs with condensed hydrogen while pumping mixtures of both. A solution to this problem is a compound design whereby the first stage condenses the hydrogen and the second, or sorption, stage pumps the helium. The TSTA pump designed at Lawrence Livermore National Laboratory uses argon gas to cryotrap the helium in the helium-hydrogen mixture. The argon is sprayed directly onto the 4.2 K surface at a rate proportional to the helium flow rate, permitting continuous pumping of the helium-hydrogen mixtures in a single-stage pump. However, the possibility of differential desorption as a first stage in the TSTA gas separation cycle required the inclusion of a first-stage hydrogen isotope condenser. The design, performance, and operating characteristics are discussed

  19. Pluto's Nonvolatile Chemical Compounds

    Science.gov (United States)

    Grundy, William M.; Binzel, Richard; Cook, Jason C.; Cruikshank, Dale P.; Dalle Ore, Cristina M.; Earle, Alissa M.; Ennico, Kimberly; Jennings, Donald; Howett, Carly; Kaiser, Ralf-Ingo; Linscott, Ivan; Lunsford, A. W.; Olkin, Catherine B.; Parker, Alex Harrison; Parker, Joel Wm.; Philippe, Sylvain; Protopapa, Silvia; Quirico, Eric; Reuter, D. C.; Schmitt, Bernard; Singer, Kelsi N.; Spencer, John R.; Stansberry, John A.; Stern, S. Alan; Tsang, Constantine; Verbiscer, Anne J.; Weaver, Harold A.; Weigle, G. E.; Young, Leslie

    2016-10-01

    Despite the migration of Pluto's volatile ices (N2, CO, and CH4) around the surface on seasonal timescales, the planet's non-volatile materials are not completely hidden from view. They occur in a variety of provinces formed over a wide range of timescales, including rugged mountains and chasms, the floors of mid-latitude craters, and an equatorial belt of especially dark and reddish material typified by the informally named Cthulhu Regio. NASA's New Horizons probe observed several of these regions at spatial resolutions as fine as 3 km/pixel with its LEISA imaging spectrometer, covering wavelengths from 1.25 to 2.5 microns. Various compounds that are much lighter than the tholin-like macromolecules responsible for the reddish coloration, but that are not volatile at Pluto surface temperatures such as methanol (CH3OH) and ethane (C2H6) have characteristic absorption bands within LEISA's wavelength range. This presentation will describe their geographic distributions and attempt to constrain their origins. Possibilities include an inheritance from Pluto's primordial composition (the likely source of H2O ice seen on Pluto's surface) or ongoing production from volatile precursors through photochemistry in Pluto's atmosphere or through radiolysis on Pluto's surface. New laboratory data inform the analysis.This work was supported by NASA's New Horizons project.

  20. Affixation and compounding in Hakka

    OpenAIRE

    Ungsitipoonporn, Siriopen

    2014-01-01

    This paper aims to present the internal structures of words in the Hakka language. Similar to other languages, affixation and compounding are outstanding in Hakka. In general, prefixes and suffixes are bound morphemes which do not occur independently, but in Hakka they sometimes appear as independent forms. Apart from single words, identifying compound words is of particular interest. Compound nouns can be made up of two or three words (characters) which ...

  1. Uncertainties and understanding of experimental and theoretical results regarding reactions forming heavy and superheavy nuclei

    Science.gov (United States)

    Giardina, G.; Mandaglio, G.; Nasirov, A. K.; Anastasi, A.; Curciarello, F.; Fazio, G.

    2018-02-01

    Experimental and theoretical results of the PCN fusion probability of reactants in the entrance channel and the Wsur survival probability against fission at deexcitation of the compound nucleus formed in heavy-ion collisions are discussed. The theoretical results for a set of nuclear reactions leading to formation of compound nuclei (CNs) with the charge number Z = 102- 122 reveal a strong sensitivity of PCN to the characteristics of colliding nuclei in the entrance channel, dynamics of the reaction mechanism, and excitation energy of the system. We discuss the validity of assumptions and procedures for analysis of experimental data, and also the limits of validity of theoretical results obtained by the use of phenomenological models. The comparison of results obtained in many investigated reactions reveals serious limits of validity of the data analysis and calculation procedures.

  2. The synthesis, characterization and theoretical study of nano tetrabuthylammonium trichloroiodoaluminate (III

    Directory of Open Access Journals (Sweden)

    shahriar Ghammamy

    2012-10-01

    Full Text Available There is provided a nano aluminate complex that has a quaternary ammonium cation. This nano system has an equal molar ratio of Al to N that has been prepared by reaction of an organic salt R+X- such as [(CH34NBr], and a Lewis acid such as AlCl3, compounds. The synthesized compound was characterized by IR, Mass, X-Ray diffraction measurements. In addition, the structure of synthesized compound was optimized at the theoretical level of the Moller-Plesser perturbations of the second order (MP2, with LanL2DZ basis set and molecular specifications such as band length and angle were extracted using Gaussian 98 program. Theoretical data show good agreement with the experimental result.

  3. Compound FDTD method for silicon photonics

    Directory of Open Access Journals (Sweden)

    Abbas Olyaee

    2011-09-01

    Full Text Available Attempt to manufacture photonics devices on silicon requires theoretical and numerical prediction. This essay presents Compound FDTD (C-FDTD method for comprehensive simulation of silicon photonics devices. Although this method is comprehensive, it maintains conventional Yee algorithm. The method involves variation of refractive index due to nonlinear effects. With the help of this simulator, refractive index change due to free-carriers created through two photon absorption and Kerr effect in silicon waveguide is considered. Results indicate how to choose pump pulse shape to optimum operation of active photonics devices. Also conductivity variation of Si waveguide due to change in free-carrier density is studied. By considering variations in conductivity profile, we are able to design better schemes for sweep free carriers away with reverse bias or nonlinear photovoltaic effect for fast devices and Raman amplifiers.

  4. Natural compounds with herbicidal activity

    Directory of Open Access Journals (Sweden)

    Mariano Fracchiolla

    2007-12-01

    Full Text Available Research about phytotoxic activity of natural compounds could lead both to find new herbicidal active ingredients and to plan environmental friendly weed control strategies. Particularly, living organisms could be a source of compounds that are impossible, for their complexity, to synthesize artificially. More over, they could have alternative sites of action respect to the known chemical herbicides and, due to their origin, they should be more environmental safe. Many living organism, such as bacteria, fungi, insects, lichens and plants, are able to produce bioactive compounds. They generally are secondary metabolites or simply waste molecules. In this paper we make a review about these compounds, highlighting potential and constraints.

  5. Natural compounds with herbicidal activity

    Directory of Open Access Journals (Sweden)

    Pasquale Montemurro

    2011-02-01

    Full Text Available Research about phytotoxic activity of natural compounds could lead both to find new herbicidal active ingredients and to plan environmental friendly weed control strategies. Particularly, living organisms could be a source of compounds that are impossible, for their complexity, to synthesize artificially. More over, they could have alternative sites of action respect to the known chemical herbicides and, due to their origin, they should be more environmental safe. Many living organism, such as bacteria, fungi, insects, lichens and plants, are able to produce bioactive compounds. They generally are secondary metabolites or simply waste molecules. In this paper we make a review about these compounds, highlighting potential and constraints.

  6. Theoretical investigations on plasma centrifuges

    International Nuclear Information System (INIS)

    Hong, S.H.

    1978-01-01

    The theoretical analysis of the steady-state dynamics of plasma centrifuges is dealt with to understand the physics of rotating plasmas and their feasibility for isotope separation. The centrifuge systems under consideration employ cylindrical gas discharge chambers with externally-applied axial magnetic fields. The cathode and anode are symmetric about the cylinder axis and arranged in such a way for each system, i.e., (1) two ring electrodes of different radii in the chamber end plates or (2) two ring electrodes embedded in the mantle of the cylinder. They produce converging and/or diverging current density field lines, which intersect the external magnetic field under a nonvanishing angle. The associated Lorentz forces set the plasma, which is produced through an electrical discharge, into rotation around the cylinder axis. Three boundary-value problems for the coupled partial differential equations of the centrifuge fields are formulated, respectively, on the basis of the magnetogasdynamic equations. The electric field, electrostatic potential, current density, induced magnetic field, and velocity distributions are discussed in terms of the Hartmann number, the Hall coefficient, and the magnetic Reynolds number. The plasma centrifuge analyses presented show that the speeds of plasma rotation up to the order of 10 4 m/sec are achievable at typical conditions. The associated centrifugal forces produce a significant spatial isotope separation, which is somewhat reduced in the viscous boundary layers at the centrifuge walls. The speeds of plasma rotation increase with increasing Hartmann number and Hall coefficient. For small Hall coefficient, the induced azimuthal magnetic field does not affect the plasma rotation. For large volumes of rotating isotope mixtures, a multidischarge centrifuge can be constructed by setting up a large number of centrifuge systems in series

  7. Theoretical aspects of fracture mechanics

    Science.gov (United States)

    Atkinson, C.; Craster, R. V.

    1995-03-01

    In this review we try to cover various topics in fracture mechanics in which mathematical analysis can be used both to aid numerical methods and cast light on key features of the stress field. The dominant singular near crack tip stress field can often be parametrized in terms of three parameters K(sub I), K(sub II) and K(sub III) designating three fracture modes each having an angular variation entirely specified for the stress tensor and displacement vector. These results and contact zone models for removing the interpenetration anomaly are described. Generalizations of the above results to viscoelastic media are described. For homogeneous media with constant Poisson's ratio the angular variation of singular crack tip stresses and displacements are shown to be the same for all time and the same inverse square root singularity as occurs in the elastic medium case is found (this being true for a time varying Poisson ratio too). Only the stress intensity factor varies through time dependence of loads and relaxation properties of the medium. For cracks against bimaterial interfaces both the stress singularity and angular form evolve with time as a function of the time dependent properties of the bimaterial. Similar behavior is identified for sharp notches in viscoelastic plates. The near crack tip behavior in material with non-linear stress strain laws is also identified and stress singularities classified in terms of the hardening exponent for power law hardening materials. Again for interface cracks the near crack tip behavior requires careful analysis and it is shown that more than one singular term may be present in the near crack tip stress field. A variety of theory and applications is presented for inhomogeneous elastic media, coupled thermoelasticity etc. Methods based on reciprocal theorems and dual functions which can also aid in getting awkward singular stress behavior from numerical solutions are also reviewed. Finally theoretical calculations of fiber

  8. Competitive Analysis for Online Leasing Problem with Compound Interest Rate

    OpenAIRE

    Yang, Xingyu; Zhang, Weiguo; Xu, Weijun; Zhang, Yong

    2011-01-01

    We introduce the compound interest rate into the continuous version of the online leasing problem and discuss the generalized model by competitive analysis. On the one hand, the optimal deterministic strategy and its competitive ratio are obtained; on the other hand, a nearly optimal randomized strategy is constructed and a lower bound for the randomized competitive ratios is proved by Yao's principle. With the help of numerical examples, the theoretical results show that the interest rate pu...

  9. A tetrakis(amido)phosphonium cation containing 2-pyridyl ( Py ...

    Indian Academy of Sciences (India)

    less basic reagents in these reactions did not lead to any deprotonation which .... the crystal of 1·NO3 which unequivocally supports its existence in the .... by the pyridyl amino segments may have played a vital role in neutralizing the internal ...

  10. Organoclays with Carbosilane Dendrimers Containing Ammonium or Phosphonium Groups.

    Czech Academy of Sciences Publication Activity Database

    Müllerová, Monika; Šabata, Stanislav; Matoušek, J.; Kormunda, M.; Holubová, J.; Bálková, R.; Petričkovič, Roman; Koštejn, M.; Kupčík, Jaroslav; Fajgar, Radek; Strašák, Tomáš

    2018-01-01

    Roč. 42, č. 2 (2018), s. 1187-1196 ISSN 1144-0546 Institutional support: RVO:67985858 Keywords : organic -inorganic nanocomposites * layered silicates * thermal-stability Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 3.269, year: 2016

  11. Hydrogen storage in lithium hydride: A theoretical approach

    Science.gov (United States)

    Banger, Suman; Nayak, Vikas; Verma, U. P.

    2018-04-01

    First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

  12. Antimicrobial compounds in tears.

    Science.gov (United States)

    McDermott, Alison M

    2013-12-01

    The tear film coats the cornea and conjunctiva and serves several important functions. It provides lubrication, prevents drying of the ocular surface epithelia, helps provide a smooth surface for refracting light, supplies oxygen and is an important component of the innate defense system of the eye providing protection against a range of potential pathogens. This review describes both classic antimicrobial compounds found in tears such as lysozyme and some more recently identified such as members of the cationic antimicrobial peptide family and surfactant protein-D as well as potential new candidate molecules that may contribute to antimicrobial protection. As is readily evident from the literature review herein, tears, like all mucosal fluids, contain a plethora of molecules with known antimicrobial effects. That all of these are active in vivo is debatable as many are present in low concentrations, may be influenced by other tear components such as the ionic environment, and antimicrobial action may be only one of several activities ascribed to the molecule. However, there are many studies showing synergistic/additive interactions between several of the tear antimicrobials and it is highly likely that cooperativity between molecules is the primary way tears are able to afford significant antimicrobial protection to the ocular surface in vivo. In addition to effects on pathogen growth and survival some tear components prevent epithelial cell invasion and promote the epithelial expression of innate defense molecules. Given the protective role of tears a number of scenarios can be envisaged that may affect the amount and/or activity of tear antimicrobials and hence compromise tear immunity. Two such situations, dry eye disease and contact lens wear, are discussed here. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Resistance and Renewal in Theoretical Psychology

    DEFF Research Database (Denmark)

    psychology, resistance and renewal, form the overall theme for a selection of theoretical papers that is framed — in this iteration of the International Society for Theoretical Psychology's (ISTP) proceedings — by reflections on the 30 year history of the ISTP as well as by considerations of the future....... The diversity and creativity of the work undertaken within theoretical psychology is further exemplified by papers on the history of the ISTP and theoretical psychology, a new paradigm for functional disorders, experimental introspection and techniques of self, the performativity of psychological science......Theoretical psychologists continue to challenge psychology, related disciplines and the work of other theoretical psychologists through a wide variety of activities that include conceptual clarification and creative theorizing. In many cases, these activities are experienced by the relevant...

  14. Influence of the substituents on the electronic and electrochemical properties of a new square-planar nickel-bis(quinoxaline-6,7-dithiolate) system: synthesis, spectroscopy, electrochemistry, crystallography, and theoretical investigation.

    Science.gov (United States)

    Bolligarla, Ramababu; Reddy, Samala Nagaprasad; Durgaprasad, Gummadi; Sreenivasulu, Vudagandla; Das, Samar K

    2013-01-07

    We describe the synthesis, crystal structures, electronic absorption spectra, and electrochemistry of a series of square-planar nickel-bis(quinoxaline-6,7-dithiolate) complexes with the general formula [Bu(4)N](2)[Ni(X(2)6,7-qdt)(2)], where X = H (1a), Ph (2a), Cl (3), and Me (4). The solution and solid-state electronic absorption spectral behavior and electrochemical properties of these compounds are strongly dependent on the electron donating/accepting nature of the substituent X, attached to the quinoxaline-6,7-dithiolate ring in the system [Bu(4)N](2)[Ni(X(2)6,7-qdt)(2)]. Particularly, the charge transfer (CT) transition bands observed in the visible region are greatly affected by the electronic nature of the substituent. A possible explanation for this influence of the substituents on electronic absorption and electrochemistry is described based on highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) gaps, which is further supported by ground-state electronic structure calculations. In addition to this, the observed CT bands in all the complexes are sensitive to the solvent polarity. Interestingly, compounds 1a, 2a, 3, and 4 undergo reversible oxidation at very low oxidation potentials appearing at E(1/2) = +0.12 V, 0.033 V, 0.18 V, and 0.044 V vs Ag/AgCl, respectively, in MeOH solutions, corresponding to the respective couples [Ni(X(2)6,7-qdt)(2)](-)/[Ni(X(2)6,7-qdt)(2)](2-). Compounds 1a, 3, and 4 have been characterized unambiguously by single crystal X-ray structural analysis; compound 2a could not be characterized by single crystal X-ray structure determination because of the poor quality of the concerned crystals. Thus, we have synthesized the tetraphenyl phosphonium salt of the complex anion of 2a, [PPh(4)](2)[Ni(Ph(2)6,7-qdt)(2)]·3DMF (2b) for its structural characterization.

  15. Parameters and error of a theoretical model

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.; Swiatecki, W.

    1986-09-01

    We propose a definition for the error of a theoretical model of the type whose parameters are determined from adjustment to experimental data. By applying a standard statistical method, the maximum-likelihoodlmethod, we derive expressions for both the parameters of the theoretical model and its error. We investigate the derived equations by solving them for simulated experimental and theoretical quantities generated by use of random number generators. 2 refs., 4 tabs

  16. II-VI semiconductor compounds

    CERN Document Server

    1993-01-01

    For condensed matter physicists and electronic engineers, this volume deals with aspects of II-VI semiconductor compounds. Areas covered include devices and applications of II-VI compounds; Co-based II-IV semi-magnetic semiconductors; and electronic structure of strained II-VI superlattices.

  17. Compound-heterozygous Marfan syndrome

    NARCIS (Netherlands)

    van Dijk, F. S.; Hamel, B. C.; Hilhorst-Hofstee, Y.; Mulder, B. J. M.; Timmermans, J.; Pals, G.; Cobben, J. M.

    2009-01-01

    We report two families in which the probands have compound-heterozygous Marfan syndrome (MFS). The proband of family I has the R2726W FBN1 mutation associated with isolated skeletal features on one allele and a pathogenic FBN1 mutation on the other allele. The phenotype of the compound-heterozygous

  18. Radioactive decay and labeled compounds

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    This chapter on radioactive decay and labeled compounds has numerous intext equations and worked, sample problems. Topics covered include the following: terms and mathematics of radioactive decay; examples of calculations; graphs of decay equations; radioactivity or activity; activity measurements; activity decay; half-life determinations; labeled compounds. A 20 problem set is also included. 1 ref., 4 figs., 1 tab

  19. Radiolysis of other organic compounds

    International Nuclear Information System (INIS)

    Pikaev, A.K.

    1986-01-01

    Peculiarities of radiolysis of organic halogen, phosphorus, sulfur and nitrogen (including amines, amides, nitriles et al.) compounds in liquid phase are discussed. Intermediate and stable finish products of radiolysis of the given compounds, properties and radiochemical yields of these products are considered

  20. Xenobiotic organic compounds in wastewater

    DEFF Research Database (Denmark)

    Eriksson, Eva; Baun, Anders; Henze, Mogens

    2002-01-01

    hundred of XOCs, among them mainly originating from hygiene products: chlorophenols, detergents and phthalates. Several compounds not deriving from hygiene products were also identified e.g. flame-retardants and drugs. A environmental hazard identification showed that a large number of compounds with high...

  1. Methodology, theoretical framework and scholarly significance: An ...

    African Journals Online (AJOL)

    Methodology, theoretical framework and scholarly significance: An overview ... AFRICAN JOURNALS ONLINE (AJOL) · Journals · Advanced Search ... Keywords: Legal Research, Methodology, Theory, Pedagogy, Legal Training, Scholarship ...

  2. Devices for collecting chemical compounds

    Science.gov (United States)

    Scott, Jill R; Groenewold, Gary S

    2013-12-24

    A device for sampling chemical compounds from fixed surfaces and related methods are disclosed. The device may include a vacuum source, a chamber and a sorbent material. The device may utilize vacuum extraction to volatilize the chemical compounds from a fixed surface so that they may be sorbed by the sorbent material. The sorbent material may then be analyzed using conventional thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) instrumentation to determine presence of the chemical compounds. The methods may include detecting release and presence of one or more chemical compounds and determining the efficacy of decontamination. The device may be useful in collection and analysis of a variety of chemical compounds, such as residual chemical warfare agents, chemical attribution signatures and toxic industrial chemicals.

  3. THEORETICAL FOUNDATIONS EFFICIENT MASS VALUATION

    Directory of Open Access Journals (Sweden)

    Koshel A.

    2016-08-01

    Full Text Available In the article the theoretical basis for determining the effectiveness of mass valuation of land in present-day conditions are described. The concept defenitsy effect and effectiveness as economic categories and their classification values for mass valuation of land are presented. The effectiveness of mass valuation of land in the settlements defines the structure of local budget and economic activities undertaken by local authorities on the basis of the results of the mass appraisal of real estate. Mass valuation is regular and it is characterized by high degree of standardization of procedures and a significant increase in the role of statistical methods for processing data related to the use of the most significant factors influencing the parameters of the object to its cost, as well as the need to determine the value of the objective laws change equivalent, which is only possible when using economic and mathematical methods and statistical analysis. Quality control results of mass valuation carried out principally in other ways, as obtained by applying statistical machine results can be checked as soon statistical methods. This shows the relevance of research topic and lack of elaboration for Ukraine problems of efficiency of mass land valuation. Scientific research conducted through the use of the dialectical method and techniques of abstraction, comparative analysis and synthesis, the article various models and methods of valuation of land for taxation purposes are analyzed. In addition, the group explored methods used, comparisons, and more. In economic theory and practice problems and determine the effect of efficiency aimed at profit is quite relevant. Economists consider cost-effectiveness, such as economic efficiency. In this case, the production can be attributed to the activities to conduct and organization of mass valuation of land. This pushes many different positions on criteria and indicators of economic efficiency, the

  4. Multi-angle compound imaging

    DEFF Research Database (Denmark)

    Jespersen, Søren Kragh; Wilhjelm, Jens Erik; Sillesen, Henrik

    1998-01-01

    This paper reports on a scanning technique, denoted multi-angle compound imaging (MACI), using spatial compounding. The MACI method also contains elements of frequency compounding, as the transmit frequency is lowered for the highest beam angles in order to reduce grating lobes. Compared to conve......This paper reports on a scanning technique, denoted multi-angle compound imaging (MACI), using spatial compounding. The MACI method also contains elements of frequency compounding, as the transmit frequency is lowered for the highest beam angles in order to reduce grating lobes. Compared...... to conventional B-mode imaging MACI offers better defined tissue boundaries and lower variance of the speckle pattern, resulting in an image with reduced random variations. Design and implementation of a compound imaging system is described, images of rubber tubes and porcine aorta are shown and effects...... on visualization are discussed. The speckle reduction is analyzed numerically and the results are found to be in excellent agreement with existing theory. An investigation of detectability of low-contrast lesions shows significant improvements compared to conventional imaging. Finally, possibilities for improving...

  5. Science Academies' Refresher Course on Theoretical Structural ...

    Indian Academy of Sciences (India)

    A course on Theoretical Structural Geology, Crystallography, Mineralogy, Thermodynamics, Exper- imental Petrology and Theoretical Geophysics will be conducted in the Jallahalli Campus under the aegis of Indian Academy of Sciences during 20th November to 4th December, 2017. University lec- turers, Research ...

  6. Basic course in theoretical physics. Vol. 1

    International Nuclear Information System (INIS)

    Dietze, H.D.

    1973-01-01

    This book is the first volume of an edition of two volumes which concern theoretical physics. In this volume the mechanics of a point mass, electric and magnetic fields, and the mechanics of two point, masses, rig: 1 bodies, and deformable 50 lids are considered. This book is suited for students who want to get some fundamental knowledge of theoretical physics. (HSI)

  7. Finite Element Analysis of Walking Beam of a New Compound Adjustment Balance Pumping Unit

    Science.gov (United States)

    Wu, Jufei; Wang, Qian; Han, Yunfei

    2017-12-01

    In this paper, taking the designer of the new compound balance pumping unit beam as our research target, the three-dimensional model is established by Solid Works, the load and the constraint are determined. ANSYS Workbench is used to analyze the tail and the whole of the beam, the stress and deformation are obtained to meet the strength requirements. The finite element simulation and theoretical calculation of the moment of the center axis beam are carried out. The finite element simulation results are compared with the calculated results of the theoretical mechanics model to verify the correctness of the theoretical calculation. Finally, the finite element analysis is consistent with the theoretical calculation results. The theoretical calculation results are preferable, and the bending moment value provides the theoretical reference for the follow-up optimization and research design.

  8. Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers.

    Science.gov (United States)

    Drooghaag, Xavier; Marchand-Brynaert, Jacqueline; Champagne, Benoît; Liégeois, Vincent

    2010-09-16

    The synthesis and the separation of the four stereoisomers of 2,4,6,8,10-pentamethylundecane (PMU) are described together with their characterization by Raman spectroscopy. In parallel, theoretical calculations of the Raman and vibrational Raman optical activity (VROA) spectra are reported and analyzed in relation with the recorded spectra. A very good agreement is found between the experimental and theoretical spectra. The Raman spectra are also shown to be less affected by the change of configuration than the VROA spectra. Nevertheless, by studying the overlap between the theoretical Raman spectra, we show clear relationships between the spectral fingerprints and the structures displaying a mixture of the TGTGTGTG conformation of the (4R,6s,8S)-PMU (isotactic compound) with the TTTTTTTT conformation of the (4R,6r,8S)-PMU (syndiotactic compound). Then, the fingerprints of the VROA spectra of the five conformers of the (4R,8R)-PMU have been related to the fingerprints of the regular (TG)(N) isotactic compound as a function of the torsion angles. Since the (TT)(N) syndiotactic compound has no VROA signatures, the VROA spectroscopy is very sensitive to the helical structures, as demonstrated here.

  9. EPR investigations on technetium compounds

    International Nuclear Information System (INIS)

    Abram, U.; Munze, R.; Kirmse, R.; Stach, J.

    1986-01-01

    Stimulated by the widespread use of the isotope /sup 99m/Tc in the field of nuclear medicine, there has been a substantial growth of interest in the chemistry of this man-made element. A particular need emerges for analytical methods allowing solution investigations of coordination compounds of technetium with low substance use. Considering these facts, Electron Paramagnetic Resonance Spectroscopy (EPR) appears to be a very suitable method because only very small amounts of the compounds are needed (lower than 1 mg). The resulting spectra give information regarding the valence state, symmetry and bonding properties of the compounds under study

  10. DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

    Directory of Open Access Journals (Sweden)

    Mohammed Bourass

    2016-09-01

    Full Text Available In this work, theoretical study by using the DFT method on eleven conjugated compounds based on thienopyrazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. Second, we are interested to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships. The study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.

  11. Industrial uses of boron compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pastor, H [Eurotungstene; Thevenot, F

    1978-06-01

    A review includes a section on the use in the chemical industry of some transition-metal borides as heterogeneous catalysts in the hydrogenation and dehydrogenation of organic compounds and in fuel cells.

  12. The demise of compound houses

    DEFF Research Database (Denmark)

    Andreasen, Jørgen; Eskemose Andersen, Jørgen

    2006-01-01

    of compound housing and analyses the advantages and disadvantages of life within such housing in Kumasi. Issues of privacy, image and communal life are usually cited by occupants dissatiesfied with life in compound houses, and the difficulty of extending them without spoiling the open spaces...... perceptions of what is acceptable urban life to the growing cohort of young African households. In addition, there is a need to explore innovative forms of tenure in order to secure the majority of Kumasi's population access to land for housing.......The compound house has long provided the accomodation required by low income households in West African cities. In Kumasi, Ghana, evidence suggests that no new compounds are being built. Instead, the city is being ringed by relatively affluent villa-style development while neighbourhoods dominated...

  13. Detection of chlorinated aromatic compounds

    Science.gov (United States)

    Ekechukwu, A.A.

    1996-02-06

    A method for making a composition for measuring the concentration of chlorinated aromatic compounds in aqueous fluids, and an optical probe for use with the method are disclosed. The composition comprises a hydrophobic polymer matrix, preferably polyamide, with a fluorescent indicator uniformly dispersed therein. The indicator fluoresces in the presence of the chlorinated aromatic compounds with an intensity dependent on the concentration of these compounds in the fluid of interest, such as 8-amino-2-naphthalene sulfonate. The probe includes a hollow cylindrical housing that contains the composition in its distal end. The probe admits an aqueous fluid to the probe interior for exposure to the composition. An optical fiber transmits excitation light from a remote source to the composition while the indicator reacts with chlorinated aromatic compounds present in the fluid. The resulting fluorescence light signal is reflected to a second optical fiber that transmits the light to a spectrophotometer for analysis. 5 figs.

  14. Third Symposium on Macrocyclic Compounds

    International Nuclear Information System (INIS)

    1979-01-01

    At the Third Symposium on Macrocyclic Compounds there were sessions on facilitated transport, analytical applications, organic synthesis and reactions, phase transfer catalysis, and metal complexation. Abstracts of the individual presentations are included

  15. Quality control of labelled compounds

    International Nuclear Information System (INIS)

    Matucha, M.

    1979-01-01

    Some advantages and disadvantages of methods used for quality control of organic labelled compounds (1 31 I, 14 C) are shortly discussed. The methods used are electrophoresis, ultraviolet and infrared spectrometry, radiogas and thin-layer chromatography. (author)

  16. Compound cueing in free recall

    Science.gov (United States)

    Lohnas, Lynn J.; Kahana, Michael J.

    2013-01-01

    According to the retrieved context theory of episodic memory, the cue for recall of an item is a weighted sum of recently activated cognitive states, including previously recalled and studied items as well as their associations. We show that this theory predicts there should be compound cueing in free recall. Specifically, the temporal contiguity effect should be greater when the two most recently recalled items were studied in contiguous list positions. A meta-analysis of published free recall experiments demonstrates evidence for compound cueing in both conditional response probabilities and inter-response times. To help rule out a rehearsal-based account of these compound cueing effects, we conducted an experiment with immediate, delayed and continual-distractor free recall conditions. Consistent with retrieved context theory but not with a rehearsal-based account, compound cueing was present in all conditions, and was not significantly influenced by the presence of interitem distractors. PMID:23957364

  17. Compound cuing in free recall.

    Science.gov (United States)

    Lohnas, Lynn J; Kahana, Michael J

    2014-01-01

    According to the retrieved context theory of episodic memory, the cue for recall of an item is a weighted sum of recently activated cognitive states, including previously recalled and studied items as well as their associations. We show that this theory predicts there should be compound cuing in free recall. Specifically, the temporal contiguity effect should be greater when the 2 most recently recalled items were studied in contiguous list positions. A meta-analysis of published free recall experiments demonstrates evidence for compound cuing in both conditional response probabilities and interresponse times. To help rule out a rehearsal-based account of these compound cuing effects, we conducted an experiment with immediate, delayed, and continual-distractor free recall conditions. Consistent with retrieved context theory but not with a rehearsal-based account, compound cuing was present in all conditions, and was not significantly influenced by the presence of interitem distractors.

  18. Crystallographic properties of fertilizer compounds

    Energy Technology Data Exchange (ETDEWEB)

    Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.

    1991-02-01

    This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.

  19. Polishing compound for plastic surfaces

    Science.gov (United States)

    Stowell, M.S.

    1991-01-01

    This invention is comprised of a polishing compound for plastic materials. The compound includes approximately by approximately by weight 25 to 80 parts at least one petroleum distillate lubricant, 1 to 12 parts mineral spirits, 50 to 155 parts abrasive paste, and 15 to 60 parts water. Preferably, the compound includes approximately 37 to 42 parts at least one petroleum distillate lubricant, up to 8 parts mineral spirits, 95 to 110 parts abrasive paste, and 50 to 55 parts water. The proportions of the ingredients are varied in accordance with the particular application. The compound is used on PLEXIGLAS{trademark}, LEXAN{trademark}, LUCITE{trademark}, polyvinyl chloride (PVC), and similar plastic materials whenever a smooth, clear polished surface is desired.

  20. Phenolic Compounds in Brassica Vegetables

    Directory of Open Access Journals (Sweden)

    Pablo Velasco

    2010-12-01

    Full Text Available Phenolic compounds are a large group of phytochemicals widespread in the plant kingdom. Depending on their structure they can be classified into simple phenols, phenolic acids, hydroxycinnamic acid derivatives and flavonoids. Phenolic compounds have received considerable attention for being potentially protective factors against cancer and heart diseases, in part because of their potent antioxidative properties and their ubiquity in a wide range of commonly consumed foods of plant origin. The Brassicaceae family includes a wide range of horticultural crops, some of them with economic significance and extensively used in the diet throughout the world. The phenolic composition of Brassica vegetables has been recently investigated and, nowadays, the profile of different Brassica species is well established. Here, we review the significance of phenolic compounds as a source of beneficial compounds for human health and the influence of environmental conditions and processing mechanisms on the phenolic composition of Brassica vegetables.

  1. Radiation curable hydantoin diacrylate compounds

    International Nuclear Information System (INIS)

    Seltzer, R.; DiPrima, J.F.

    1979-01-01

    The diacrylate compounds are liquid at room temperature, easily processable as adhesives, casting and laminating resins and when cured possess excellent resistance to water. These compositions are easily cured exposure to ionizing radiations

  2. Inorganic, coordination and organometallic compounds

    International Nuclear Information System (INIS)

    Jursik, F.

    1978-01-01

    Separation of cations and anions of inorganic, coordination and metalloorganic compounds by the method of liquid column chromatography is considered. Common scheme of multicomponent cation mixture is suggesteed. Separation conditions, adsrbents, eluents, pH value solution concenstration, elution rate are also suggested. Separation of rare earth elements Cs, Be, Cd, Te, Th, U, Mo, Re, V, Ru, Zr, In compounds is considered as an example of liquid column chromatography application. Data on column chromatography application are summarized in a table

  3. Compound Odontoma in young girl

    Directory of Open Access Journals (Sweden)

    Nurwahida Nurwahida

    2017-08-01

    Full Text Available Introduction. Odontomas are the most common type of odontogenic tumors and generally they are asymptomatic. These tumors are formed from enamel and dentin, and can have variable amounts of cement and pulp tissues. According to radiographic, microscopic, and clinical features, two types of odontomas are recognized: Complex and compound odontomas. Complex odontomas occur mostly in the posterior part of the mandible and compound odontomas in the anterior maxilla. Case Report. A young girl patient, 9 years old came to Department of Oral and Maxillofacial Surgery with a slow growing and asymptomatic swelling in her left posterior mandible for 5 years in his history taking. The panoramic radiograph show  a radioopacity and radiolucent lesion at the lower second molar region, with well-corticated limits. An insisional biopsi   confirmed  as compound odontoma. The surgery  performed with simple enucleation and curettage under general anaesthesia. Discussion. Compound odontomas are usually located in the anterior maxilla, over the crowns of unerupted teeth, or between the roots of erupted teeth. In this case report, Compound odontomas are found in the posterior mandible. Conclusion. Compound odontomas in the posterior mandible is a rare. The treatment of odontomas depends on the size of the lesion. The early diagnosis, the treatment of choice is conservative surgical enucleation and curettage and prognosis is excellent.

  4. Theoretical and experimental investigations of frustrated pyrochlore magnets

    International Nuclear Information System (INIS)

    Champion, John Dickon Mathison

    2001-01-01

    This thesis describes the investigation of frustrated magnetic systems based on the pyrochlore lattice of corner-sharing tetrahedra. Monte Carlo simulations and analytical calculations have been performed on a pyrochlore ferromagnet with local (111) easy-axis anisotropy related to the problem of 'spin ice'. The anisotropy-temperature-magnetic field phase diagram was determined. It contained a tricritical point as well as features related to some real ferroelectrics. A pyrochlore antiferromagnet with local (111) easy-plane anisotropy was studied by Monte Carlo simulation. A general expression for its degenerate ground states was discovered and normal- modes out of the ground states were calculated. Both systems are frustrated yet have a long-range ordered state at low temperature. The degeneracy lifting observed is discussed as well as the reasons for its presence. The rare-earth titanate series Ln 2 Ti 2 O 7 (Ln = rare earth), crystallizes in the Fd3-barm space group, with the magnetic ions situated on the 16c sites which constitute the pyrochlore lattice. Crystal-field effects are known to play a significant role in the frustration observed in these compounds. Powder neutron diffraction was performed on gadolinium and erbium titanate. Both systems are frustrated antiferromagnets yet show long-range magnetic order at ∼ 1 K and ∼ 1.2 K respectively. The magnetic structures of both these compounds have been determined by powder neutron diffraction techniques and related to other theoretical results as well as the theoretical results of the author. Further neutron scattering experiments on the 'spin ice' materials Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 are also described. (author)

  5. Magnetism in RRhGe (R = Tb, Dy, Er, Tm): An experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Sachin [Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076 (India); Suresh, K.G., E-mail: suresh@phy.iitb.ac.in [Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076 (India); Nigam, A.K. [Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400005 (India); Lukoyanov, A.V. [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, Yekaterinburg 620137 (Russian Federation); Ural Federal University, Yekaterinburg 620002 (Russian Federation)

    2015-08-15

    Highlights: • RRhGe (R = Tb, Dy, Er, Tm) compounds show low temperature antiferromagnetic ordering. • All compounds show field induced metamagnetic transitions. • Some of these compounds show large magnetocaloric effect and magnetoresistance. • Change of sign in MR take place on temperature variation. - Abstract: RRhGe (R = Tb, Dy, Er, Tm) compounds have been studied by different experimental probes and theoretical ab initio calculations. These compounds show very interesting magnetic and transport properties. All the compounds are antiferromagnetic with some of them showing spin-reorientation transition at low temperatures. The magnetocaloric effect estimated from magnetization data shows high values in all these compounds. Magnetoresistance is negative near the ordering temperatures and positive at low temperatures. The electronic structure calculations accounting for electronic correlations in the 4f rare-earth shell reveal the closeness of the antiferromagnetic ground state and other types of magnetic orderings in the rare-earth sublattice. These calculations are also in agreement with the experimental results.

  6. Robust recognition via information theoretic learning

    CERN Document Server

    He, Ran; Yuan, Xiaotong; Wang, Liang

    2014-01-01

    This Springer Brief represents a comprehensive review of information theoretic methods for robust recognition. A variety of information theoretic methods have been proffered in the past decade, in a large variety of computer vision applications; this work brings them together, attempts to impart the theory, optimization and usage of information entropy.The?authors?resort to a new information theoretic concept, correntropy, as a robust measure and apply it to solve robust face recognition and object recognition problems. For computational efficiency,?the brief?introduces the additive and multip

  7. Toward a Theoretical Framework for Information Science

    Directory of Open Access Journals (Sweden)

    Amanda Spink

    2000-01-01

    Full Text Available Information Science is beginning to develop a theoretical framework for the modeling of users’ interactions with information retrieval (IR technologies within the more holistic context of human information behavior (Spink, 1998b. This paper addresses the following questions: (1 What is the nature of Information Science? and (2 What theoretical framework and model is most appropriate for Information Science? This paper proposes a theoretical framework for Information Science based on an explication of the processes of human information coordinating behavior and information feedback that facilitate the relationship between human information behavior and human interaction with information retrieval (IR technologies (Web, digital libraries, etc..

  8. A Set Theoretical Approach to Maturity Models

    DEFF Research Database (Denmark)

    Lasrado, Lester; Vatrapu, Ravi; Andersen, Kim Normann

    2016-01-01

    characterized by equifinality, multiple conjunctural causation, and case diversity. We prescribe methodological guidelines consisting of a six-step procedure to systematically apply set theoretic methods to conceptualize, develop, and empirically derive maturity models and provide a demonstration......Maturity Model research in IS has been criticized for the lack of theoretical grounding, methodological rigor, empirical validations, and ignorance of multiple and non-linear paths to maturity. To address these criticisms, this paper proposes a novel set-theoretical approach to maturity models...

  9. International Conference on Theoretical and Computational Physics

    CERN Document Server

    2016-01-01

    Int'l Conference on Theoretical and Computational Physics (TCP 2016) will be held from August 24 to 26, 2016 in Xi'an, China. This Conference will cover issues on Theoretical and Computational Physics. It dedicates to creating a stage for exchanging the latest research results and sharing the advanced research methods. TCP 2016 will be an important platform for inspiring international and interdisciplinary exchange at the forefront of Theoretical and Computational Physics. The Conference will bring together researchers, engineers, technicians and academicians from all over the world, and we cordially invite you to take this opportunity to join us for academic exchange and visit the ancient city of Xi’an.

  10. Game theoretic approaches for spectrum redistribution

    CERN Document Server

    Wu, Fan

    2014-01-01

    This brief examines issues of spectrum allocation for the limited resources of radio spectrum. It uses a game-theoretic perspective, in which the nodes in the wireless network are rational and always pursue their own objectives. It provides a systematic study of the approaches that can guarantee the system's convergence at an equilibrium state, in which the system performance is optimal or sub-optimal. The author provides a short tutorial on game theory, explains game-theoretic channel allocation in clique and in multi-hop wireless networks and explores challenges in designing game-theoretic m

  11. When VSEPR fails: experimental and theoretical investigations of the behavior of alkaline-earth-metal acetylides.

    Science.gov (United States)

    Guino-o, Marites A; Alexander, Jacob S; McKee, Michael L; Hope, Håkon; Englich, Ulrich B; Ruhlandt-Senge, Karin

    2009-11-09

    The synthesis, structural, and spectral characterization as well as a theoretical study of a family of alkaline-earth-metal acetylides provides insights into synthetic access and the structural and bonding characteristics of this group of highly reactive compounds. Based on our earlier communication that reported unusual geometry for a family of triphenylsilyl-substituted alkaline-earth-metal acetylides, we herein present our studies on an expanded family of target derivatives, providing experimental and theoretical data to offer new insights into the intensively debated theme of structural chemistry in heavy alkaline-earth-metal chemistry.

  12. Finite-Size Effects in Single Chain Magnets: An Experimental and Theoretical Study

    Science.gov (United States)

    Bogani, L.; Caneschi, A.; Fedi, M.; Gatteschi, D.; Massi, M.; Novak, M. A.; Pini, M. G.; Rettori, A.; Sessoli, R.; Vindigni, A.

    2004-05-01

    The problem of finite-size effects in s=1/2 Ising systems showing slow dynamics of the magnetization is investigated introducing diamagnetic impurities in a Co2+-radical chain. The static magnetic properties have been measured and analyzed considering the peculiarities induced by the ferrimagnetic character of the compound. The dynamic susceptibility shows that an Arrhenius law is observed with the same energy barrier for the pure and the doped compounds while the prefactor decreases, as theoretically predicted. Multiple spin reversal has also been investigated.

  13. Theoretical Investigation of Bismuth-Based Semiconductors for Photocatalytic Applications

    KAUST Repository

    Laradhi, Shaikhah

    2017-11-01

    Converting solar energy to clean fuel has gained remarkable attention as an emerged renewable energy resource but optimum efficiency in photocatalytic applications has not yet been reached. One of the dominant factors is designing efficient photocatalytic semiconductors. The research reveals a theoretical investigation of optoelectronic properties of bismuth-based metal oxide and oxysulfide semiconductors using highly accurate first-principles quantum method based on density functional theory along with the range-separated hybrid HSE06 exchange-correlation functional. First, bismuth titanate compounds including Bi12TiO20, Bi4Ti3O12, and Bi2Ti2O7 were studied in a combined experimental and theoretical approach to prove its photocatalytic activity under UV light. They have unique bismuth layered structure, tunable electronic properties, high dielectric constant and low electron and effective masses in one crystallographic direction allowing for good charge separation and carrier diffusion properties. The accuracy of the investigation was determined by the good agreement between experimental and theoretical values. Next, BiVO4 with the highest efficiency for oxygen evolution was investigated. A discrepancy between the experimental and theoretical bandgap was reported and inspired a systematic study of all intrinsic defects of the material and the corresponding effect on the optical and transport properties. A candidate defective structure was proposed for an efficient photocatalytic performance. To overcome the carrier transport limitation, a mild hydrogen treatment was also introduced. Carrier lifetime was enhanced due to a significant reduction of trap-assisted recombination, either via passivation of deep trap states or reduction of trap state density. Finally, an accurate theoretical approach to design a new family of semiconductors with enhanced optoelectronic properties for water splitting was proposed. We simulated the solid solutions Bi1−xRExCuOS (RE = Y, La

  14. Set-theoretic methods in control

    CERN Document Server

    Blanchini, Franco

    2015-01-01

    The second edition of this monograph describes the set-theoretic approach for the control and analysis of dynamic systems, both from a theoretical and practical standpoint.  This approach is linked to fundamental control problems, such as Lyapunov stability analysis and stabilization, optimal control, control under constraints, persistent disturbance rejection, and uncertain systems analysis and synthesis.  Completely self-contained, this book provides a solid foundation of mathematical techniques and applications, extensive references to the relevant literature, and numerous avenues for further theoretical study. All the material from the first edition has been updated to reflect the most recent developments in the field, and a new chapter on switching systems has been added.  Each chapter contains examples, case studies, and exercises to allow for a better understanding of theoretical concepts by practical application. The mathematical language is kept to the minimum level necessary for the adequate for...

  15. Eighteenth annual West Coast theoretical chemistry conference

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-05-01

    Abstracts are presented from the eighteenth annual west coast theoretical chemistry conference. Topics include molecular simulations; quasiclassical simulations of reactions; photodissociation reactions; molecular dynamics;interface studies; electronic structure; and semiclassical methods of reactive systems.

  16. Theoretical clarity is not “Manicheanism”

    DEFF Research Database (Denmark)

    Hjørland, Birger

    2011-01-01

    It is argued that in order to establish a new theoretical approach to information science it is necessary to express disagreement with some established views. The “social turn” in information science is not just exemplified in relation to the works of Marcia Bates but in relation to many different...... researchers in the field. Therefore it should not be taken personally, and the debate should focus on the substance. Marcia Bates has contributed considerably to information science. In spite of this some of her theoretical points of departure may be challenged. It is important to seek theoretical clarity...... and this may involve a degree of schematic confrontation that should not be confused with theoretical one-sidedness, “Manicheanism” or lack of respect....

  17. improving utilization of conceptual and theoretical framework

    African Journals Online (AJOL)

    DR. MRS. AKPABIO

    KEYWORDS: Conceptual, Framework, Nursing, Research, Theoretical. INTRODUCTION ... frameworks, define the concepts in the framework and apply them .... abstraction; clinical utility and perspective on the issues of interest. Thus, before ...

  18. Studies In Theoretical High Energy Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Keung, Wai Yee [Univ. of Illinois, Chicago, IL (United States)

    2017-07-01

    This is a final technical report for grant no. DE-SC0007948 describing research activities in theoretical high energy physics at University of Illinois at Chicago for the whole grant period from July 1, 2012 to March 31, 2017.

  19. Set-Theoretic Approach to Maturity Models

    DEFF Research Database (Denmark)

    Lasrado, Lester Allan

    Despite being widely accepted and applied, maturity models in Information Systems (IS) have been criticized for the lack of theoretical grounding, methodological rigor, empirical validations, and ignorance of multiple and non-linear paths to maturity. This PhD thesis focuses on addressing...... these criticisms by incorporating recent developments in configuration theory, in particular application of set-theoretic approaches. The aim is to show the potential of employing a set-theoretic approach for maturity model research and empirically demonstrating equifinal paths to maturity. Specifically...... methodological guidelines consisting of detailed procedures to systematically apply set theoretic approaches for maturity model research and provides demonstrations of it application on three datasets. The thesis is a collection of six research papers that are written in a sequential manner. The first paper...

  20. [Theoretical and practical considerations in rational polytherapy for epilepsy].

    Science.gov (United States)

    Rajna, Péter

    2011-11-30

    Author analyses the consideration of rational polytherapy for epilepsy. Among the theoretical aspects he points the different effect of seizure inhibitory drugs on the epilepsy models but didn't find data enough for the basis of any successful combination. Combinations of compounds having different way of action are more promising. Rational polytherapy can serve also the epileptic patients' tailored therapy in the daily routine. There have already been some proved synergisms concerning drug interactions. Based on detailed analysis of side effects a possibility occurs for neutralization of side effects when anticonvulsants with side effects of opposite nature are combined. Considering both the side effect profiles and the different (somatic and psychic) habits of the patients we can create a special list of favourable combinations. Co-morbid states and their treatments play a significant role in the application of rational polytherapy. Combination of anticonvulsants of lower potential but without drug-interactions can be the choice in these cases. The non-epileptic indications of the anticonvulsants can also be utilized in polymorbid patients. Based on the theoretical and practical considerations the author defines the ten-step-cognitive-preparation-process in planning the optimal (poly)therapy. On speculative basis he suggests eight beneficial versions of seizure inhibitory rational polytherapy.

  1. Method for purifying bidentate organophosphorus compounds

    International Nuclear Information System (INIS)

    Schulz, W.W.

    1977-01-01

    Bidentate organophosphorus compounds useful for extracting actinide elements from acidic nuclear waste solutions are purified of undesirable acidic impurities by contacting the compounds with ethylene glycol which preferentially extracts the impurities found in technical grade bidentate compounds

  2. Department of Theoretical Physics. Annual report 1991

    International Nuclear Information System (INIS)

    1992-01-01

    The research done at the Department of Theoretical Physics of the H. Niewodniczanski Institute of Nuclear Physics concerns various theoretical problems of low, medium and high energy nuclear physics, elementary particle physics, astrophysics, general physics and mathematical physics. Both formal problems as well as more phenomenologically oriented ones are being considered. The details of the results obtained in various fields are summarised in the presented abstracts. (author)

  3. Comments on theoretical foundation of "EM Drive"

    Science.gov (United States)

    Wu, C.-W.

    2018-03-01

    The concept of EM Drive has attracted much attention and groups of work have been conducted to prove or verify it, of which the published experimental outcome is criticized in great details while the theoretical foundation has not been discussed. The present essay investigates on the theoretical derivations of the net thrust in the "EM drive" and reveals the self-contradiction arising at the very start, when the law of conservation of momentum was utilized and opposed simultaneously.

  4. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  5. Synthesis, Spectral, Electrochemical and Theoretical Investigation of ...

    Indian Academy of Sciences (India)

    chemsci

    and thermal properties along with computed HOMO-LUMO energy levels were studied for the synthesized compounds. ... anthraquinone (Chart 1) and their photophysical, elec- ... Indolo[2,3-b]quinoxaline based dyes as n–type materials. 485.

  6. Demystifying Theoretical Sampling in Grounded Theory Research

    Directory of Open Access Journals (Sweden)

    Jenna Breckenridge BSc(Hons,Ph.D.Candidate

    2009-06-01

    Full Text Available Theoretical sampling is a central tenet of classic grounded theory and is essential to the development and refinement of a theory that is ‘grounded’ in data. While many authors appear to share concurrent definitions of theoretical sampling, the ways in which the process is actually executed remain largely elusive and inconsistent. As such, employing and describing the theoretical sampling process can present a particular challenge to novice researchers embarking upon their first grounded theory study. This article has been written in response to the challenges faced by the first author whilst writing a grounded theory proposal. It is intended to clarify theoretical sampling for new grounded theory researchers, offering some insight into the practicalities of selecting and employing a theoretical sampling strategy. It demonstrates that the credibility of a theory cannot be dissociated from the process by which it has been generated and seeks to encourage and challenge researchers to approach theoretical sampling in a way that is apposite to the core principles of the classic grounded theory methodology.

  7. Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database

    Directory of Open Access Journals (Sweden)

    Wang J

    2016-12-01

    Full Text Available Jing Wang,1,* Chunxia Qiao,1,* He Xiao,1 Zhou Lin,1 Yan Li,1 Jiyan Zhang,1 Beifen Shen,1 Tinghuan Fu,2 Jiannan Feng1 1Department of Molecular Immunology, Beijing Institute of Basic Medical Sciences, 2First Affiliated Hospital of PLA General Hospital, Beijing, People’s Republic of China *These authors contributed equally to this work Abstract: According to the three-dimensional (3D complex structure of (hIL-6·hIL-6R·gp 1302 and the binding orientation of hIL-6, three compounds with high affinity to hIL-6R and bioactivity to block hIL-6 in vitro were screened theoretically from the chemical databases, including 3D-Available Chemicals Directory (ACD and MDL Drug Data Report (MDDR, by means of the computer-guided virtual screening method. Using distance geometry, molecular modeling and molecular dynamics trajectory analysis methods, the binding mode and binding energy of the three compounds were evaluated theoretically. Enzyme-linked immunosorbent assay analysis demonstrated that all the three compounds could block IL-6 binding to IL-6R specifically. However, only compound 1 could effectively antagonize the function of hIL-6 and inhibit the proliferation of XG-7 cells in a dose-dependent manner, whereas it showed no cytotoxicity to SP2/0 or L929 cells. These data demonstrated that the compound 1 could be a promising candidate of hIL-6 antagonist. Keywords: virtual screening, structural optimization, human interlukin-6, small molecular antagonist, XG-7 cells, apoptosis

  8. Extraterrestrial Organic Compounds in Meteorites

    Science.gov (United States)

    Botta, Oliver; Bada, Jeffrey L.; Meyer, Michael (Technical Monitor)

    2003-01-01

    Many organic compounds or their precursors found in meteorites originated in the interstellar or circumstellar medium and were later incorporated into planetesimals during the formation of the solar system. There they either survived intact or underwent further processing to synthesize secondary products on the meteorite parent body. The most distinct feature of CI and CM carbonaceous chondrites, two types of stony meteorites, is their high carbon content (up to 3% of weight), either in the form of carbonates or of organic compounds. The bulk of the organic carbon consists of an insoluble macromolecular material with a complex structure. Also present is a soluble organic fraction, which has been analyzed by several separation and analytical procedures. Low detection limits can be achieved by derivatization of the organic molecules with reagents that allow for analysis by gas chromatography/mass spectroscopy and high performance liquid chromatography. The CM meteorite Murchison has been found to contain more than 70 extraterrestrial amino acids and several other classes of compounds including carboxylic acids, hydroxy carboxylic acids, sulphonic and phosphonic acids, aliphatic, aromatic and polar hydrocarbons, fullerenes, heterocycles as well as carbonyl compounds, alcohols, amines and amides. The organic matter was found to be enriched in deuterium, and distinct organic compounds show isotopic enrichments of carbon and nitrogen relative to terrestrial matter.

  9. Vanadium Compounds as PTP Inhibitors

    Directory of Open Access Journals (Sweden)

    Elsa Irving

    2017-12-01

    Full Text Available Phosphotyrosine signaling is regulated by the opposing actions of protein tyrosine kinases (PTKs and protein tyrosine phosphatases (PTPs. Here we discuss the potential of vanadium derivatives as PTP enzyme inhibitors and metallotherapeutics. We describe how vanadate in the V oxidized state is thought to inhibit PTPs, thus acting as a pan-inhibitor of this enzyme superfamily. We discuss recent developments in the biological and biochemical actions of more complex vanadium derivatives, including decavanadate and in particular the growing number of oxidovanadium compounds with organic ligands. Pre-clinical studies involving these compounds are discussed in the anti-diabetic and anti-cancer contexts. Although in many cases PTP inhibition has been implicated, it is also clear that many such compounds have further biochemical effects in cells. There also remain concerns surrounding off-target toxicities and long-term use of vanadium compounds in vivo in humans, hindering their progress through clinical trials. Despite these current misgivings, interest in these chemicals continues and many believe they could still have therapeutic potential. If so, we argue that this field would benefit from greater focus on improving the delivery and tissue targeting of vanadium compounds in order to minimize off-target toxicities. This may then harness their full therapeutic potential.

  10. Theoretical upper critical field Hc2 for inhomogeneous high temperature superconductors

    International Nuclear Information System (INIS)

    Caixeiro, E.S.; Gonzalez, J.L.; Mello, E.V.L. de

    2004-01-01

    We present the theoretical upper critical field H c2 (T) of the high temperature superconductors (HTSC), calculated through a linearized Ginzburg-Landau equation modified to consider the intrinsic inhomogeneity of the HTSC. The unusual behavior of H c2 (T) for these compounds, and other properties like the Meissner and Nernst effects detected at temperatures much higher than the critical temperature T c of the sample, are explained by the approach

  11. Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Prabhjot, E-mail: prabhphysics@gmail.com; Sachdeva, Ritika [Department of Physics, Panjab University Chandigarh-160014, Chandigarh (India); Singh, Sukhwinder [Department of Physics, Govt. College for Girls, Ludhiana-141008, Ludhiana (India)

    2016-05-23

    The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

  12. Non-classical structures of organic compounds: unusual stereochemistry and hypercoordination

    International Nuclear Information System (INIS)

    Minkin, Vladimir I; Minyaev, Ruslan M; Hoffmann, Roald

    2002-01-01

    Non-classical structures of organic compounds are defined as molecules containing non-tetrahedral tetracoordinate and/or hypercoordinate carbon atoms. The evolution of the views on this subject is considered and the accumulated theoretical and experimental data on the structures and dynamic transformations of non-classical organic compounds are systematised. It is shown that computational analysis using the methods and the software potential of modern quantum chemistry has now acquired high predictive capacity and is the most important source of data on the structures of non-classical compounds. The bibliography includes 227 references.

  13. The structures of binary compounds

    CERN Document Server

    Hafner, J; Jensen, WB; Majewski, JA; Mathis, K; Villars, P; Vogl, P; de Boer, FR

    1990-01-01

    - Up-to-date compilation of the experimental data on the structures of binary compounds by Villars and colleagues. - Coloured structure maps which order the compounds into their respective structural domains and present for the first time the local co-ordination polyhedra for the 150 most frequently occurring structure types, pedagogically very helpful and useful in the search for new materials with a required crystal structure. - Crystal co-ordination formulas: a flexible notation for the interpretation of solid-state structures by chemist Bill Jensen. - Recent important advances in unders

  14. Catalytic applications of niobium compounds

    International Nuclear Information System (INIS)

    Wright, C.J.; England, W.A.

    1984-01-01

    This article examines the potential uses of niobium, and its compounds, as catalysts in chemical processing. The word potential is deliberately chosen because in 1978 none of the world's twenty-five major catalysts (1) contained niobium. On the other hand, catalysts containing molybdenum and vanadium, neighbors of niobium in the periodic table, realized over 80 x 10 6 of sales in that same year. At the same time many of the patents for niobium catalysts cover applications in which niobium improves the activity of, or substitutes for, molybdenum based compounds. With favorable cost differentials and improvements in understanding, niobium may be able to replace molybdenum in some its traditional uses

  15. Cytotoxic Compounds from Aloe megalacantha

    Directory of Open Access Journals (Sweden)

    Negera Abdissa

    2017-07-01

    Full Text Available Phytochemical investigation of the ethyl acetate extract of the roots of Aloe megalacantha led to the isolation of four new natural products—1,8-dimethoxynepodinol (1, aloesaponarin III (2, 10-O-methylchrysalodin (3 and methyl-26-O-feruloyl-oxyhexacosanate (4—along with ten known compounds. All purified metabolites were characterized by NMR, mass spectrometric analyses and comparison with literature data. The isolates were evaluated for their cytotoxic activity against a human cervix carcinoma cell line KB-3-1 and some of them exhibited good activity, with aloesaponarin II (IC50 = 0.98 µM being the most active compound.

  16. Antiprotozoal compounds from Asparagus africanus

    DEFF Research Database (Denmark)

    Oketch-Rabah, H A; Dossaji, S F; Christensen, S B

    1997-01-01

    Two antiprotozoal compounds have been isolated from the roots of Asparagus africanus Lam. (Liliaceae), a new sapogenin, 2 beta, 12 alpha-dihydroxy-(25R)-spirosta-4,7-dien-3-one (1), which was named muzanzagenin, and the lignan (+)-nyasol (2), (Z)-(+)-4,4'-(3-ethenyl-1-propene-1,3-diyl)-bisphenol.......Two antiprotozoal compounds have been isolated from the roots of Asparagus africanus Lam. (Liliaceae), a new sapogenin, 2 beta, 12 alpha-dihydroxy-(25R)-spirosta-4,7-dien-3-one (1), which was named muzanzagenin, and the lignan (+)-nyasol (2), (Z)-(+)-4,4'-(3-ethenyl-1-propene-1,3-diyl...

  17. Overview. Department of Theoretical Physics. Section 4

    Energy Technology Data Exchange (ETDEWEB)

    Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

    1995-12-31

    Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy {pi}{pi} and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S{sub p}(6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars.

  18. Overview. Department of Theoretical Physics. Section 4

    Energy Technology Data Exchange (ETDEWEB)

    Kwiecinski, J [Institute of Nuclear Physics, Cracow (Poland)

    1996-12-31

    Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy {pi}{pi} and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S{sub p}(6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars.

  19. Overview. Department of Theoretical Physics. Section 4

    International Nuclear Information System (INIS)

    Kwiecinski, J.

    1995-01-01

    Research activity of the Department of the Theoretical Physics spans a wide variety of problems in theoretical high-energy and elementary particle physics, theoretical nuclear physics, theory of the nuclear matter, quark gluon plasma and relativistic heavy-ion collisions, theoretical astrophysics, as well as general physics. Theoretical research in high energy and elementary particle physics is concentrated on the theory of deep inelastic lepton scattering in the region of low x and its phenomenological implication for the ep collider HERA at DESY, on the theory of nonleptonic decays of hadrons, and on low energy ππ and K-anti-K interactions and scalar meson spectroscopy. The activity in the theory of relativistic heavy-ion collisions is focused on the study of quark condensate fluctuations, on the analysis of critical scattering near the chiral phase transition, and on Bose-Einstein correlation in heavy-ion collisions. Theoretical studies in nuclear physics and in theory of nuclear matter concern analysis of models, with dynamical symmetry based on group S p (6,R) for the description of collective modes of atomic nuclei, analysis of the Goldstone bosons in nuclear matter and analysis of saturation properties of nuclear matter. Research in theoretical astrophysics is mainly devoted to the analysis of magnetic properties of hadronic matter in neutron stars with proton admixture. Studies in general physics concern problem related to the Galilean covariance of classical and quantum mechanics. The detailed results obtained in various fields are summarised in presented abstracts as well as information about employed personnel, publications, contribution to conferences, reports, workshops and seminars

  20. Compound

    Indian Academy of Sciences (India)

    Selen Bilgea,*, Zeynel Kılıça, Zeliha Hayvalıa, Tuncer Hökelekb and Serap Safranb. aDepartment of Chemistry, Faculty of Science, Ankara University, Tandoğan, Ankara 06100, Turkey. bDepartment of Physics, Hacettepe University, Beytepe, Ankara 06800, Turkey. e-mail: sbilge@science.ankara.edu.tr. Contents: Tables.

  1. Investigation on the magnetocaloric effect in TbN compound

    Energy Technology Data Exchange (ETDEWEB)

    Ranke, P.J. von, E-mail: von.ranke@uol.com.br [Instituto de Física, Universidade do Estado do Rio de Janeiro—UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Alvarenga, T.S.T.; Nóbrega, E.P.; Alho, B.P.; Ribeiro, P.O. [Instituto de Física, Universidade do Estado do Rio de Janeiro—UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Carvalho, A. Magnus G. [Divisão de Metrologia de Materiais (DIMAT), Instituto Nacional de Metrologia, Normalização e Qualidade Industrial (INMETRO), Duque de Caxias, RJ 25250-020 (Brazil); Sousa, V.S.R. de; Caldas, A.; Oliveira, N.A. de [Instituto de Física, Universidade do Estado do Rio de Janeiro—UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil)

    2013-09-15

    One of the biggest challenges in materials science is to understand the microscopic mechanisms responsible in storage and release material entropy. TbN compound, which presents non-degeneracy in ground state, was studied and the calculated magnetocaloric effect is in good agreement with the recent experimental data. Also inverse magnetocaloric effect and spin reorientation transition were predicted in TbN. The theoretical investigations were carried out using a Hamiltonian, which includes the crystalline electrical field, Zeeman and exchange interactions. - Highlights: • Theoretical description of the magnetocaloric effect in TbN. • Influence of the crystalline electrical field anisotropy on TbN. • Predictions of inverse and anomalous magnetocaloric effect in TbN.

  2. Structural investigation of a new antimicrobial thiazolidine compound

    Energy Technology Data Exchange (ETDEWEB)

    Cozar, I. B.; Pîrnău, A. [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath Street, RO-400293 Cluj-Napoca (Romania); Vedeanu, N.; Nastasă, C. [Iuliu Hatieganu University of Medicine and Pharmacy, Faculty of Pharmacy, RO-400023 Cluj-Napoca (Romania)

    2013-11-13

    Thiazoles and their derivatives have attracted the interest over the last decades because of their varied biological activities: antibacterial, antiviral, antifungal, inflammation or in the treatment of allergies. A new synthesized compound 3-[2-(4-Methyl-2-phenyl-thiazol-5-yl)-2-oxo-ethyl]-thazolidine-2,4-dione was investigated by FT-IR, FT-Raman, {sup 1}H, {sup 13}C NMR spectroscopies and also by DFT calculations at B3LYP/6-31G(d) level of theory. The very good correlation found between the experimental and theoretical data shows that the optimized molecular structure is very close to reality. Also the NMR spectra show a monomeric behaviour of this compound in solutions.

  3. Electronic Structure of GdCuGe Intermetallic Compound

    Science.gov (United States)

    Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

    2018-04-01

    The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

  4. Bacterial degradation of fluorinated compounds

    NARCIS (Netherlands)

    Ferreira, Maria Isabel Martins

    2007-01-01

    Fluorine was produced for the first time by Henri Moissan in 1886, for which he received the Nobel Prize in chemistry in 1906. The unique properties of fluorine have led to the development of fluorine chemistry and numerous synthetic fluorinated compounds have been prepared and tested for different

  5. Moessbauer spectroscopy in neptunium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Nakamoto, Tadahiro; Nakada, Masami; Masaki, Nobuyuki; Saeki, Masakatsu [Japan Atomic Energy Research Inst., Tokyo (Japan)

    1997-03-01

    Moessbauer effects are observable in seven elements of actinides from {sup 232}Th to {sup 247}Cm and Moesbauer spectra have been investigated mainly with {sup 237}Np and {sup 238}U for the reasons of availability and cost of materials. This report describes the fundamental characteristics of Moessbauer spectra of {sup 237}Np and the correlation between the isomer shift and the coordination number of Np(V) compounds. The isomer shifts of Np(V) compounds had a tendency to increase as an increase of coordination number and the isomer shifts of Np(V) compounds showed broad distribution as well as those of Np(VI) but {delta} values of the compounds with the same coordination number were distributed in a narrow range. The {delta} values of Np(VI) complexes with O{sub x} donor set suggest that the Np atom in its hydroxide (NpO{sub 2}(OH){center_dot}4H{sub 2}O)might have pentagonal bipyramidal structure and at least, pentagonal and hexagonal bipyramidal structures might coexist in its acetate and benzoate. Really, such coexistence has been demonstrated in its nitrate, (NpO{sub 2}){sub 2}(NO{sub 3}){sub 2}{center_dot}5H{sub 2}O. (M.N.)

  6. Antifouling Compounds from Marine Macroalgae.

    Science.gov (United States)

    Dahms, Hans Uwe; Dobretsov, Sergey

    2017-08-28

    Marine macroalgae produce a wide variety of biologically-active metabolites that have been developed into commercial products, such as antibiotics, immunosuppressive, anti-inflammatory, cytotoxic agents, and cosmetic products. Many marine algae remain clean over longer periods of time, suggesting their strong antifouling potential. Isolation of biogenic compounds and the determination of their structure could provide leads for the development of environmentally-friendly antifouling paints. Isolated substances with potent antifouling activity belong to fatty acids, lipopeptides, amides, alkaloids, lactones, steroids, terpenoids, and pyrroles. It is unclear as yet to what extent symbiotic microorganisms are involved in the synthesis of these compounds. Algal secondary metabolites have the potential to be produced commercially using genetic and metabolic engineering techniques. This review provides an overview of publications from 2010 to February 2017 about antifouling activity of green, brown, and red algae. Some researchers were focusing on antifouling compounds of brown macroalgae, while metabolites of green algae received less attention. Several studies tested antifouling activity against bacteria, microalgae and invertebrates, but in only a few studies was the quorum sensing inhibitory activity of marine macroalgae tested. Rarely, antifouling compounds from macroalgae were isolated and tested in an ecologically-relevant way.

  7. Students' Categorizations of Organic Compounds

    Science.gov (United States)

    Domin, Daniel S.; Al-Masum, Mohammad; Mensah, John

    2008-01-01

    Categorization is a fundamental psychological ability necessary for problem solving and many other higher-level cognitive tasks. In organic chemistry, students must establish groupings of different chemical compounds in order not only to solve problems, but also to understand course content. Classic models of categorization emphasize similarity as…

  8. Compound Cuing in Free Recall

    Science.gov (United States)

    Lohnas, Lynn J.; Kahana, Michael J.

    2014-01-01

    According to the retrieved context theory of episodic memory, the cue for recall of an item is a weighted sum of recently activated cognitive states, including previously recalled and studied items as well as their associations. We show that this theory predicts there should be compound cuing in free recall. Specifically, the temporal contiguity…

  9. First flush of dissolved compounds

    DEFF Research Database (Denmark)

    Krebs, P.; Holzer, P.; Huisman, J.L.

    1999-01-01

    . It is known that since the wave celerity is higher than the flow velocity of the water, the increase of flow rate induced through rain runoff is recognised earlier at a certain downstream section of the combined sewer than the concentration increase of typical rain-water compounds originating from surface...

  10. Theoretical studies of homogeneous catalysts mimicking nitrogenase.

    Science.gov (United States)

    Sgrignani, Jacopo; Franco, Duvan; Magistrato, Alessandra

    2011-01-10

    The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen 'fixation' via an iron molybdenum cofactor (FeMo-co) under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N₂ to various degrees. However, to date Mo(N₂)(HIPTN)₃N with (HIPTN)₃N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N₂. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.

  11. Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase

    Directory of Open Access Journals (Sweden)

    Alessandra Magistrato

    2011-01-01

    Full Text Available The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen ‘fixation’ via an iron molybdenum cofactor (FeMo-co under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N2 to various degrees. However, to date Mo(N2(HIPTN3N with (HIPTN3N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N2. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.

  12. Thermoelectric properties of SnSe compound

    Energy Technology Data Exchange (ETDEWEB)

    Guan, Xinhong [State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876 (China); Lu, Pengfei, E-mail: photon@bupt.edu.cn [State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876 (China); Wu, Liyuan; Han, Lihong [State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876 (China); Liu, Gang [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Song, Yuxin [State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Wang, Shumin [State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296 Gothenburg (Sweden)

    2015-09-15

    Highlights: • The electronic and thermoelectric properties of SnSe bulk material are studied. • The ZT can reach as high as 1.87 along yy and 1.6 along zz direction at 800k. • SnSe is an indirect-band material, and SOC has little effect on the band structure. • The high ZT can be attributed to the intrinsically ultralow thermal conductivity. - Abstract: A first-principles study and Boltzmann transport theory have been performed to evaluate the electronic structure and thermoelectric properties of SnSe compound. The energy band structure and density of states are studied in detail. The electronic transport coefficients are then calculated as a function of chemical potential or temperature within the assumption of the constant relaxation time. The figure of merit ZT is obtained with the use of calculated thermoelectric properties and can reach as high as 1.87 along yy and 1.6 along zz direction at 800 K. Our theoretical result agrees well with previous experimental data.

  13. Thermoelectric properties of SnSe compound

    International Nuclear Information System (INIS)

    Guan, Xinhong; Lu, Pengfei; Wu, Liyuan; Han, Lihong; Liu, Gang; Song, Yuxin; Wang, Shumin

    2015-01-01

    Highlights: • The electronic and thermoelectric properties of SnSe bulk material are studied. • The ZT can reach as high as 1.87 along yy and 1.6 along zz direction at 800k. • SnSe is an indirect-band material, and SOC has little effect on the band structure. • The high ZT can be attributed to the intrinsically ultralow thermal conductivity. - Abstract: A first-principles study and Boltzmann transport theory have been performed to evaluate the electronic structure and thermoelectric properties of SnSe compound. The energy band structure and density of states are studied in detail. The electronic transport coefficients are then calculated as a function of chemical potential or temperature within the assumption of the constant relaxation time. The figure of merit ZT is obtained with the use of calculated thermoelectric properties and can reach as high as 1.87 along yy and 1.6 along zz direction at 800 K. Our theoretical result agrees well with previous experimental data

  14. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Science.gov (United States)

    Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

    2012-10-01

    This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  15. Competitive Analysis for Online Leasing Problem with Compound Interest Rate

    Directory of Open Access Journals (Sweden)

    Xingyu Yang

    2011-01-01

    Full Text Available We introduce the compound interest rate into the continuous version of the online leasing problem and discuss the generalized model by competitive analysis. On the one hand, the optimal deterministic strategy and its competitive ratio are obtained; on the other hand, a nearly optimal randomized strategy is constructed and a lower bound for the randomized competitive ratios is proved by Yao's principle. With the help of numerical examples, the theoretical results show that the interest rate puts off the purchase date and diminishes the uncertainty involved in the decision making.

  16. Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

    International Nuclear Information System (INIS)

    Umreiko, D.S.; Nikanovich, M.V.

    1985-01-01

    The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

  17. Study of thermophysical and anharmonic properties of fluorite compounds

    International Nuclear Information System (INIS)

    Singh, R.K.; Pandey, N.K.

    1983-01-01

    An extensive study is made of thermophysical and anharmonic properties of fluorite compounds using an interionic potential, which consists of a long-range Coulomb and three-body interactions and the short-range overlap repulsion and van der Waals attraction. The agreement achieved between experimental and theoretical results on third-order elastic constants and pressure derivatives of second order elastic constants are generally better than those obtained by others. This potential succeeds in predicting various thermophysical properties, like compressibility and its pressure and temperature derivatives, thermal expansion and Grueneisen parameters of seven crystals of fluorite structure. (author)

  18. Basic theoretical physics a concise overview

    CERN Document Server

    Krey, Uwe

    2007-01-01

    This concise treatment embraces, in four parts, all the main aspects of theoretical physics (I . Mechanics and Basic Relativity, II. Electrodynamics and Aspects of Optics, III. Non-relativistic Quantum Mechanics, IV. Thermodynamics and Statistical Physics). It summarizes the material that every graduate student, physicist working in industry, or physics teacher should master during his or her degree course. It thus serves both as an excellent revision and preparation tool, and as a convenient reference source, covering the whole of theoretical physics. It may also be successfully employed to deepen its readers' insight and add new dimensions to their understanding of these fundamental concepts. Recent topics such as holography and quantum cryptography are included, thus making this a unique contribution to the learning material for theoretical physics.

  19. THEORETICAL PRESSUPOSITIONS OF EDUCATION: SOME HISTORICAL REFLECTIONS

    Directory of Open Access Journals (Sweden)

    Rodrigo Regert

    2017-09-01

    Full Text Available Education has always been a much discussed theme and continues to be so. Based on this idea, the goal of this article is to discuss the theoretical pressupositions of education, beginning with the idea itself of human intellectual development and passing through the Ancient, Medieval, Modern and Contemporary Ages. It is important to point out that the article does not have the intention of covering the whole of this theme, nor even all of the theoretical pressupositions, which would be impossible. But it intends to begin or at least continue this discussion. For this the research made use of the descriptive method and its technical procedures took place in a bibliographic way. We conclude that it is important to discuss the theoretical pressupositions of education in history since, without this, it is not even possible to understand current education.

  20. SOME THEORETICAL ASPECTS OF ECONOMIC INTEGRATION

    Directory of Open Access Journals (Sweden)

    Alem Merdić

    2017-09-01

    Full Text Available One of the basic links of the process of globalization are economic integrations. The aim of this paper is to systematize theoretical achievements and to review the forms, effects and conditions for connecting countries motivated by economic benefits. In addition to the theoretical review of the conceptual definition of economic integration, the focus is on the levels of economic integration from the free-trade zone to the monetary and fiscal union, explaining the specificity of each of the mentioned levels. Considering that the connection between countries always raises the question of the benefits and costs of connection, the special emphasis in this paper is placed on the potential effects for free trade. Finally, the greatest contribution of this paper is the systematization and theoretical review of the theory of optimal currency area and monetary integration, which is especially significant for the European soil, taking into account the already established European Monetary Union

  1. An Order-Theoretic Quantification of Contextuality

    Directory of Open Access Journals (Sweden)

    Ian T. Durham

    2014-09-01

    Full Text Available In this essay, I develop order-theoretic notions of determinism and contextuality on domains and topoi. In the process, I develop a method for quantifying contextuality and show that the order-theoretic sense of contextuality is analogous to the sense embodied in the topos-theoretic statement of the Kochen–Specker theorem. Additionally, I argue that this leads to a relation between the entropy associated with measurements on quantum systems and the second law of thermodynamics. The idea that the second law has its origin in the ordering of quantum states and processes dates to at least 1958 and possibly earlier. The suggestion that the mechanism behind this relation is contextuality, is made here for the first time.

  2. Use of labeled compounds in tracer experiments

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    The use of radiotracers in research has become common. This chapter looks at some of the underlying assumptions and advantages of labeled compounds: advantages of radiotracers; availability of suitable tracers and labeled compounds; purity of labeled compounds; autoradiolysis; storage of labeled compounds; detection systems for chromatography and electrophoretic methods. 14 refs., 2 figs

  3. Peroxide organometallic compounds and their transformations

    International Nuclear Information System (INIS)

    Razuvaev, G.A.; Brilkina, T.G.

    1976-01-01

    A survey is given experimental works on synthesis and reactions of peroxide organometallic compounds. Reactions have been considered of organometallic compounds with oxygen and organic peroxides which result in formation of both peroxide and non-peroxide products. Possible routes and mechanisms of chemical transformations of peroxide organometallic compounds have been discussed. Reactions of organometallic compounds with oxygen and peroxides have been considered

  4. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes

    International Nuclear Information System (INIS)

    Barros, N.

    2007-06-01

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  5. Identification of a potential superhard compound ReCN

    International Nuclear Information System (INIS)

    Fan, Xiaofeng; Li, M.M.; Singh, David J.; Jiang, Qing; Zheng, W.T.

    2015-01-01

    Highlights: • We identify a new ternary compound ReCN with theoretical calculation. • The ternary compound ReCN is with two stable structures with P63mc and P3m1. • ReCN is a semiconductor from the calculation of electronic structures. • ReCN is found to possess the outstanding mechanical properties. • ReCN may be synthesized relatively easily. - Abstract: We identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. We find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC 2 and ReN 2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. In addition, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures

  6. Elastic properties of LaSnxNi5-x compounds

    International Nuclear Information System (INIS)

    Yeheskel, O.; Nattrass, C.E.; Leisure, R.G.; Jacob, I.; Bowman, R.C. Jr.

    2004-01-01

    Ultrasonic methods were used to measure the room-temperature elastic moduli of polycrystalline LaSn x Ni 5-x compounds for 0≤x≤0.5. These materials are of great importance for their hydrogen storage properties. The samples, prepared by a hot isostatic pressing method, had near-theoretical densities with calculated porosities ranging from 0 to 1.5%. The porosity-corrected moduli decreased with increasing x. Poisson's ratio was approximately constant at 0.314 for all the compounds. The Debye temperature, calculated from the RT polycrystalline moduli, decreased from 359 to 344 K as x increased from 0 to 0.5. The results were used to calculate the elastic interaction energy of an interstitial hydrogen atom with the strain fields of all the other interstitial hydrogen. This energy was in turn used to calculate the critical temperature below which phase separation occurs in LaM x Ni 5-x H y compounds (M=Sn or Al). It was found that the critical temperature decreases with increasing x, confirming in a more general way a conclusion drawn for a specific case from earlier thermodynamic measurements. It is suggested that the lowering of the critical temperature plays a role in limiting the width of the plateaus in pressure-composition isotherms for the two-phase regions of these compounds. This suggestion implies a relation between the elastic properties and the maximum hydrogen capacity

  7. Compound hypernucleus interpretation of the Λ4H formation probabilities in the stopped K- absorption

    International Nuclear Information System (INIS)

    Tamura, H.; Yamazaki, T.; Sano, M.; Yamamoto, Y.; Wakai, M.; Bando, H.

    1988-06-01

    For the abundant Λ 4 H production observed in the stopped K - absorption on light nuclei, a theoretical model is proposed, in which the basic ingredient is formation and fragmentation of a Λ compound nucleus. The estimated Λ 4 H formation probabilities per stopped K - are in rather good agreement with the observed values. (author)

  8. A quantitative study of the influence of inhaled compounds on their concentrations in exhaled breath

    Czech Academy of Sciences Publication Activity Database

    Španěl, Patrik; Dryahina, Kseniya; Smith, D.

    2013-01-01

    Roč. 7, č. 1 (2013), 017106 ISSN 1752-7155 Institutional support: RVO:61388955 Keywords : ION FLOW -TUBE * VOLATILE ORGANIC-COMPOUNDS * SPECTROMETRY SIFT-MS Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.590, year: 2013

  9. Theoretical ecology as etiological from the start.

    Science.gov (United States)

    Donhauser, Justin

    2016-12-01

    The world's leading environmental advisory institutions look to ecological theory and research as an objective guide for policy and resource management decision-making. In addition to the theoretical and broadly philosophical merits of doing so, it is therefore practically significant to clear up confusions about ecology's conceptual foundations and to clarify the basic workings of inferential methods used in the science. Through discussion of key moments in the genesis of the theoretical branch of ecology, this essay elucidates a general heuristic role of teleological metaphors in ecological research and defuses certain enduring confusions about work in ecology. Copyright © 2016. Published by Elsevier Ltd.

  10. Theoretical isochrones with decreasing gravitational constant

    International Nuclear Information System (INIS)

    Vandenberg, D.A.

    1976-01-01

    Van Flandern has postulated a variation of the gravitational constant at the rate approximately -8 x 10 -11 /yr. This variation, consistent with Hoyle-Narlikar and Dirac cosmologies, has been assumed in the computation of a 5 x 10 9 yr theoretical isochrone. Present results show that, even for this age, theory predicts a cluster turn-off luminosity approximately 0.5 to 1.0 mag fainter than the observed turn-offs of globular clusters. Unsatisfactory agreement between theoretical and observed luminosity functions is also indicated. (author)

  11. Theoretical foundations of learning through simulation.

    Science.gov (United States)

    Zigmont, Jason J; Kappus, Liana J; Sudikoff, Stephanie N

    2011-04-01

    Health care simulation is a powerful educational tool to help facilitate learning for clinicians and change their practice to improve patient outcomes and safety. To promote effective life-long learning through simulation, the educator needs to consider individuals, their experiences, and their environments. Effective education of adults through simulation requires a sound understanding of both adult learning theory and experiential learning. This review article provides a framework for developing and facilitating simulation courses, founded upon empiric and theoretic research in adult and experiential learning. Specifically, this article provides a theoretic foundation for using simulation to change practice to improve patient outcomes and safety. Copyright © 2011 Elsevier Inc. All rights reserved.

  12. Theoretical Perspectives on the Internationalization of Firms

    DEFF Research Database (Denmark)

    Rask, Morten; Håkonsson, Dorthe Døjbak; Strandskov, Jesper

    2008-01-01

    The purpose of this article is to build a coherent framework of the four main theories relating to the internationalization of firms, in order to facilitate better business teaching and research. Yet, theories of the internationalization of firms are broad and rest on different underlying...... assumptions. With the purpose of clarifying the potential for integration of partial theories and fragments in a more logically connected theoretical area, this article offers a meta-theoretical overview of four perspectives within international business economics: Research and its related background, basic...

  13. Theoretical aspects of light meson spectroscopy

    International Nuclear Information System (INIS)

    Barnes, T.; Univ. of Tennessee, Knoxville, TN

    1995-01-01

    In this pedagogical review the authors discuss the theoretical understanding of light hadron spectroscopy in terms of QCD and the quark model. They begin with a summary of the known and surmised properties of QCD and confinement. Following this they review the nonrelativistic quark potential model for q anti q mesons and discuss the quarkonium spectrum and methods for identifying q anti q states. Finally, they review theoretical expectations for non-q anti q states (glueballs, hybrids and multiquark systems) and the status of experimental candidates for these states

  14. Theoretical solid state physics, v.2

    CERN Document Server

    Haug, Albert

    2013-01-01

    Theoretical Solid State Physics, Volume 2 deals with the electron-lattice interaction and the effect of lattice imperfections. Conductivity, semiconductors, and luminescence are discussed, with emphasis on the basic physical problems and the various phenomena derived from them. The theoretical basis of interaction between electrons and lattices is considered, along with basic concepts of conduction theory, scattering of electrons by imperfections, and radiationless transitions. This volume is comprised of 19 chapters and begins with an overview of the coupling of electrons and the crystal latt

  15. Elements of theoretical mechanics for electronic engineers

    CERN Document Server

    Bultot, Franz

    1965-01-01

    Elements of Theoretical Mechanics for Electronic Engineers deals with theoretical mechanics, which is considered one of the fundamental branches of instruction essential to training an engineer. This book discusses the oscillatory motions and their counterparts in electrical circuits and radio, and provides an introduction to differential operators of vector field theory. Other topics covered include systems and functions of vectors; dynamics of a free point; vibrations and waves; and statics. Worked examples and many notes on the application of most sections of the theories to electrical deve

  16. Theoretical foundations of electron spin resonance

    CERN Document Server

    Harriman, John E

    2013-01-01

    Theoretical Foundations of Electron Spin Resonance deals with the theoretical approach to electron paramagnetic resonance. The book discusses electron spin resonance in applications related to polyatomic, probably organic, free radicals in condensed phases. The book also focuses on essentially static phenomena, that is, the description and determination of stationary-state energy levels. The author reviews the Dirac theory of the electron in which a four-component wave function is responsible for the behavior of the electron. The author then connects this theory with the nonrelativistic wave f

  17. The national conference on theoretical physics. Abstracts

    International Nuclear Information System (INIS)

    Grecu, Dan; Visinescu, Anca;

    2002-01-01

    The first edition of the National Conference on Theoretical Physics held on September 13-16, 2002 in Bucharest, Romania was organized by the Theoretical Physics Department of the Horia Hulubei National Institute of Physics and Nuclear Engineering in cooperation with the Physics Department of the University of Bucharest . There were presented 51 communications grouped in five sections as follows: 1. Quantum Field Theory, Elementary Particles, Gravitation; 2. Atomic, Molecular and Nuclear Theory, Astrophysics; 3. Condensed Matter Theory, Statistical Physics; 4. Computational and Mathematical Physics, Nonlinear Phenomena; 5. Interdisciplinary Fields

  18. A Theoretical Framework for Ecological Interface Design

    DEFF Research Database (Denmark)

    Vicente, Kim J.; Rasmussen, Jens

    1988-01-01

    A theoretical framework for designing interfaces for complex systems is de-scribed. The framework, called ecological interface design (EID), suggests a set of principles for designing interfaces in a way that supports the funda-mental properties of human cognition. The basis of EID is the skills...... of the task require. The EID approach extends the concept of direct manipulation inter-faces by taking into account the added complications introduced by complex systems. In this paper, we describe the development of the framework, its theoretical foundations, and examples of its application to various work...

  19. A Unified Grand Tour of Theoretical Physics

    CERN Document Server

    Lawrie, Ian D

    2002-01-01

    A unified account of the principles of theoretical physics, A Unified Grand Tour of Theoretical Physics, Second Edition stresses the inter-relationships between areas that are usually treated as independent. The profound unifying influence of geometrical ideas, the powerful formal similarities between statistical mechanics and quantum field theory, and the ubiquitous role of symmetries in determining the essential structure of physical theories are emphasized throughout.This second edition conducts a grand tour of the fundamental theories that shape our modern understanding of the physical wor

  20. Set theoretical aspects of real analysis

    CERN Document Server

    Kharazishvili, Alexander B

    2014-01-01

    This book addresses a number of questions in real analysis and classical measure theory that are of a set-theoretic flavor. Accessible to graduate students, the beginning of the book presents introductory topics on real analysis and Lebesque measure theory. These topics highlight the boundary between fundamental concepts of measurability and non-measurability for point sets and functions. The remainder of the book deals with more specialized material on set-theoretical real analysis. Problems are included at the end of each chapter.

  1. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schatz, G.C. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  2. Theoretical and quantum mechanics fundamentals for chemists

    CERN Document Server

    Ivanov, Stefan

    2006-01-01

    Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.

  3. Theoretical basis of the new particles

    International Nuclear Information System (INIS)

    Rujula, A.

    1977-01-01

    The four-quark standard gauge field theory of weak, electromagnetic and strong interactions is reviewed and placed into a historical perspective since as early as 1961. Theoretical predictions of the model are compared to experimental observations available as of the Conference date, charm production in e + e - annihilation being in the spotlight. Virtues and shortcomings of the standard model are discussed. The model is concluded to have been an incredibly successful predictive tool. Some theoretical developments around the standard model are also discussed in view of CP violation in SU(2)xU(1) gauge theories, the Higgs' bosons and superunification of weak, strong and electromagnetic interactions

  4. Theoretical models for recombination in expanding gas

    International Nuclear Information System (INIS)

    Avron, Y.; Kahane, S.

    1978-09-01

    In laser isotope separation of atomic uranium, one is confronted with the theoretical problem of estimating the concentration of thermally ionized uranium atoms. To investigate this problem theoretical models for recombination in an expanding gas and in the absence of local thermal equilibrium have been constructed. The expansion of the gas is described by soluble models of the hydrodynamic equation, and the recombination by rate equations. General results for the freezing effect for the suitable ranges of the gas parameters are obtained. The impossibility of thermal equilibrium in expanding two-component systems is proven

  5. Response of Bioluminescent Bacteria to Alkyltin Compounds.

    Science.gov (United States)

    1987-12-01

    found in the butyltiri series of compounds; tributyltin was (’Stimes more toxic than dibutyltin and (- 50 times more toxic than (mono)butyltin. When...correlations between compounds, tributyltin was -35 tine more Kicrotxit and fish bLoessays for pure toxic than dibutyltin end -750 times More compounds and...the compounds as a decrease in toxicity (5) tributyltin compounds ea -150 tines more and a method to study synergistic andtoxic than trinethyltia

  6. [Determination of flavor compounds in foxtail millet wine by gas chromatography-mass spectrometry coupled with headspace solid phase microextraction].

    Science.gov (United States)

    Liu, Jingke; Zhang, Aixia; Li, Shaohui; Zhao, Wei; Zhang, Yuzong; Xing, Guosheng

    2017-11-08

    To comprehensively understand flavor compounds and aroma characteristics of foxtail millet wine, extraction conditions were optimized with 85 μm polyacrylate (PA), 100 μm polydimethylsiloxane (PDMS), 75 μm carboxen (CAR)/PDMS and 50/30 μm divinylbenzene (DVB)/CAR/PDMS fibers. The flavor compounds in foxtail millet wine were investigated by gas chromatography-mass spectrometry (GC-MS) coupled with headspace solid phase microextraction (HS-SPME), and the odor characteristics and intensity were analyzed by odor active values (OAVs). The samples of 8 mL were placed in headspace vials with 1.5 g NaCl, then the headspace vials were heated at 60℃ for 40 min. Using HS-SPME with different fibers, a total of 55 flavor compounds were identified from the samples, including alcohols, esters, benzene derivatives, hydrocarbons, acids, aldehydes, ketones, terpenes, phenols and heterocycle compounds. The main flavor compounds were alcohols compounds. According to their OAVs, phenylethyl alcohol, styrene, 1-methyl-naphthalene, 2-methyl-naphthalene, benzaldehyde, benzeneacetaldehyde and 2-methoxy-phenol were established to be odor-active compounds. Phenylethyl alcohol and benzeneacetaldehyde were the most prominent odor-active compounds. PA and PDMS fibers had good extraction effect for polar and nonpolar compounds, respectively. CAR/PDMS and DVB/CAR/PDMS provided a similar compounds profile for moderate polar compounds. This research comprehensively determined flavor compounds of foxtail millet wine, and provided theoretical basis for product development and quality control.

  7. Wireless Information-Theoretic Security in an Outdoor Topology with Obstacles: Theoretical Analysis and Experimental Measurements

    Directory of Open Access Journals (Sweden)

    Dagiuklas Tasos

    2011-01-01

    Full Text Available This paper presents a Wireless Information-Theoretic Security (WITS scheme, which has been recently introduced as a robust physical layer-based security solution, especially for infrastructureless networks. An autonomic network of moving users was implemented via 802.11n nodes of an ad hoc network for an outdoor topology with obstacles. Obstructed-Line-of-Sight (OLOS and Non-Line-of-Sight (NLOS propagation scenarios were examined. Low-speed user movement was considered, so that Doppler spread could be discarded. A transmitter and a legitimate receiver exchanged information in the presence of a moving eavesdropper. Average Signal-to-Noise Ratio (SNR values were acquired for both the main and the wiretap channel, and the Probability of Nonzero Secrecy Capacity was calculated based on theoretical formula. Experimental results validate theoretical findings stressing the importance of user location and mobility schemes on the robustness of Wireless Information-Theoretic Security and call for further theoretical analysis.

  8. Surfactants, interfaces and pores : a theoretical study

    NARCIS (Netherlands)

    Huinink, H.

    1998-01-01

    The aim of this study was to investigate the behavior of surfactants in porous media by theoretical means. The influence of curvature of a surface on the adsorption has been studied with a mean field lattice (MFL) model, as developed by Scheutjens and Fleer. An analytical theory has been

  9. Theoretical Status of the RHIC Program

    International Nuclear Information System (INIS)

    Jalilian-Marian, Jamal

    2006-01-01

    Since the beginning of its operation, the Relativistic Heavy Ion Collider (RHIC) at the Brookhaven National Lab has produced a wealth of exciting and interesting results. I give a brief overview of the theoretical aspects of the main results from the RHIC program

  10. Search for the Higgs boson theoretical perspectives

    CERN Document Server

    Ridolfi, G

    2001-01-01

    We present a short review of experimental and theoretical constraints on the mass of the Standard Model Higgs boson. We briefly illustrate the unsatisfactory aspects of the standard theory, and we present some general considerations about possible non-standard scenarios.

  11. System identification with information theoretic criteria

    NARCIS (Netherlands)

    A.A. Stoorvogel; J.H. van Schuppen (Jan)

    1995-01-01

    textabstractAttention is focused in this paper on the approximation problem of system identification with information theoretic criteria. For a class of problems it is shown that the criterion of mutual information rate is identical to the criterion of exponential-of-quadratic cost and to

  12. Nucleation at high pressure I: Theoretical considerations.

    NARCIS (Netherlands)

    Luijten, C.C.M.; Dongen, van M.E.H.

    1999-01-01

    A theoretical approach is presented that accounts for the influence of high pressure background gases on the vapor-to-liquid nucleation process. The key idea is to treat the carrier gas pressure as a perturbation parameter that modifies the properties of the nucleating substance. Two important

  13. Theoretical origin of quark mass matrices

    International Nuclear Information System (INIS)

    Mohapatra, R.N.

    1987-01-01

    This paper presents the theoretical origin of specific quark mass matrices in the grand unified theories. The author discusses the first natural derivation of the Stech-type mass matrix in unified gauge theories. A solution to the strong CP-problem is provided

  14. Theoretical and experimental high energy physics

    International Nuclear Information System (INIS)

    Walsh, T.; Ruddick, K.

    1990-01-01

    This report discusses the following topics: The Soudan enterprise; study of strange quarks at Fermilab; direct photons at Fermilab; the Brookhaven programs; AMY and CLEO: studies of e + e - annihilations; cosmic ray studies with the DO muon chamber; progress report on HEP computer upgrade; muon triggering and reconstruction at SSC; and, theoretical high energy physics

  15. Some Model Theoretic Remarks on Bass Modules

    Directory of Open Access Journals (Sweden)

    E. Momtahan

    2011-09-01

    Full Text Available We study Bass modules, Bass rings, and related concepts from a model theoretic point of view. We observe that the class of Bass modules (over a fixed ring is not stable under elementary equivalence. We observe that under which conditions the class of Bass rings are stable under elementary equivalence.

  16. Marketing services of higher education: theoretical aspect

    OpenAIRE

    Evgenyi Polonskyi

    2014-01-01

    The article is devoted to theoretical aspects of the use of marketing activities in institutions of higher education. The author analyzes of education from the standpoint of the marketing mix. The main factors of the external and internal environments affecting the educational institution.

  17. Hybrid quantum teleportation: A theoretical model

    Energy Technology Data Exchange (ETDEWEB)

    Takeda, Shuntaro; Mizuta, Takahiro; Fuwa, Maria; Yoshikawa, Jun-ichi; Yonezawa, Hidehiro; Furusawa, Akira [Department of Applied Physics, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)

    2014-12-04

    Hybrid quantum teleportation – continuous-variable teleportation of qubits – is a promising approach for deterministically teleporting photonic qubits. We propose how to implement it with current technology. Our theoretical model shows that faithful qubit transfer can be achieved for this teleportation by choosing an optimal gain for the teleporter’s classical channel.

  18. EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST ...

    African Journals Online (AJOL)

    EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST BEAM-SLAB. CONSTRUCTION. Girma Zerayohannes and Adil Zekaria. Department of Civil Engineering. Addis Ababa University. ABSTRACT. The use of partially precast beam elements ivith shear connectors in slab construction relieves the requirement of ...

  19. A combined experimental and theoretical study

    Indian Academy of Sciences (India)

    A combined theoretical and experimental study was also performed, which demonstrated that the clus- ters 1–3 with ... silica gel TLC plates (MERCK TLC Plates). The NMR .... tronic μ3-Se and maintains the same number of clus- ter valance ...

  20. Theoretical perspectives on factors affecting the academic ...

    African Journals Online (AJOL)

    Certain student retention theories like those of Tinto, Spady and Bean have described the type of students entering higher education, but have failed to describe some real attributes and life-worlds of these students. The purpose of this article is to present a theoretical model describing the 'circles of progression' of a ...

  1. Theoretical resources for a globalised bioethics

    NARCIS (Netherlands)

    Verkerk, Marian A.; Lindemann, Hilde

    In an age of global capitalism, pandemics, far-flung biobanks, multinational drug trials and telemedicine it is impossible for bioethicists to ignore the global dimensions of their field. However, if they are to do good work on the issues that globalisation requires of them, they need theoretical

  2. Introduction: theoretical framework and research agenda

    NARCIS (Netherlands)

    Zeitlin, J.; Zeitlin, J.

    2015-01-01

    This chapter introduces the theoretical framework and research agenda of the book. It provides an overview of the three contemporaneous trends from which the book departs: the development of experimentalist governance within the EU; the EU’s efforts to extend its rules, norms, standards, and

  3. A theoretical framework of organizational change

    NARCIS (Netherlands)

    Jacobs, G.; Polos, L.; van Witteloostuijn, A.; Christe-Zyse, J.

    2013-01-01

    Purpose – Organizational change is a risky endeavour. Most change initiatives fall short on their goals and produce high opportunity and process costs, which at times outweigh the content benefits of organizational change. This paper seeks to develop a framework, offering a theoretical toolbox to

  4. Fluxless furnace brazing and its theoretical fundamentals

    International Nuclear Information System (INIS)

    Lison, R.

    1979-01-01

    In this paper the theoretical fundamental of fluxless furnace brazing are described. The necessary conditions for a wetting in the vacuum, under a inert-gas and with a reducing gas are discussed. Also other methods to reduce the oxygen partial pressure are described. Some applications of fluxless furnace brazing are outlined. (orig.) [de

  5. Theoretical Studies of Nanoclusters (Briefing Charts)

    Science.gov (United States)

    2015-07-23

    nanoclusters. However, scanning transmission electron microscopy ( STEM ) measures show cluster inversion occurred to produce MgyCux(!) a) copper atoms b...methane (née CLL -1) as a potential explosive ingredient: a theoretical study”, Propellants, Explosives, Pyrotechnics 38, 9-13 (2013). Jesus Paulo L

  6. Theoretical analyses of superconductivity in iron based ...

    African Journals Online (AJOL)

    This paper focuses on the theoretical analysis of superconductivity in iron based superconductor Ba1−xKxFe2As2. After reviewing the current findings on this system, we suggest that phononexciton combined mechanism gives a right order of superconducting transition temperature (TC) for Ba1−xKxFe2As2 . By developing ...

  7. Department of Theoretical Physics. Annual Report 1989

    International Nuclear Information System (INIS)

    1990-01-01

    Abstracts of studies done in 1989 at the Department of Theoretical Physics of the H. Niewodniczanski Institute of Nuclear Physics in Cracow are given together with the lists of personnel, guests, conference papers, lectures, habilitations, ph.d. theses and publications. 45 refs. (A.S.)

  8. RELATIVISTIC HEAVY ION PHYSICS: A THEORETICAL OVERVIEW.

    Energy Technology Data Exchange (ETDEWEB)

    KHARZEEV,D.

    2004-03-28

    This is a mini-review of recent theoretical work in the field of relativistic heavy ion physics. The following topics are discussed initial conditions and the Color Glass Condensate; approach to thermalization and the hydrodynamic evolution; hard probes and the properties of the Quark-Gluon Plasma. Some of the unsolved problems and potentially promising directions for future research are listed as well.

  9. Information theoretic quantification of diagnostic uncertainty.

    Science.gov (United States)

    Westover, M Brandon; Eiseman, Nathaniel A; Cash, Sydney S; Bianchi, Matt T

    2012-01-01

    Diagnostic test interpretation remains a challenge in clinical practice. Most physicians receive training in the use of Bayes' rule, which specifies how the sensitivity and specificity of a test for a given disease combine with the pre-test probability to quantify the change in disease probability incurred by a new test result. However, multiple studies demonstrate physicians' deficiencies in probabilistic reasoning, especially with unexpected test results. Information theory, a branch of probability theory dealing explicitly with the quantification of uncertainty, has been proposed as an alternative framework for diagnostic test interpretation, but is even less familiar to physicians. We have previously addressed one key challenge in the practical application of Bayes theorem: the handling of uncertainty in the critical first step of estimating the pre-test probability of disease. This essay aims to present the essential concepts of information theory to physicians in an accessible manner, and to extend previous work regarding uncertainty in pre-test probability estimation by placing this type of uncertainty within a principled information theoretic framework. We address several obstacles hindering physicians' application of information theoretic concepts to diagnostic test interpretation. These include issues of terminology (mathematical meanings of certain information theoretic terms differ from clinical or common parlance) as well as the underlying mathematical assumptions. Finally, we illustrate how, in information theoretic terms, one can understand the effect on diagnostic uncertainty of considering ranges instead of simple point estimates of pre-test probability.

  10. Child Language Acquisition: Contrasting Theoretical Approaches

    Science.gov (United States)

    Ambridge, Ben; Lieven, Elena V. M.

    2011-01-01

    Is children's language acquisition based on innate linguistic structures or built from cognitive and communicative skills? This book summarises the major theoretical debates in all of the core domains of child language acquisition research (phonology, word-learning, inflectional morphology, syntax and binding) and includes a complete introduction…

  11. 5. Brazilian Symposium on theoretical physics

    International Nuclear Information System (INIS)

    Ferreira, E.

    1975-01-01

    Some aspects of several fields of theoretical physics are discussed, such as atomic nucleus, solid state, nuclear theory, elementary particles and others, some of the theories presented are treated quantum mechanically, and other classically. Most of the papers are of a didatic character [pt

  12. Theoretical and Experimental Investigation of Heterojunction Interfaces

    Science.gov (United States)

    1983-11-01

    every two surface atoms at the junction. In terms of our theoretical alchemy one proton must be added for every two surface atoms. Note that this...Chye. I. Lindau. P PianetU, C. M. Gamer , and W E Spicer, Phys Rev. B 17, 2682 11978|. "J. R. Waldrop and R W. Grant. Appl. Phys. Lett. 34. 630

  13. A game theoretic approach to assignment problems

    NARCIS (Netherlands)

    Klijn, F.

    2000-01-01

    Game theory deals with the mathematical modeling and analysis of conflict and cooperation in the interaction of multiple decision makers. This thesis adopts two game theoretic methods to analyze a range of assignment problems that arise in various economic situations. The first method has as

  14. Theoretical and experimental high energy physics

    International Nuclear Information System (INIS)

    Gasiorowicz, S.; Ruddick, K.

    1988-01-01

    This report discusses experimental and theoretical work in High Energy Physics. Some topics discussed are: quantum field theory; supersymmetry; cosmology; superstring model; relic photinos; inflationary universe; dark matter; standard model; supernovae; semileptonic decay; quantum Langevin equation; underground neutrino detection at Soudan; strange quark systems; cosmic ray detection; superconducting super collider detectors; and studies of direct photon production

  15. Sampling from a system-theoretic viewpoint

    NARCIS (Netherlands)

    Meinsma, Gjerrit; Mirkin, Leonid

    2009-01-01

    This paper studies a system-theoretic approach to the problem of reconstructing an analog signal from its samples. The idea, borrowed from earlier treatments in the control literature, is to address the problem as a hybrid model-matching problem in which performance is measured by system norms. The

  16. Theoretical Foundations of Learning Environments. Second Edition

    Science.gov (United States)

    Jonassen, David, Ed.; Land, Susan, Ed.

    2012-01-01

    "Theoretical Foundations of Learning Environments" provides students, faculty, and instructional designers with a clear, concise introduction to the major pedagogical and psychological theories and their implications for the design of new learning environments for schools, universities, or corporations. Leading experts describe the most…

  17. THEORETICAL ASPECTS OF INTERNAL FINANCIAL CONTROL

    Directory of Open Access Journals (Sweden)

    Dzhamilya F. Ismailova

    2013-01-01

    Full Text Available The article considers the theoretical aspects of internal financial control, summarizes the definition formulated by scientists and experts, analyzed for differences between incompany and intrafarm control. The article discusses the collapse of Enron, notes the general provisions of various types of financial control.

  18. Theoretical Studies in Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Collins, John C.; Roiban, Radu S

    2013-04-01

    This final report summarizes work at Penn State University from June 1, 1990 to April 30, 2012. The work was in theoretical elementary particle physics. Many new results in perturbative QCD, in string theory, and in related areas were obtained, with a substantial impact on the experimental program.

  19. Transport at basin scales: 1. Theoretical framework

    Directory of Open Access Journals (Sweden)

    A. Rinaldo

    2006-01-01

    Full Text Available The paper describes the theoretical framework for a class of general continuous models of the hydrologic response including both flow and transport of reactive solutes. The approach orders theoretical results appeared in disparate fields into a coherent theoretical framework for both hydrologic flow and transport. In this paper we focus on the Lagrangian description of the carrier hydrologic runoff and of the processes embedding catchment-scale generation and transport of matter carried by runoff. The former defines travel time distributions, while the latter defines lifetime distributions, here thought of as contact times between mobile and immobile phases. Contact times are assumed to control mass transfer in a well-mixed approximation, appropriate in cases, like in basin-scale transport phenomena, where the characteristic size of the injection areas is much larger than that of heterogeneous features. As a result, we define general mass-response functions of catchments which extend to transport of matter geomorphologic theories of the hydrologic response. A set of examples is provided to clarify the theoretical results towards a computational framework for generalized applications, described in a companion paper.

  20. N-barN interaction theoretical models

    International Nuclear Information System (INIS)

    Loiseau, B.

    1991-12-01

    In the framework of antinucleon-nucleon interaction theoretical models, our present understanding on the N-barN interaction is discussed, either from quark- or/and meson- and baryon-degrees of freedom, by considering the N-barN annihilation into mesons and the N-barN elastic and charge-exchange scattering. (author) 52 refs., 11 figs., 2 tabs