WorldWideScience

Sample records for alkali metals

  1. Alkali metal ionization detector

    Science.gov (United States)

    Bauerle, James E.; Reed, William H.; Berkey, Edgar

    1978-01-01

    Variations in the conventional filament and collector electrodes of an alkali metal ionization detector, including the substitution of helical electrode configurations for either the conventional wire filament or flat plate collector; or, the substitution of a plurality of discrete filament electrodes providing an in situ capability for transferring from an operationally defective filament electrode to a previously unused filament electrode without removing the alkali metal ionization detector from the monitored environment. In particular, the helical collector arrangement which is coaxially disposed about the filament electrode, i.e. the thermal ionizer, provides an improved collection of positive ions developed by the filament electrode. The helical filament design, on the other hand, provides the advantage of an increased surface area for ionization of alkali metal-bearing species in a monitored gas environment as well as providing a relatively strong electric field for collecting the ions at the collector electrode about which the helical filament electrode is coaxially positioned. Alternatively, both the filament and collector electrodes can be helical. Furthermore, the operation of the conventional alkali metal ionization detector as a leak detector can be simplified as to cost and complexity, by operating the detector at a reduced collector potential while maintaining the sensitivity of the alkali metal ionization detector adequate for the relatively low concentration of alkali vapor and aerosol typically encountered in leak detection applications.

  2. Methods of recovering alkali metals

    Science.gov (United States)

    Krumhansl, James L; Rigali, Mark J

    2014-03-04

    Approaches for alkali metal extraction, sequestration and recovery are described. For example, a method of recovering alkali metals includes providing a CST or CST-like (e.g., small pore zeolite) material. The alkali metal species is scavenged from the liquid mixture by the CST or CST-like material. The alkali metal species is extracted from the CST or CST-like material.

  3. Hydrothermal alkali metal recovery process

    Science.gov (United States)

    Wolfs, Denise Y.; Clavenna, Le Roy R.; Eakman, James M.; Kalina, Theodore

    1980-01-01

    In a coal gasification operation or similar conversion process carried out in the presence of an alkali metal-containing catalyst wherein solid particles containing alkali metal residues are produced, alkali metal constituents are recovered from the particles by treating them with a calcium or magnesium-containing compound in the presence of water at a temperature between about 250.degree. F. and about 700.degree. F. and in the presence of an added base to establish a pH during the treatment step that is higher than would otherwise be possible without the addition of the base. During the treating process the relatively high pH facilitates the conversion of water-insoluble alkali metal compounds in the alkali metal residues into water-soluble alkali metal constituents. The resultant aqueous solution containing water-soluble alkali metal constituents is then separated from the residue solids, which consist of the treated particles and any insoluble materials formed during the treatment step, and recycled to the gasification process where the alkali metal constituents serve as at least a portion of the alkali metal constituents which comprise the alkali metal-containing catalyst. Preferably, the base that is added during the treatment step is an alkali metal hydroxide obtained by water washing the residue solids produced during the treatment step.

  4. Upgrading platform using alkali metals

    Science.gov (United States)

    Gordon, John Howard

    2014-09-09

    A process for removing sulfur, nitrogen or metals from an oil feedstock (such as heavy oil, bitumen, shale oil, etc.) The method involves reacting the oil feedstock with an alkali metal and a radical capping substance. The alkali metal reacts with the metal, sulfur or nitrogen content to form one or more inorganic products and the radical capping substance reacts with the carbon and hydrogen content to form a hydrocarbon phase. The inorganic products may then be separated out from the hydrocarbon phase.

  5. Alkali metal and alkali earth metal gadolinium halide scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Bourret-Courchesne, Edith; Derenzo, Stephen E.; Parms, Shameka; Porter-Chapman, Yetta D.; Wiggins, Latoria K.

    2016-08-02

    The present invention provides for a composition comprising an inorganic scintillator comprising a gadolinium halide, optionally cerium-doped, having the formula A.sub.nGdX.sub.m:Ce; wherein A is nothing, an alkali metal, such as Li or Na, or an alkali earth metal, such as Ba; X is F, Br, Cl, or I; n is an integer from 1 to 2; m is an integer from 4 to 7; and the molar percent of cerium is 0% to 100%. The gadolinium halides or alkali earth metal gadolinium halides are scintillators and produce a bright luminescence upon irradiation by a suitable radiation.

  6. Corrosion by the Alkali Metals

    International Nuclear Information System (INIS)

    This is a review of the state of the art of corrosion testing of materials by the alkali metals, the models proposed to explain the observed corrosion results, and the status of materials selection for application in alkali metal-cooled systems. Corrosion of structural and fuel cladding materials by liquid Na and NaK has been studied intensively, but intermittently for the last 18 years. These studies and the liquid-metal-cooled reactors in operation demonstrate that stainless steels can be considered for structural and cladding applications below 650°C. Above this temperature increased corrosion and radiation-induced embrittlement make them unsatisfactory. Corrosion models are reviewed and their inability to explain all the experimental observations discussed. An alternate model is proposed which qualitatively is in agreement with experimental observations. In this model, the rate-controlling step is either the surface reaction of Fe with ''available oxygen'' (dissolved Na2O) to form an Fe-O-Na complex or the rate at which ''available oxygen'' can reach the surface to form the complex; which process is rate controlling depends on the temperature, Na velocity and oxygen concentration in the Na. The solution chemistry of oxygen, carbon and alkali metal-oxygen-transition metal complexes dissolved in the alkali metals is reviewed. ''Molecular'' complexes appear unlikely to exist in solution in the alkali metals, although the thermodynamic tendencies for them to form suggest that stable bonds exist in solution between oxygen, the transition and the alkali metals. The insolubility of carbon in ''oxygen-free'' sodium indicates that carbon transfer may be associated with oxygen in sodium down to very low oxygen levels, although experimental data do not generally confirm this postulate. Corrosion of refractory metals by boiling alkali metals at temperatures above 1000°C is markedly affected by impurities in either the liquid or refractory metal; the addition of Ti, Zr or

  7. Alkali and transition metal phospholides

    International Nuclear Information System (INIS)

    Major tendencies in modern chemistry of alkali and transition metal phospholides (phosphacyclopentadienides) are systematized, analyzed and generalized. Basic methods of synthesis of these compounds are presented. Their chemical properties are considered with a special focus on their complexing ability. Potential applications of phospholides and their derivatives are discussed. The bibliography includes 184 references

  8. Alkali metal sources for OLED devices

    Science.gov (United States)

    Cattaneo, Lorena; Longoni, Giorgio; Bonucci, Antonio; Tominetti, Stefano

    2005-07-01

    In OLED organic layers electron injection is improved by using alkali metals as cathodes, to lower work function or, as dopants of organic layer at cathode interface. The creation of an alkali metal layer can be accomplished through conventional physical vapor deposition from a heated dispenser. However alkali metals are very reactive and must be handled in inert atmosphere all through the entire process. If a contamination takes place, it reduces the lithium deposition rate and also the lithium total yield in a not controlled way. An innovative alkali metal dispensing technology has been developed to overcome these problems and ensure OLED alkali metal cathode reliability. The alkali Metal dispenser, called Alkamax, will be able to release up to a few grams of alkali metals (in particular Li and Cs) throughout the adoption of a very stable form of the alkali metal. Lithium, for example, can be evaporated "on demand": the evaporation could be stopped and re-activated without losing alkali metal yield because the metal not yet consumed remains in its stable form. A full characterization of dispensing material, dispenser configuration and dispensing process has been carried out in order to optimize the evaporation and deposition dynamics of alkali metals layers. The study has been performed applying also inside developed simulations tools.

  9. Alkali-metal intercalation in carbon nanotubes

    Science.gov (United States)

    Béguin, F.; Duclaux, L.; Méténier, K.; Frackowiak, E.; Salvetat, J. P.; Conard, J.; Bonnamy, S.; Lauginie, P.

    1999-09-01

    We report on successful intercalation of multiwall (MWNT) and single wall (SWNT) carbon nanotubes with alkali metals by electrochemical and vapor phase reactions. A LiC10 compound was produced by full electrochemical reduction of MWNT. KC8 and CsC8-MWNT first stage derivatives were synthesized in conditions of alkali vapor saturation. Their identity periods and the 2×2 R 0° alkali superlattice are comparable to their parent graphite compounds. The dysonian shape of KC8 EPR line and the temperature-independent Pauli susceptibility are both characteristic of a metallic behavior, which was confirmed by 13C NMR anisotropic shifts. Exposure of SWNT bundles to alkali vapor led to an increase of the pristine triangular lattice from 1.67 nm to 1.85 nm and 1.87 nm for potassium and rubidium, respectively.

  10. Recovery of alkali metal constituents from catalytic coal conversion residues

    Science.gov (United States)

    Soung, W.Y.

    In a coal gasification operation (32) or similar conversion process carried out in the presence of an alkali metal-containing catalyst wherein particles containing alkali metal residues are produced, alkali metal constituents are recovered from the particles by contacting them with water or an aqueous solution to remove water-soluble alkali metal constituents and produce an aqueous solution enriched in said constituents. The aqueous solution thus produced is then contacted with carbon dioxide to precipitate silicon constituents, the pH of the resultant solution is increased, preferably to a value in the range between about 12.5 and about 15.0, and the solution of increased pH is evaporated to increase the alkali metal concentration. The concentrated aqueous solution is then recycled to the conversion process where the alkali metal constituents serve as at least a portion of the alkali metal constituents which comprise the alkali metal-containing catalyst.

  11. Alkali metals in fungi of forest soil

    International Nuclear Information System (INIS)

    The high affinity of forest soil fungi for alkali metals such as potassium, rubidium, caesium as well as radiocaesium is shown and discussed. Good positive correlation was found between K: Rb concentration ratios in soil and in fungi, when correlation between K: Cs concentration ratios was less pronounced. (LN)

  12. Developments in alkali-metal atomic magnetometry

    Science.gov (United States)

    Seltzer, Scott Jeffrey

    Alkali-metal magnetometers use the coherent precession of polarized atomic spins to detect and measure magnetic fields. Recent advances have enabled magnetometers to become competitive with SQUIDs as the most sensitive magnetic field detectors, and they now find use in a variety of areas ranging from medicine and NMR to explosives detection and fundamental physics research. In this thesis we discuss several developments in alkali-metal atomic magnetometry for both practical and fundamental applications. We present a new method of polarizing the alkali atoms by modulating the optical pumping rate at both the linear and quadratic Zeeman resonance frequencies. We demonstrate experimentally that this method enhances the sensitivity of a potassium magnetometer operating in the Earth's field by a factor of 4, and we calculate that it can reduce the orientation-dependent heading error to less than 0.1 nT. We discuss a radio-frequency magnetometer for detection of oscillating magnetic fields with sensitivity better than 0.2 fT/ Hz , which we apply to the observation of nuclear magnetic resonance (NMR) signals from polarized water, as well as nuclear quadrupole resonance (NQR) signals from ammonium nitrate. We demonstrate that a spin-exchange relaxation-free (SERF) magnetometer can measure all three vector components of the magnetic field in an unshielded environment with comparable sensitivity to other devices. We find that octadecyltrichlorosilane (OTS) acts as an anti-relaxation coating for alkali atoms at temperatures below 170°C, allowing them to collide with a glass surface up to 2,000 times before depolarizing, and we present the first demonstration of high-temperature magnetometry with a coated cell. We also describe a reusable alkali vapor cell intended for the study of interactions between alkali atoms and surface coatings. Finally, we explore the use of a cesium-xenon SERF comagnetometer for a proposed measurement of the permanent electric dipole moments (EDMs

  13. Coprecipitation of alkali metal ions with calcium carbonate

    International Nuclear Information System (INIS)

    The coprecipitation of alkali metal ions Li+, Na+, K+ and Rb+ with calcium carbonate has been studied experimentally and the following results have been obtained: (1) Alkali metal ions are more easily coprecipitated with aragonite than with calcite. (2) The relationship between the amounts of alkali metal ions coprecipitated with aragonite and their ionic radii shows a parabolic curve with a peak located at Na+ which has approximately the same ionic radius as Ca2+. (3) However, the amounts of alkali metal ions coprecipitated with calcite decrease with increasing ionic radius of alkali metals. (4) Our results support the hypothesis that (a) alkali metals are in interstitial positions in the crystal structure of calcite and do not substitute for Ca2+ in the lattice, but (b) in aragonite, alkali metals substitute for Ca2+ in the crystal structure. (5) Magnesium ions in the parent solution increase the amounts of alkali metal ions (Li+, Na+, K+ and Rb+) coprecipitated with calcite but decrease those with aragonite. (6) Sodium-bearing aragonite decreases the incorporation of other alkali metal ions (Li+, K+ and Rb+) into the aragonite. (author)

  14. Cathode architectures for alkali metal / oxygen batteries

    Energy Technology Data Exchange (ETDEWEB)

    Visco, Steven J; Nimon, Vitaliy; De Jonghe, Lutgard C; Volfkovich, Yury; Bograchev, Daniil

    2015-01-13

    Electrochemical energy storage devices, such as alkali metal-oxygen battery cells (e.g., non-aqueous lithium-air cells), have a cathode architecture with a porous structure and pore composition that is tailored to improve cell performance, especially as it pertains to one or more of the discharge/charge rate, cycle life, and delivered ampere-hour capacity. A porous cathode architecture having a pore volume that is derived from pores of varying radii wherein the pore size distribution is tailored as a function of the architecture thickness is one way to achieve one or more of the aforementioned cell performance improvements.

  15. Superconductivity in alkali metal intercalated iron selenides.

    Science.gov (United States)

    Krzton-Maziopa, A; Svitlyk, V; Pomjakushina, E; Puzniak, R; Conder, K

    2016-07-27

    Alkali metal intercalated iron selenide superconductors A x Fe2-y Se2 (where A  =  K, Rb, Cs, Tl/K, and Tl/Rb) are characterized by several unique properties, which were not revealed in other superconducting materials. The compounds crystallize in overall simple layered structure with FeSe layers intercalated with alkali metal. The structure turned out to be pretty complex as the existing Fe-vacancies order below ~550 K, which further leads to an antiferromagnetic ordering with Néel temperature fairly above room temperature. At even lower temperatures a phase separation is observed. While one of these phases stays magnetic down to the lowest temperatures the second is becoming superconducting below ~30 K. All these effects give rise to complex relationships between the structure, magnetism and superconductivity. In particular the iron vacancy ordering, linked with a long-range magnetic order and a mesoscopic phase separation, is assumed to be an intrinsic property of the system. Since the discovery of superconductivity in those compounds in 2010 they were investigated very extensively. Results of the studies conducted using a variety of experimental techniques and performed during the last five years were published in hundreds of reports. The present paper reviews scientific work concerning methods of synthesis and crystal growth, structural and superconducting properties as well as pressure investigations. PMID:27248118

  16. Superconductivity in alkali metal intercalated iron selenides

    Science.gov (United States)

    Krzton-Maziopa, A.; Svitlyk, V.; Pomjakushina, E.; Puzniak, R.; Conder, K.

    2016-07-01

    Alkali metal intercalated iron selenide superconductors A x Fe2‑y Se2 (where A  =  K, Rb, Cs, Tl/K, and Tl/Rb) are characterized by several unique properties, which were not revealed in other superconducting materials. The compounds crystallize in overall simple layered structure with FeSe layers intercalated with alkali metal. The structure turned out to be pretty complex as the existing Fe-vacancies order below ~550 K, which further leads to an antiferromagnetic ordering with Néel temperature fairly above room temperature. At even lower temperatures a phase separation is observed. While one of these phases stays magnetic down to the lowest temperatures the second is becoming superconducting below ~30 K. All these effects give rise to complex relationships between the structure, magnetism and superconductivity. In particular the iron vacancy ordering, linked with a long-range magnetic order and a mesoscopic phase separation, is assumed to be an intrinsic property of the system. Since the discovery of superconductivity in those compounds in 2010 they were investigated very extensively. Results of the studies conducted using a variety of experimental techniques and performed during the last five years were published in hundreds of reports. The present paper reviews scientific work concerning methods of synthesis and crystal growth, structural and superconducting properties as well as pressure investigations.

  17. Study on alkali metal thermoelectric converter

    International Nuclear Information System (INIS)

    The alkali metal thermoelectric converter (AMTEC) utilizing the sodium ion conducting β''-alumina solid electrolyte (BASE) is a device to convert heat energy to electric energy directly. It is characterized by high conversion efficiencies (20-40%), high power densities (1 W/cm2), no moving parts, low maintenance requirements, high durability, and efficiency independent of size. Because of these merits, AMTEC is one of the most promising candidate for dispersed small scale power station, remote power station and aerospace power systems. In this paper, the theoretical and experimental studies on the thin film electrodes characteristics, power generating characteristics, cell efficiency, integral electrode with large current lead, porous metal current lead, series connected cells power generation, potassium AMTEC, wick return AMTEC and system analysis for space and grand use are reported. (J.P.N.) 79 refs

  18. High-Order Dispersion Coefficients for Alkali-metal Atoms

    Institute of Scientific and Technical Information of China (English)

    KANG Shuai; DING Chi-Kun; CHEN Chang-Yong; WU Xue-Qing

    2013-01-01

    High-order dispersion coefficients C9,C11,C12,and C13 for the ground-state alkali-metals were calculated by combining the l-dependent model potential of alkali-metal atoms and linear variation method based on B-spline basis functions.The results were compared.

  19. The structure of metallic complexes of polyacetylene with alkali metals

    Science.gov (United States)

    Baughman, R. H.; Murthy, N. S.; Miller, G. G.

    1983-07-01

    The crystal structures of sodium, potassium, rubidium, and cesium doped polyacetylene have been determined using crystal packing and x-ray diffraction analyses. Each of these metallic complexes is tetragonal, with the polyacetylene chains forming a host lattice in which the alkali metal ions are present in channels. Lithium appears to be too small to stabilize the channel structure and an amorphous structure is observed. Predicted unit cell parameters and x-ray diffraction intensities are in agreement with observed values. Similarities with the alkali metal doped graphite suggest that hybridization between carbon pz orbitals and metal s orbitals occurs. Such hybridization is expected to result in a high conductivity component normal to the chain direction. On the other hand, direct overlap between polymer chains appears small, since alkali metal columns separate polymer chains. Compositions calculated for the channel structures (from meridional diffraction spacings, the intensity of equatorial diffraction lines, measured volume expansion, and distances in model complexes) all range from y=0.12 to 0.18 for (CHMy)x, where M is sodium, potassium, rubidium, or cesium.

  20. The Alkali Metal Interactions with MgO Nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Beheshtian, Javad [Shahid Rajaee Teacher Training University, Tehran (Iran, Islamic Republic of); Peyghan, Ali Ahmadi; Bagheri, Zargham [Islamic Azad University, Islamshahr Branch, Tehran (Iran, Islamic Republic of); Kamfiroozi, M. [Islamic Azad University, Shiraz Branch, Shiraz (Iran, Islamic Republic of)

    2012-06-15

    Adsorption of alkali metals (Li, Na, and K) on the surface of magnesium oxide nanotubes (MgONTs) with different diameters was investigated using density functional theory. According to the obtained results, the most stable adsorption site was found to be atop the oxygen atom of the tube surface with adsorption energies in the range of .0.25 to .0.74 eV. HOMO-LUMO gap (E{sub g}) of the tubes dramatically decreases upon the adsorption of the alkali metals, resulting in enhancement of their electrical conductivity enhancement. The order of E{sub g} decrement caused by the metal adsorption is as follows: K > Na > Li. The results suggest that the MgONTs were transformed from semi-insulator to semiconductor upon the alkali metal adsorption. Increasing the tube diameter, the HOMO/LUMO gap of the pristine tube is enhanced and adsorption energies of the alkali metals are decreased

  1. The 4843 Alkali Metal Storage Facility Closure Plan

    International Nuclear Information System (INIS)

    The 4843 AMSF has been used primarily to provide a centralized building to receive and store dangerous and mixed alkali metal waste, including sodium and lithium, which has been generated at the Fast Flux Test Facility and at various other Hanford Site operations that used alkali metals. Most of the dangerous and mixed alkali metal waste received consists of retired equipment from liquid sodium processes. The unit continues to store material. In general, only solid alkali metal waste that is water reactive is stored at the 4843 AMSF. The 4843 AMSF will be closed in a manner consistent with Ecology guidelines and regulations (WAC 173-303-610). The general closure procedure is detailed as follows

  2. Hall Determination of Atomic Radii of Alkali Metals

    Science.gov (United States)

    Houari, Ahmed

    2008-01-01

    I will propose here an alternative method for determining atomic radii of alkali metals based on the Hall measurements of their free electron densities and the knowledge of their crystal structure. (Contains 2 figures.)

  3. Fundamental study on alkali metal thermoelectric converter

    International Nuclear Information System (INIS)

    The alkali metal thermoelectric converter (AMTEC) utilizing the sodium ion conducting β''-alumina is a device to convert heat energy to electric energy directly. In this paper, the results of theoretical and experimental studies on AMTEC power generating characteristics, internal electrical resistances of single cell, and system analysis of AMTEC power generating systems are reported. This paper consists of 5 chapters, which are summarized as follows: In chapter 1, a theoretical explanation of AMTEC, a brief survey of the research and development history of AMTEC and a purpose of this paper are reported. In chapter 2, the properties of β''-alumina, preparations of thin film electrodes, and special attention points to be paid in handling of β''-alumina and film electrodes are reported. The AMTEC power generating characteristics of the tubular cells are also reported. In chapter 3, the experimental results of the disk type cells and the theoretical considerations about internal resistances are reported. The causes of electrode erosion are also reported. In chapter 4, the system analysis on AMTEC steam-turbine combined cycle for a dispersed power station and AMTEC power system for a aerospace power are reported. Chapter 5 summarizes major results achieved in the preceding four chapters as a concluding remark. (J.P.N.) 62 refs

  4. Bioinorganic Chemistry of the Alkali Metal Ions.

    Science.gov (United States)

    Kim, Youngsam; Nguyen, Thuy-Tien T; Churchill, David G

    2016-01-01

    The common Group 1 alkali metals are indeed ubiquitous on earth, in the oceans and in biological systems. In this introductory chapter, concepts involving aqueous chemistry and aspects of general coordination chemistry and oxygen atom donor chemistry are introduced. Also, there are nuclear isotopes of importance. A general discussion of Group 1 begins from the prevalence of the ions, and from a comparison of their ionic radii and ionization energies. While oxygen and water molecule binding have the most relevance to biology and in forming a detailed understanding between the elements, there is a wide range of basic chemistry that is potentially important, especially with respect to biological chelation and synthetic multi-dentate ligand design. The elements are widely distributed in life forms, in the terrestrial environment and in the oceans. The details about the workings in animal, as well as plant life are presented in this volume. Important biometallic aspects of human health and medicine are introduced as well. Seeing as the elements are widely present in biology, various particular endogenous molecules and enzymatic systems can be studied. Sodium and potassium are by far the most important and central elements for consideration. Aspects of lithium, rubidium, cesium and francium chemistry are also included; they help in making important comparisons related to the coordination chemistry of Na(+) and K(+). Physical methods are also introduced. PMID:26860297

  5. Phonon Dispersion Relations in Alkali Metals

    International Nuclear Information System (INIS)

    It has been shown in this paper that the phonon dispersion curves of sodium in the [100], [110] and [111] symmetry directions can be explained well on the basis of a simple model, where one has to consider only central force constants between nearest and next nearest neighbours. The tangential force constant between the nearest neighbours is very much smaller as compared to the radial force constant, while for the next nearest neighbours the radial and tangential force constants are comparable. The calculation is carried out on the basis of the model suggested by de Launay, where it is shown that the conduction electrons exert a volume force for longitudinal modes. The stiffness constant of the electron gas is its bulk modulus which in de Launay's model is equal to the Cauchy discrepancy (C12-C14) for the cubic crystals. The three force constants α1, α2 and α1' can be determined from the measured elastic constants and the secular equation can be solved to give the dispersion curves. The dispersion curves have also been obtained using the calculated values of the bulk modulus of the electron gas after considering not only the exchange and correlation energies but also the Fermi kinetic energy. These also agree fairly well with experiment. The measured elastic constants as well as calculated bulk modulus of the electron gas indicate that the Cauchy relation C12 = C44 holds good approximately in alkali metals. This result is rather surprising as it requires that the interaction between the atoms be central in nature in spite of the metallic binding. A justification for this has been given by Cochran. A model with four force constants is being worked out. They can be determined from the three elastic constants and calculated bulk modulus of the electron gas. (author)

  6. On-chip fabrication of alkali-metal vapor cells utilizing an alkali-metal source tablet

    International Nuclear Information System (INIS)

    We describe a novel on-chip microfabrication technique for the alkali-metal vapor cell of an optically pumped atomic magnetometer (OPAM), utilizing an alkali-metal source tablet (AMST). The newly proposed AMST is a millimeter-sized piece of porous alumina whose considerable surface area holds deposited alkali-metal chloride (KCl) and barium azide (BaN6), source materials that effectively produce alkali-metal vapor at less than 400 °C. Our experiments indicated that the most effective pore size of the AMST is between 60 and 170 µm. The thickness of an insulating glass spacer holding the AMST was designed to confine generated alkali metal to the interior of the vapor cell during its production, and an integrated silicon heater was designed to seal the device using a glass frit, melted at an optimum temperature range of 460–490 °C that was determined by finite element method thermal simulation. The proposed design and AMST were used to successfully fabricate a K cell that was then operated as an OPAM with a measured sensitivity of 50 pT. These results demonstrate that the proposed concept for on-chip microfabrication of alkali-metal vapor cells may lead to effective replacement of conventional glassworking approaches. (paper)

  7. Maternal exposure to alkali, alkali earth, transition and other metals: Concentrations and predictors of exposure

    International Nuclear Information System (INIS)

    Most studies of metals exposure focus on the heavy metals. There are many other metals (the transition, alkali and alkaline earth metals in particular) in common use in electronics, defense industries, emitted via combustion and which are naturally present in the environment, that have received limited attention in terms of human exposure. We analysed samples of whole blood (172), urine (173) and drinking water (172) for antimony, beryllium, bismuth, cesium, gallium, rubidium, silver, strontium, thallium, thorium and vanadium using ICPMS. In general most metals concentrations were low and below the analytical limit of detection with some high concentrations observed. Few factors examined in regression models were shown to influence biological metals concentrations and explained little of the variation. Further study is required to establish the source of metals exposures at the high end of the ranges of concentrations measured and the potential for any adverse health impacts in children. - This study has demonstrated exposure to alkali, alkali earth and transition metals in pregnant women with factors such as breastfeeding, fish oil use and diet affecting exposures

  8. Elucidation of transport mechanism and enhanced alkali ion transference numbers in mixed alkali metal-organic ionic molten salts.

    Science.gov (United States)

    Chen, Fangfang; Forsyth, Maria

    2016-07-28

    Mixed salts of Ionic Liquids (ILs) and alkali metal salts, developed as electrolytes for lithium and sodium batteries, have shown a remarkable ability to facilitate high rate capability for lithium and sodium electrochemical cycling. It has been suggested that this may be due to a high alkali metal ion transference number at concentrations approaching 50 mol% Li(+) or Na(+), relative to lower concentrations. Computational investigations for two IL systems illustrate the formation of extended alkali-anion aggregates as the alkali metal ion concentration increases. This tends to favor the diffusion of alkali metal ions compared with other ionic species in electrolyte solutions; behavior that has recently been reported for Li(+) in a phosphonium ionic liquid, thus an increasing alkali transference number. The mechanism of alkali metal ion diffusion via this extended coordination environment present at high concentrations is explained and compared to the dynamics at lower concentrations. Heterogeneous alkali metal ion dynamics are also evident and, somewhat counter-intuitively, it appears that the faster ions are those that are generally found clustered with the anions. Furthermore these fast alkali metal ions appear to correlate with fastest ionic liquid solvent ions. PMID:27375042

  9. Transport properties of alkali metal doped fullerides

    International Nuclear Information System (INIS)

    We have studied the intercage interactions between the adjacent C60 cages and expansion of lattice due to the intercalation of alkali atoms based on the spring model to estimate phonon frequencies from the dynamical matrix for the intermolecular alkali-C60 phonons. We considered a two-peak model for the phonon density of states to investigate the nature of electron pairing mechanism for superconducting state in fullerides. Coulomb repulsive parameter and the electron phonon coupling strength are obtained within the random phase approximation. Transition temperature, Tc, is obtained in a situation when the free electrons in lowest molecular orbital are coupled with alkali-C60 phonons as 5 K, which is much lower as compared to reported Tc (20 K). The superconducting pairing is mainly driven by the high frequency intramolecular phonons and their effects enhance it to 22 K. The importance of the present study, the pressure effect and normal state transport properties are calculated within the same model leading superconductivity

  10. Transport properties of alkali metal doped fullerides

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Daluram, E-mail: daluramyadav@gmail.com; Yadav, Nishchhal, E-mail: somyadav@gmail.com [School of studies in Physics, Vikram University, Ujjain (M.P) India (India)

    2015-07-31

    We have studied the intercage interactions between the adjacent C{sub 60} cages and expansion of lattice due to the intercalation of alkali atoms based on the spring model to estimate phonon frequencies from the dynamical matrix for the intermolecular alkali-C{sub 60} phonons. We considered a two-peak model for the phonon density of states to investigate the nature of electron pairing mechanism for superconducting state in fullerides. Coulomb repulsive parameter and the electron phonon coupling strength are obtained within the random phase approximation. Transition temperature, T{sub c}, is obtained in a situation when the free electrons in lowest molecular orbital are coupled with alkali-C{sub 60} phonons as 5 K, which is much lower as compared to reported T{sub c} (20 K). The superconducting pairing is mainly driven by the high frequency intramolecular phonons and their effects enhance it to 22 K. The importance of the present study, the pressure effect and normal state transport properties are calculated within the same model leading superconductivity.

  11. Heat transfer characteristics of alkali metals flowing across tube banks

    International Nuclear Information System (INIS)

    For the purpose of getting heat transfer coefficients of alkali metals flowing across tube banks at an acceptable level, we propose to use an inviscid-irrotational flow model, which is based on our flow visualization experiment. We show that the heat transfer coefficients obtained for the condition where only the test rod is heated in tube banks considerably differ from those obtained for the condition where all the rods are heated, because of interference between thick thermal boundary layers of alkali metals. We also confirm that the analytical values obtained by this flow model are in a reasonable agreement with experimental values. (author)

  12. Electron Mean-Free Paths in the Alkali Metals

    OpenAIRE

    Wertheim, G.K.; Riffe, D. Mark; Smith, N.V.; Citrin, P. H.

    1992-01-01

    Photoemission data in which the signal from the first atomic layer is well resolved from that of the bulk are used to determine accurately the kinetic-energy dependence of the inelastic-electron mean free path in the alkali metals. At the higher kinetic energies, the data are in very good agreement with the theory of Penn. Below about 10 eV, the mean free path in the heavier alkali metals drops markedly below the theoretical values. This is attributed to electron decay processes involvi...

  13. Aqueous alkali metal hydroxide insoluble cellulose ether membrane

    Science.gov (United States)

    Hoyt, H. E.; Pfluger, H. L. (Inventor)

    1969-01-01

    A membrane that is insoluble in an aqueous alkali metal hydroxide medium is described. The membrane is a resin which is a water-soluble C2-C4 hydroxyalkyl cellulose ether polymer and an insolubilizing agent for controlled water sorption, a dialytic and electrodialytic membrane. It is particularly useful as a separator between electrodes or plates in an alkaline storage battery.

  14. Structural models for alkali-metal complexes of polyacetylene

    Science.gov (United States)

    Murthy, N. S.; Shacklette, L. W.; Baughman, R. H.

    1990-02-01

    Structural models for a stage-2 complex are proposed for polyacetylene doped with less than about 0.1 potassium or rubidium atoms per carbon. These structures utilize as a basic motif an alkali-metal column surrounded by four planar-zig-zag polyacetylene chains, a structure found at the highest dopant levels. In the new stage-2 structures, each polyacetylene chain neighbors only one alkali-metal column, so the phase contains four polymer chains per alkali-metal column. Basic structural aspects for stage-1 and stage-2 structures are now established for both potassium- and rubidium-doped polyacetylene. X-ray-diffraction and electrochemical data show that undoped and doped phases coexist at low dopant concentrations (<0.06 K atom per C). X-ray-diffraction data, down to a Bragg spacing of 1.3 Å, for polyacetylene heavily doped with potassium (0.125-0.167 K atom per C) is fully consistent with our previously proposed stage-1 tetragonal unit cell containing two polyacetylene chains per alkali-metal column. There is no evidence for our samples requiring a distortion to a monoclinic unit cell as reported by others for heavily doped samples. The nature of structural transformations and the relationship between structure and electronic properties are discussed for potassium-doped polyacetylene.

  15. Apparatus for use in a liquid alkali metal environment

    International Nuclear Information System (INIS)

    Apparatus is described for use in a liquid alkali metal environment consisting of components having complementary bearing surfaces in which one of the components has a bearing surface of stainless steel and another of the components has an aluminised complementary bearing surface. Examples are given of the use of the invention in heat exchange apparatus in liquid metal cooled fast breeder reactors; one example is in connection with the fuel subassembly in such a reactor. (U.K.)

  16. Density functional study of ferromagnetism in alkali metal thin films

    Indian Academy of Sciences (India)

    Prasenjit Sen

    2010-04-01

    Electronic and magnetic structures of (1 0 0) films of K and Cs, having thicknesses of one to seven layers, are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT), using both local spin density approximation (LSDA) and the PW91 generalized gradient approximation (GGA). Only a six-layer Cs film is found to have a ferromagnetic (FM) state which is degenerate with a paramagnetic (PM) state within the accuracy of these calculations. These results are compared with those obtained from calculations on a finite-thickness uniform jellium model (UJM), and it is argued that within LSDA or GGA, alkali metal thin films cannot be claimed to have an FM ground state. Relevance of these results to the experiments on transition metal-doped alkali metal thin films and bulk hosts are also discussed.

  17. Alkali Metal Coolants. Proceedings of the Symposium on Alkali Metal Coolants - Corrosion Studies and System Operating Experience

    International Nuclear Information System (INIS)

    Proceedings of a Symposium organized by the IAEA and held in Vienna, 28 November - 2 December 1966. The meeting was attended by 107 participants from 16 countries and two international organizations. Contents: Review papers (2 papers); Corrosion of steels and metal alloys (6 papers); Mass transfer in alkali metal systems, behaviour of carbon (5 papers); Effects of sodium environment on mechanical properties of materials (3 papers); Effect of water leakage into sodium systems (2 papers); Design-and operation of testing apparatus (6 papers); Control, measurements and removal of impurities (13 papers); Corrosion by other alkali metals: NaK, K, Li, Cs (6 papers); Behaviour of fission products (3 papers). Each paper is in its original language (32 English, 6 French and 8 Russian) and is preceded by an abstract in English and one in the original language if this is not English. Discussions are in English. (author)

  18. Chemical compatibility of structural materials in alkali metals

    International Nuclear Information System (INIS)

    The objectives of this task are to (a) evaluate the chemical compatibility of structural alloys such as V-5 wt.%Cr-5 wt.%Ti alloy and Type 316 stainless steel for application in liquid alkali metals such as lithium and sodium-78 wt.% potassium (NaK) at temperatures in the range that are of interest for International Thermonuclear Experimental Reactor (ITER); (b) evaluate the transfer of nonmetallic elements such as oxygen, nitrogen, carbon, and hydrogen between structural materials and liquid metals; and (c) evaluate the effects of such transfers on the mechanical and microstructural characteristics of the materials for long-term service in liquid-metal-environments

  19. Chemical compatibility of structural materials in alkali metals

    Energy Technology Data Exchange (ETDEWEB)

    Natesan, K.; Rink, D.L.; Haglund, R. [Argonne National Lab., Chicago, IL (United States)] [and others

    1995-04-01

    The objectives of this task are to (a) evaluate the chemical compatibility of structural alloys such as V-5 wt.%Cr-5 wt.%Ti alloy and Type 316 stainless steel for application in liquid alkali metals such as lithium and sodium-78 wt.% potassium (NaK) at temperatures in the range that are of interest for International Thermonuclear Experimental Reactor (ITER); (b) evaluate the transfer of nonmetallic elements such as oxygen, nitrogen, carbon, and hydrogen between structural materials and liquid metals; and (c) evaluate the effects of such transfers on the mechanical and microstructural characteristics of the materials for long-term service in liquid-metal-environments.

  20. 40 CFR 721.4663 - Fluorinated carboxylic acid alkali metal salts.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Fluorinated carboxylic acid alkali... Specific Chemical Substances § 721.4663 Fluorinated carboxylic acid alkali metal salts. (a) Chemical... fluorinated carboxylic acid alkali metal salts (PMNs P-95-979/980/981) are subject to reporting under...

  1. Synthesis, structure peculiarities and electric conductivity of alkali metal-rare earth silicates (germanates)

    International Nuclear Information System (INIS)

    The process of obtaining of rare earth-alkali metal silicates (germanates) is studied. The analysis of possibilities of structural disordering of alkaline cations in these structures is given. The interaction of the structure of different by the composition alkali alkali metal - rare earth silicates with electric conductivity values is shown

  2. Synthesis and Structural Characterization of Alkali Metal Guanidinates

    Institute of Scientific and Technical Information of China (English)

    LUO,Yun-Jie; YAO,Ying-Ming; ZHANG,Yong; SHEN,Qi

    2007-01-01

    Reactions of 1,3-diisopropylcarbodiimide with alkali metal amides,MN(SiMe3)2(M=Li or Na)in hexane or THF produced the alkali metal guanidinates{(j-PrN)2C[N(SiMe3)2]Li}2(1)and{(i-PrN)2C[N(SiMe3)2]Na(THF)}2(2)in nearly quantitative yields.Both complexes 1 and 2 were well characterized by elemental analysis,IR spectra,1H and 13C NMR spectra,and X-ray diffraction.It was found that the guanidinates adopt different coordination modes in these complexes.

  3. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fuentealba, P. (Chile Univ., Santiago (Chile). Departamento de Fisica and Centro de Mecanica Cuantica Aplicada (CMCA)); Reyes, O. (Chile Univ., Santiago (Chile). Dept. de Fisica)

    1993-08-14

    The electric static dipole polarizability [alpha], quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability [gamma] have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability [gamma]. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author).

  4. Inner-shell excitation of alkali-metal atoms

    International Nuclear Information System (INIS)

    Inner-shell excitation of alkali-metal atoms, which leads to auto-ionization, is reviewed. The validity of quantum mechanical approximation is analyzed and the importance of exchange and correlation is demonstrated. Basic difficulties in making accurate calculations for inner-shell excitation process are discussed. Suggestions are made for further study of inner-shell process in atoms and ions. (author). 26 refs, 4 figs, 1 tab

  5. Dissolution of metallic uranium in alkalis

    International Nuclear Information System (INIS)

    The dissolution of U metallic foils has been studied in the framework of the development of an improved 99Mo-production process. The best conditions for the dissolution of uranium foils of approximately 150 μm are the following: a) NaClO concentrations of 0.20 and 0.23 M with NaOH of 0.27 and 0.31 M respectively; b) temperature of the solution, 70 C degrees; c) volume of the solution, 15 ml / cm2 of uranium foil; d) dissolution time, 30 minutes. (author)

  6. Efficient destruction of CF4 through in situ generation of alkali metals from heated alkali halide reducing mixtures.

    Science.gov (United States)

    Lee, Myung Churl; Choi, Wonyong

    2002-03-15

    Perfluorocarbons (PFCs) are the most potent green house gases that are very recalcitrant at destruction. An effective way of converting PFCs using hot solid reagents into safe products has been recently introduced. By investigating the thermal reductive destruction of tetrafluoromethane (CF4) we provided new insight and more physicochemical consideration on this novel process. The complete destruction of CF4was successfully achieved by flowing the gas through a heated reagent bed (400-950 degrees C) that contained powder mixtures of alkali halides, CaO, and Si. The silicon acted as a reducing agent of alkali halides for the in-situ production of alkali metals, and the calcium oxide played the role of a halide ion acceptor. The absence of any single component in this ternary mixture drastically reduced the destruction efficiency of CF4. The CF4 destruction efficiencies with the solid reagent containing the alkali halide, MX, increased in the order of Li approximately Na < K < Cs for alkali cations and I < Br < Cl < F for halide anions. This trend agreed with the endothermicity of the alkali metal generation reaction: the higher the endothermicity, the lower the destruction efficiency. Alkali metal generation was indirectly detected by monitoring H2 production from its reaction with water. The production of alkali metals increased with NaF, KF, and CsF in this order. The CsF/CaO/Si system exhibited the complete destruction of CF4 at as low as 600 degrees C. The solid product analysis by X-ray diffraction (XRD) showed the formation of CaF2 and the depletion of Si with black carbon particles formed in the solid reagent residue. No CO/CO2 and toxic HF and SiF4 formation were detected in the exhaust gas. PMID:11944694

  7. Method for preparation of melts of alkali metal chlorides with highly volatile polyvalent metal chlorides

    International Nuclear Information System (INIS)

    A method for production of alkali metal (Cs, Rb, K) chloride melts with highly volatile polyvalent metal chlorides is suggested. The method consists, in saturation of alkali metal chlorides, preheated to the melting point, by volatile component vapours (titanium tetrachloride, molybdenum or tantalum pentachloride) in proportion, corresponding to the composition reguired. The saturation is realized in an evacuated vessel with two heating areas for 1-1.5 h. After gradual levelling of temperature in both areas the product is rapidly cooled. 1 fig.; 1 tab

  8. Optical response of alkali metal atoms confined in nanoporous glass

    International Nuclear Information System (INIS)

    We study the influence of optical radiation on adsorption and desorption processes of alkali metal atoms confined in nanoporous glass matrices. Exposure of the sample to near-IR or visible light changes the atomic distribution inside the glass nanopores, forcing the entire system to evolve towards a different state. This effect, due to both atomic photodesorption and confinement, causes the growth and evaporation of metastable nanoparticles. It is shown that, by a proper choice of light characteristics and pore size, these processes can be controlled and tailored, thus opening new perspectives for fabrication of nanostructured surfaces. (nanoobjects)

  9. Quasiparticle electronic band structure of the alkali metal chalcogenides

    Directory of Open Access Journals (Sweden)

    S.V. Syrotyuk

    2015-09-01

    Full Text Available The electronic energy band spectra of the alkali metal chalcogenides M2A (M: Li, Na, K, Rb; A: O, S, Se, Te have been evaluated within the projector augmented waves (PAW approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the GGA framework. Further, on the basis of these results the quasiparticle energies of electrons as well as the dielectric constants were obtained in the approximation GW. The calculations based on the Green's function have been originally done for all the considered M2A crystals, except Li2O.

  10. Work function of alkali metal-adsorbed molybdenium dichalcogenides

    Science.gov (United States)

    Kim, Sol; Jhi, Seung-Hoon

    2015-03-01

    The lowest work function of materials, reported so far over the last few decades, is an order of 1eV experimentally and theoretically. Designing materials that has work-function less than 1eV is essential in the thermionic energy conversion. To explore new low work function materials, we study MoX2(X =S, Se, Te) adsorbed with alkali metals (Li, Na, K, Rb and Cs), and investigate the charge transfer, the formation of surface dipole, and the change in work function using first-principles calculations. It is found that the charge transfer from alkali metals to MoX2substrates decreases as the atomic number of adsorbates increases. Regardless of the amount of the charge transfer, K on MoTe2 exhibits the biggest surface dipole moment, which consequently makes the surface work function the lowest. We show that the formation of the surface dipole is a key in changing the work function. We find the trimerization of Mo atoms in the substrate with the lowest work-function, which may contribute to enhancement of the surface dipole.

  11. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan

    International Nuclear Information System (INIS)

    The Hanford Site, located northwest of the city of Richland, Washington, houses reactors, chemical-separation systems, and related facilities used for the production of special nuclear materials, as well as for activities associated with nuclear energy development. The 300 Area of the Hanford Site contains reactor fuel manufacturing facilities and several research and development laboratories. The 3718-F Alkali Metal Treatment and Storage Facility (3718-F Facility), located in the 300 Area, was used to store and treat alkali metal wastes. Therefore, it is subject to the regulatory requirements for the storage and treatment of dangerous wastes. Closure will be conducted pursuant to the requirements of the Washington Administrative Code (WAC) 173-303-610 (Ecology 1989) and 40 CFR 270.1. Closure also will satisfy the thermal treatment facility closure requirements of 40 CFR 265.381. This closure plan presents a description of the 3718-F Facility, the history of wastes managed, and the approach that will be followed to close the facility. Only hazardous constituents derived from 3718-F Facility operations will be addressed

  12. Freezing of liquid alkali metals as screened ionic plasmas

    International Nuclear Information System (INIS)

    The relationship between Wigner crystallization of the classical ionic plasma and the liquid-solid transition of alkali metals is examined within the density wave theory of freezing. Freezing of the classical plasma on a rigid neutralizing background into the bcc structure is first re-evaluated, in view of recent progress in the determination of its thermodynamic functions by simulation and of the known difficulties of the theory relating to the order parameter at the (200) star of reciprocal lattice vectors. Freezing into the fcc structure is also considered in this context and found to be unfavoured. On allowing for long-wavelength deformability of the background, the ensuing appearance of a volume change on freezing into the bcc structure is accompanied by reduced stability of the fluid phase and by an increase in the entropy of melting. Freezing of alkali metals into the bcc structure is next evaluated, taking their ionic pair structure as that of an ionic plasma reference fluid screened by conduction electrons and asking that the correct ionic coupling strength at liquid-solid coexistence should be approximately reproduced. The ensuring values of the volume and entropy changes across the phase transition, as estimated from the theory by two alternative routes, are in reasonable agreement with experiment. The order parameters of the phase transition, excepting the (200) one, conform rather closely to a Gaussian behaviour and yield a Lindemann ratio in reasonable agreement with the empirical value for melting of bcc crystals. It is suggested that ionic ordering at the (200) star in the metal may be (i) assisted by medium range ordering in the conduction electrons, as indicated by differences in X-ray and neutron diffraction intensities from the liquid, and/or (ii) quite small in the hot bcc solid. Such a possible premelting behaviour of bcc metals should be worth testing experimentally by diffraction. (author). 48 refs, 1 fig., 1 tab

  13. Alkali Metal Complexes: Mixed Ligand Complexes of Some Alkali Metal Salts of Some Organic Acids with Isonitroso-PMethylace to phenone

    Directory of Open Access Journals (Sweden)

    O.P. Gupta

    2016-02-01

    Full Text Available A number of mixed ligand complexes of alkali metal salts of o-nitrophenol,2,4-dinitrophenol, 2,4,6,- trinitrophenol, 1-nitroso-2- naphthol and 8- hydroxyquinoline with Insoniroso–p methylacetopheone have been synthesized in absolute ethanol & characterized by elemental analysis and I .B. spectral data. Their I.R spectral data indicate the presence of hydrogen bonding in them, which many be one of the dominant factors of their stability. Further appreciable shift in 1650 cm-1 band (possibly vC=O and 1600 cm-1 band (possibly vC=NSuggests their coordination behavior in these mixed ligand complexes The reactions that take place in natural systems are highly specific and selective. Alkali metal ions actively participate in most of the reaction occurring in the biological systems, which are dominated by mixed ligand complexes. Studies of such mixed ligand complexes of alkali metals can threw light in understanding the role and mechanism of selective absorption of alkali metals ions by plants Coordinating ability of alkali metal with isonitrosoacetophenone1-2 and transition metals with isonitrosoacetophenone3 and isonitroso-p-methylacetophenone4 have been reported earlier. In the present paper we report the mixed ligand complexes of alkali metal salts having the general formula ML.HL, ‘ where M=Li, Na & K and L=deprotonated o- nitrophenol, 2,4 dinitrophenol, 2, 4, 6- trinitrophenol, 1-nitroso-2-naphthol or 8- hydroxquinoline; HL’= p -MeHINAP (isonitroso-p-methylacetophenone.

  14. 50 years of superbases made from organolithium compounds and heavier alkali metal alkoxides

    Czech Academy of Sciences Publication Activity Database

    Lochmann, Lubomír; Janata, Miroslav

    2014-01-01

    Roč. 12, č. 5 (2014), s. 537-548. ISSN 1895-1066 R&D Projects: GA ČR GAP106/12/0844 Institutional support: RVO:61389013 Keywords : superbases * heavier alkali metal compounds * lithium -heavier alkali metal interchange Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.329, year: 2013

  15. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan

    Energy Technology Data Exchange (ETDEWEB)

    None

    1991-12-01

    Since 1987, Westinghouse Hanford Company has been a major contractor to the U.S. Department of Energy-Richland Operations Office and has served as co-operator of the 3718-F Alkali Metal Treatment and Storage Facility, the waste management unit addressed in this closure plan. The closure plan consists of a Part A Dangerous waste Permit Application and a RCRA Closure Plan. An explanation of the Part A Revision (Revision 1) submitted with this document is provided at the beginning of the Part A section. The closure plan consists of 9 chapters and 5 appendices. The chapters cover: introduction; facility description; process information; waste characteristics; groundwater; closure strategy and performance standards; closure activities; postclosure; and references.

  16. Ion-exchange behavior of alkali metals on treated carbons

    International Nuclear Information System (INIS)

    The ion-exchange behavior of trace quantities of the alkali-metal ions sodium and cesium, on activated carbon impregnated with zirconium phosphate (referred to here as ZrP), was studied. Impregnated carbon had twice as much ion-exchange activity as unimpregnated, oxidized carbon, and 10 times as much as commercial activated carbons. The distribution coefficient of sodium increased with increasing pH; the distribution coefficient of cesium decreased with increasing pH. Sodium and cesium were separated with an electrolytic solution of 0.1 M HCl. Preliminary studies indicated that 0.2 M potassium and cesium can also be separated. Distribution coefficients of the supported ZrP were determined by the elution technique and agreed within 20% of the values for pure ZrP calculated from the literature

  17. Superconductivity in the alkali metal intercalates of molybdenum disulphide

    Science.gov (United States)

    Somoano, R. B.; Hadek, V.; Rembaum, A.

    1972-01-01

    The complete series of alkali metals, lithium through cesium, have been intercalated into molybdenum disulphide, using both the liquid ammonia and vapor techniques. All the intercalates with the exception of lithium yielded full superconducting transitions with onset temperatures of 6 K for AxMoS2(Ax=K,Rb,Cs) and 4 K for BxMoS2(Bx=Li,Na). The superconducting transition for lithium was incomplete down to 1.5 K. Stoichiometries and unit cell parameters have been determined for the intercalation compounds. Both rhombohedral and hexagonal polymorphs of MoS2 have been intercalated and found to exhibit the same superconductivity behavior. The nature of the extraneous superconducting transition of some intercalated samples on exposure to air was elucidated.

  18. Density dependence of the diffusion coefficient of alkali metals

    International Nuclear Information System (INIS)

    The effect of density on transport coefficients of liquid Li, Na and K at high temperatures using the method of Molecular Dynamics simulation has been studied. Simulation of these liquid alkali metals were carried out with 800 particles in simulation boxes with periodic boundary conditions imposed. In order to test the reliability of the interatomic potential used in the calculations, experimental data on the structural properties were compared with calculated results. The calculations showed a linear relationship between the density and the diffusion coefficient in all the systems investigated except in lithium, where, due to the small size of the atom, standard molecular dynamics simulation method may not be appropriate for calculating the properties of interest. (author)

  19. Momentum densities and Compton profiles of alkali-metal atoms

    International Nuclear Information System (INIS)

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree-Fock-Roothan values only, for want of data from other realistic calculations. (author)

  20. Alkali metal thermoelectric conversion (AMTEC) technology status review

    International Nuclear Information System (INIS)

    The Alkali Metal Thermoelectric Converter (AMTEC) or sodium heat engine has been the subject of experimental and systems investigations to assess its potential and feasibility for several space and terrestrial power applications. AMTEC is a thermally regenerative electrochemical system operating between a high temperature reservoir at 900-1400K and a sodium condenser at 400-BOOK. Its operation is based on the sodium ion conductor beta-alumina solid electrolyte(BASE), where thermal to electric conversion efficiencies of 20-40% have been predicted for practical systems. Other AMTEC characteristics that make it attractive for space applications are compactness, light weight, no moving parts, modularity and long lifetime potential. This paper reviews AMTEC operating principles and technical challenges, reports on recent electrode research results, and summarizes the status of AMTEC device experiments at JPL and elsewhere. Also, updated projections for AMTEC space nuclear power system characteristics is presented

  1. Relativistic optimized effective potential method-application to alkali metals.

    Science.gov (United States)

    Ködderitzsch, D; Ebert, H; Akai, H; Engel, E

    2009-02-11

    We present a relativistic formulation of the optimized effective potential method (ROEP) and its implementation within the Korringa-Kohn-Rostoker multiple scattering formalism. The scheme is an all-electron approach, treating core and band states formally on the same footing. We use exact exchange (EXX) as an approximation to the exchange correlation functional. Numerical four-component wavefunctions for the description of core and valence electrons and the corresponding ingredients of the ROEP integral equation are employed. The exact exchange expression for the valence states is reformulated in terms of the electronic Green's function that in turn is evaluated by making use of multiple scattering formalism. We present and discuss the application of the formalism to non-magnetic alkali metals. PMID:21715911

  2. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan

    International Nuclear Information System (INIS)

    Since 1987, Westinghouse Hanford Company has been a major contractor to the U.S. Department of Energy-Richland Operations Office and has served as co-operator of the 3718-F Alkali Metal Treatment and Storage Facility, the waste management unit addressed in this closure plan. The closure plan consists of a Part A Dangerous waste Permit Application and a RCRA Closure Plan. An explanation of the Part A Revision (Revision 1) submitted with this document is provided at the beginning of the Part A section. The closure plan consists of 9 chapters and 5 appendices. The chapters cover: introduction; facility description; process information; waste characteristics; groundwater; closure strategy and performance standards; closure activities; postclosure; and references

  3. Theoretical investigation of the interaction of cytosine and its tautomers with alkali metals

    International Nuclear Information System (INIS)

    Quantum-chemical calculations have been applied in order to explore the interaction of alkali metals (M=Li-Cs) with cytosine and its tautomers. The optimized geometries, harmonic vibrational frequencies, and the energies of cytosine, metallated cytosine, and its tautomers have been calculated. The calculations show that metallated cytosine is more stable than non metallated one. The stability of metallated cytosine decreases with the growth of atomic number of alkali metals. Estimated charge on the metals demonstrates that there is some covalency in the metal-ligand interaction, especially in the Li+ system

  4. Structural properties of low-density liquid alkali metals

    Indian Academy of Sciences (India)

    A Akande; G A Adebayo; O Akinlade

    2005-12-01

    The static structure factors of liquid alkali metals have been modelled at temperatures close to their melting points and a few higher temperatures using the reverse Monte Carlo (RMC) method. The positions of 5000 atoms in a box, with full periodicity, were altered until the experimental diffraction data of the structure factor agrees with the associated model structure factor within the errors. The model generated is then analysed. The position of the first peak of the pair distribution function () does not show any significant temperature dependence and the mean bond lengths can be approximated within an interval of 3.6–5.3 Å, 4.5–6.6 Å, 4.8–6.7 Å and 5.1–7.3 Å for Na, K, Rb and Cs respectively. The cosine bond distributions show similar trend with the flattening up of the first peak with increase in temperature. In addition, the coordination numbers of these liquid metals are high due to the presence of non-covalent bonding between them. On the average, we surmise that the coordination number decreases with increase in temperature.

  5. Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation

    Institute of Scientific and Technical Information of China (English)

    Jin Lei; Fu Hong-Gang; Xie Ying; Yu Hai-Tao

    2012-01-01

    The electronic structures and field emission properties of capped CNT55 systems with or without alkali metal atom adsorption were systematically investigated by density functional theory calculation.The results indicate that the adsorption of alkali metal on the center site of a CNT tip is energetically favorable.In addition,the adsorption energies increase with the introduction of the electric field.The excessive negative charges on CNT tips make electron emittance much easier and result in a decrease in work function.Furthermore,the inducing effect by positively charged alkali metal atoms can be reasonably considered as the dominant reason for the improvement in field emission properties.

  6. Method and composition for testing for the presence of an alkali metal

    International Nuclear Information System (INIS)

    A method and composition for detecting the presence of an alkali metal on the surface of a body such as a metal plate, tank, pipe or the like is provided. The method comprises contacting the surface with a thin film of a liquid composition comprising a light-colored pigment, an acid-base indicator, and a nonionic wetting agent dispersed in a liquid carrier comprising a minor amount of water and a major amount of an organic solvent selected from the group consisting of the lower aliphatic alcohols, ketones and ethers. Any alkali metal present on the surface in elemental form or as an alkali metal hydroxide or alkali metal carbonate will react with the acid-base indicator to produce a contrasting color change in the thin film, which is readily discernible by visual observation or automatic techniques

  7. Sorption selectivity of alkali metal ions in polymer inclusion ion exchange membranes

    International Nuclear Information System (INIS)

    Sorption selectivity of different alkali metal ions in polymer inclusion cation exchange membranes has been studied. The concentration of the metal ions were measured using neutron activation analysis. The results show the selectivity of polymer inclusion membranes for metal ions in the order Na++++. The trend have been explained in terms of the radius of the hydrated metal ion. (author)

  8. Modification of alkali metals on silicon-based nanoclusters: An enhanced nonlinear optical response

    Science.gov (United States)

    Li, Xiaojun; Han, Quan; Yang, Xiaohui; Song, Ruijuan; Song, Limei

    2016-08-01

    Structures, chemical stabilities and nonlinear optical properties of alkali metals-adsorbed niobium-doped silicon (M@SinNb+) clusters are investigated using the DFT methods. The alkali metals prefer energetically to be attached as bridged bond rather than M-Si single bond in most of optimized structures. Adsorption of alkali metals on doped silicon clusters gradually enhances their chemical stabilities with increasing cluster size. Noteworthily, the first hyperpolarizabilities (βtot) of the M@SinNb+ clusters, obtained by using the long-range corrected CAM-B3LYP functional, are large enough to establish their strong nonlinear optical behavior, especially for M@Si9Nb+ (M = Li, Na, and K), and the enhanced βtot ordering by alkali metals is Na > K > Li.

  9. Study on the electrode characteristics of alkali metal thermoelectric converter

    International Nuclear Information System (INIS)

    The alkali metal thermoelectric converter utilizing the sodium ion conducting β''-alumina is a device to convert directly heat energy to electric energy. It is characterized by high conversion efficiencies, high power densities, no moving parts and low maintenance requirements. Because of these merits, AMTEC is one of the most promising candidate for aerospace power systems, remote power station and dispersed small scale power station. In this paper, the experimental results of the disk type cell and the theoretical considerations about internal resistances have been reported. The film electrode was made with a magnetron sputtering system. The open voltage of 0.98 V and the maximum power density of 0.38 W/cm2 at the sodium temperature of 1,073 K have been obtained. It became clear after the theoretical investigation on the internal resistance that the most largest internal resistance was the resistance of β''-alumina. And so, it is necessary to reduce the thickness of β''-alumina to improve the generating power densities. It was also clarified that the sodium gas flow in the small holes of molybdenum thin film electrode was a free molecular flow and the experimental results became agree well with the theoretical results considering the pressure rise due to this sodium free molecular flow. It was also necessary to develop the more porous and lower resistivity thin film electrodes because this pressure rise were fairly large. (author)

  10. Superconductivity of graphite intercalation compounds with alkali-metal amalgams

    International Nuclear Information System (INIS)

    Superconductivity of the alkali-metal amalgam graphite intercalation compounds of stage 1 (C4KHg, C4RbHg) and stage 2 (C8KHg, C8RbHg) has been studied as well as that of the pristine amalgams (KHg, RbHg). The transition temperatures are 0.73, 0.99, 1.90, and 1.40 K for C4KHg, C4RbHg, C8KHg, and C8RbHg, respectively. The critical-field anisotropy ratio H/sup parallel//sub c/2/H/sup perpendicular//sub c/2 is about 10 for the stage 1 and about 15 to 40 for the stage 2. It is argued that electrons in the intercalant bands rather than the graphitic bands play the main role in the superconductivity. An interesting feature is that the stage-2 compound, which has a lower density of states at the Fermi level, has a higher transition temperature than the corresponding state-1 compound

  11. Corrosion in alkali metal/molybdenum heat pipes

    International Nuclear Information System (INIS)

    Molybdenum/sodium (Mo/Na) and molybdenum/lithium (Mo/Li) heat pipes have been operated for long periods of time in a study of their resistance to failure by alkali metal corrosion. Some Mo/Na heat pipes have operated over 20,600 h at 1400 K without failure, while at least one similar heat pipe failed in less than 14 hours at 1435 K. Detailed post-mortem analyses which have been performed on three failed Mo/Na heat pipes all indicated impurity controlled corrosion of their evaporators. Impurities observed to be transported included carbon, oxygen, and silicon. A Mo/Li heat pipe that failed after 25,216 h of operation at 1700 K was also examined in detail. This failure was due to nickel impurities being transported to the evaporator resulting in perforation of the container tube by the formation of a low melting Mo-Ni alloy. Theoretical thermochemical calculations were conducted for these systems with the objective of corroborating the corrosion mechanisms in both types of heat pipes. The results of these calculations are in general agreement with the observed corrosion a phenomena

  12. Design of low work function materials using alkali metal-doped transition metal dichalcogenides

    Science.gov (United States)

    Kim, Sol; Lee, Man Young; Lee, Seong; Jhi, Seung-Hoon

    Engineering the work function is a key issue in surface science. Particularly, discovering the materials that have work functions less than 1eV is essential for efficient thermionic energy conversion. The lowest work function of materials, reported so far, is in a range of about 1eV. To design low work function materials, we chose MX2 (M =Mo and W; X =S, Se and Te) as substrates and alkali metals (Li, Na, K, Rb and Cs) as dopants, and studied their electronic structures, charge transfer, induced surface dipole moment, and work function using first-principles calculations. We found that the charge transfer from alkali metals to MX2 substrates decreases as the atomic radius of alkali metals increases. Regardless of the amount of the charge transfer, K on WTe2 exhibits the biggest surface dipole moment, which consequently makes the surface work function the lowest. Also, we found a correlation between the binding distance and the work function.

  13. The effect of the alkali metal cation on the electrocatalytic oxidation of formate on platinum

    OpenAIRE

    Previdello, B.; E. Machado; Varela, H.

    2014-01-01

    Non-covalent interactions between hydrated alkali metal cations and adsorbed oxygenated species on platinum might considerably inhibit some electrocatalytic reactions. We report in this communication the effect exerted by electrolyte alkali metal cations on the electro-oxidation of formate ions on platinum. The system was investigated by means of cyclic voltammetry and chronoamperometry in the presence of an electrolyte containing Li+, Na+, or K+. As already observed for other systems, the ge...

  14. Behavior of Alkali Metals and Ash in a Low-Temperature Circulating Fluidized Bed (LTCFB) Gasifier

    DEFF Research Database (Denmark)

    Narayan, Vikas; Jensen, Peter Arendt; Henriksen, Ulrik Birk;

    2016-01-01

    W and a 6 MW LTCFBgasifier. Of the total fuel ash entering the system, the largest fraction (40−50%) was retained in the secondary cyclone bottoms,while a lower amount (8−10%) was released as dust in the exit gas. Most of the alkali and alkaline earth metals were retained inthe solid ash, along with Si......, the low reactor temperature ensures that high-alkali biomass fuels canbe used without risk of bed defluidization. This paper presents the first investigation of the fate of alkali metals and ash in lowtemperaturegasifiers. Measurements on bed material and product gas dust samples were made on a 100 k...

  15. Alkali Metal Variation and Twisting of the FeNNFe Core in Bridging Diiron Dinitrogen Complexes.

    Science.gov (United States)

    McWilliams, Sean F; Rodgers, Kenton R; Lukat-Rodgers, Gudrun; Mercado, Brandon Q; Grubel, Katarzyna; Holland, Patrick L

    2016-03-21

    Alkali metal cations can interact with Fe-N2 complexes, potentially enhancing back-bonding or influencing the geometry of the iron atom. These influences are relevant to large-scale N2 reduction by iron, such as in the FeMoco of nitrogenase and the alkali-promoted Haber-Bosch process. However, to our knowledge there have been no systematic studies of a large range of alkali metals regarding their influence on transition metal-dinitrogen complexes. In this work, we varied the alkali metal in [alkali cation]2[LFeNNFeL] complexes (L = bulky β-diketiminate ligand) through the size range from Na(+) to K(+), Rb(+), and Cs(+). The FeNNFe cores have similar Fe-N and N-N distances and N-N stretching frequencies despite the drastic change in alkali metal cation size. The two diketiminates twist relative to one another, with larger dihedral angles accommodating the larger cations. In order to explain why the twisting has so little influence on the core, we performed density functional theory calculations on a simplified LFeNNFeL model, which show that the two metals surprisingly do not compete for back-bonding to the same π* orbital of N2, even when the ligand planes are parallel. This diiron system can tolerate distortion of the ligand planes through compensating orbital energy changes, and thus, a range of ligand orientations can give very similar energies. PMID:26925968

  16. Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Murugan, A., E-mail: rrpalanichamy@gmail.com; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com; Santhosh, M., E-mail: rrpalanichamy@gmail.com; Sudhapriyanga, G., E-mail: rrpalanichamy@gmail.com [Department of Physics, N.M.S.S.V.N College, Madurai, Tamilnadu-625019 (India); Kanagaprabha, S. [Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu-628003 (India)

    2014-04-24

    The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.

  17. Properties of solvated electrons, alkali anions and other species in metal solutions and kinetics of cation and electron exchange reactions. Final report

    International Nuclear Information System (INIS)

    The properties of solutions of alkali metals in amine solvents were studied by optical, ETR, NMR and electrochemical methods. Complexation of the alkali cations by crown ethers and cryptands permitted the preparation of concentrated solutions of alkali metals in amine and ether solvents. Extensive alkali metal NMR studies of the exchange of M+ with crown-ethers and cryptands and of the alkali metal anion, M-, were made. The first crystalline salt of an alkali metal anion, Na+ Cryptand [2.2.2]Na- was synthesized and characterized and led to the preparation of other alkali metal anion salts. This research provided the foundation for continuing studies of crystalline alkalide salts

  18. Alkali and heavy metal emissions of the PCFB-process; Alkali- ja raskasmetallipaeaestoet PCFB-prosessista

    Energy Technology Data Exchange (ETDEWEB)

    Kuivalainen, R.; Eriksson, T.; Lehtonen, P. [Foster Wheeler Energia Oy, Karhula (Finland)

    1997-10-01

    Pressurized Circulating Fluidized Bed (PCFB) combustion technology has been developed in Karhula R and D Center since 1986. As part of the development, 10 MW PCFB test facility was built in 1989. The test facility has been used for performance testing with different coal types through the years 1990-1995 in order to gain data for design and commercialization of the high-efficiency low-emission PCFB combustion technology. The main object of the project was to measure vapor phase Na and K concentrations in the PCFB flue gas after hot gas filter and investigate the effects of process conditions and sorbents on alkali release. The measurements were performed using plasma assisted method of TUT Laboratory of Plasma Technology and wet absorption method of VTT Energy. The measurements were carried out during three test campaigns at PCFB Test Facility in Karhula. In autumn 1995 both VTT and TUT methods were used. The measurements of the following test period in spring 1996 were performed by VTT, and during the last test segment in autumn 1996 TUT method was in use. During the last test period, the TUT instrument was used as semi-continuous (3 values/minute) alkali analyzer for part of the time. The measured Na concentrations were below 30 ppb(w) in all measured data points. The results of K were below 10 ppb(w). The accuracies of the both methods are about +50 % at this concentration range. The scatter of the data covers the effects of different process variables on the alkali emission. The measured emissions are at the same order of magnitude as the guideline emission limits estimated by gas turbine manufacturers

  19. Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure

    OpenAIRE

    Udvardi, Laszlo; Szabo, Gyorgy

    1995-01-01

    A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites is completely screened by the first-neighbor C_60 molecules. This approximation allows us to derive an effective ion-ion interaction. The van der Waals interaction between the ion and C_60 molecule is characterized by introducing an additional energy at the ...

  20. Enrichment of hydrogen isotopes while decomposition of alkali metal amalgams (Preprint No. CA-11)

    International Nuclear Information System (INIS)

    Sodium amalgam was prepared by electrolyzing caustic soda solution in a cell with flowing mercury as cathode. On decomposition of amalgam with aqueous sodium hydroxide solution in a denuder column packed with graphite pieces, the resultant hydrogen gas was depleted in deuterium. The alkali solution was enriched in deuterium content. The separation of the isotopes of some amalgam forming metals while decomposition of the amalgam of these metals with water has already been described. The separation is due to differential reaction rates of alkali metal amalgams with water containing light and heavy isotopes of hydrogen. However in the present investigation, the separation factor obtained is considerably higher than earlier reported due to possible chemical exchange between resultant hydrogen and the alkali metal hydroxide in presence of graphite surface and/or exchange of water with nascent hydrogen catalysed by OH- ions. (author). 18 refs., 3 tabs., 1 fig

  1. Hydration number of alkali metal ions determined by insertion in a conducting polymer

    DEFF Research Database (Denmark)

    Skaarup, Steen

    2008-01-01

    In aqueous solutions, the alkali metals ions are associated with a number of H2O molecules. A distinction is made between a primary solvent shell, (or inner solvation shell), consisting of H2O molecules directly coordinated to the metal ion, and a secondary (or outer) solvation shell, consisting of...... all other water molecules whose properties are still influenced significantly by the cation. Knowing the hydration number is important when considering, for instance, the transport of Na+ and K+ in biological cell membranes, since their different behavior may depend on the details of ion hydration....... The solvation of alkali metal ions has been discussed for many years without a clear consensus. This work presents a systematic study of the hydration numbers of the 5 alkali metal ions, using the electrochemical insertion of the ions in a conducting polymer (polypyrrole containing the large immobile...

  2. Charge oscillations and structure for alkali-metal-doped polyacetylene

    Science.gov (United States)

    Baughman, R. H.; Murthy, N. S.; Eckhardt, H.; Kertesz, M.

    1992-11-01

    predictions for oligomers, and good agreement is obtained between calculated and observed x-ray photoelectron spectra for sodium-doped polyacetylene. Emphasis is placed on the results of crystallographic studies of alkali-metal-doped polyacetylene and on the relationship between the experimentally derived symmetry breaking in interchain packing and the molecular symmetry breaking predicted by theory. Since presently available experimental data are insufficient for complete determination of structure, the present theoretical results can be useful for refinements in the interpretation of these data, as well as for refined crystal-packing calculations.

  3. Alkali Metal Backup Cooling for Stirling Systems - Experimental Results

    Science.gov (United States)

    Schwendeman, Carl; Tarau, Calin; Anderson, William G.; Cornell, Peggy A.

    2013-01-01

    In a Stirling Radioisotope Power System (RPS), heat must be continuously removed from the General Purpose Heat Source (GPHS) modules to maintain the modules and surrounding insulation at acceptable temperatures. The Stirling convertor normally provides this cooling. If the Stirling convertor stops in the current system, the insulation is designed to spoil, preventing damage to the GPHS at the cost of an early termination of the mission. An alkali-metal Variable Conductance Heat Pipe (VCHP) can be used to passively allow multiple stops and restarts of the Stirling convertor. In a previous NASA SBIR Program, Advanced Cooling Technologies, Inc. (ACT) developed a series of sodium VCHPs as backup cooling systems for Stirling RPS. The operation of these VCHPs was demonstrated using Stirling heater head simulators and GPHS simulators. In the most recent effort, a sodium VCHP with a stainless steel envelope was designed, fabricated and tested at NASA Glenn Research Center (GRC) with a Stirling convertor for two concepts; one for the Advanced Stirling Radioisotope Generator (ASRG) back up cooling system and one for the Long-lived Venus Lander thermal management system. The VCHP is designed to activate and remove heat from the stopped convertor at a 19 degC temperature increase from the nominal vapor temperature. The 19 degC temperature increase from nominal is low enough to avoid risking standard ASRG operation and spoiling of the Multi-Layer Insulation (MLI). In addition, the same backup cooling system can be applied to the Stirling convertor used for the refrigeration system of the Long-lived Venus Lander. The VCHP will allow the refrigeration system to: 1) rest during transit at a lower temperature than nominal; 2) pre-cool the modules to an even lower temperature before the entry in Venus atmosphere; 3) work at nominal temperature on Venus surface; 4) briefly stop multiple times on the Venus surface to allow scientific measurements. This paper presents the experimental

  4. Saturated vapor pressure above the amalgam of alkali metals in discharge lamps

    Science.gov (United States)

    Gavrish, S. V.

    2011-12-01

    A theoretical and numerical analysis of the evaporation process of two-component compounds in vapors of alkali metals in discharge lamps is presented. Based on the developed mathematical model of calculation of saturated vapor pressure of the metal above the amalgam, dependences of mass fractions of the components in the discharge volume on design parameters and thermophysical characteristics of the lamp are obtained.

  5. Structural and Magnetic Diversity in Alkali-Metal Manganate Chemistry: Evaluating Donor and Alkali-Metal Effects in Co-complexation Processes.

    Science.gov (United States)

    Uzelac, Marina; Borilovic, Ivana; Amores, Marco; Cadenbach, Thomas; Kennedy, Alan R; Aromí, Guillem; Hevia, Eva

    2016-03-24

    By exploring co-complexation reactions between the manganese alkyl Mn(CH2 SiMe3 )2 and the heavier alkali-metal alkyls M(CH2 SiMe3 ) (M=Na, K) in a benzene/hexane solvent mixture and in some cases adding Lewis donors (bidentate TMEDA, 1,4-dioxane, and 1,4-diazabicyclo[2,2,2] octane (DABCO)) has produced a new family of alkali-metal tris(alkyl) manganates. The influences that the alkali metal and the donor solvent impose on the structures and magnetic properties of these ates have been assessed by a combination of X-ray, SQUID magnetization measurements, and EPR spectroscopy. These studies uncover a diverse structural chemistry ranging from discrete monomers [(TMEDA)2 MMn(CH2 SiMe3 )3 ] (M=Na, 3; M=K, 4) to dimers [{KMn(CH2 SiMe3 )3 ⋅C6 H6 }2 ] (2) and [{NaMn(CH2 SiMe3 )3 }2 (dioxane)7 ] (5); and to more complex supramolecular networks [{NaMn(CH2 SiMe3 )3 }∞ ] (1) and [{Na2 Mn2 (CH2 SiMe3 )6 (DABCO)2 }∞ ] (7)). Interestingly, the identity of the alkali metal exerts a significant effect in the reactions of 1 and 2 with 1,4-dioxane, as 1 produces coordination adduct 5, while 2 forms heteroleptic [{(dioxane)6 K2 Mn2 (CH2 SiMe3 )4 (O(CH2 )2 OCH=CH2 )2 }∞ ] (6) containing two alkoxide-vinyl anions resulting from α-metalation and ring opening of dioxane. Compounds 6 and 7, containing two spin carriers, exhibit antiferromagnetic coupling of their S=5/2 moments with varying intensity depending on the nature of the exchange pathways. PMID:26916525

  6. Ionic conduction in alkali metal doped ZnFe/sub 2/O/sub 4/ compound

    International Nuclear Information System (INIS)

    Zinc ferric oxide (ZnFe/sub 2/O/sub 4/) has been synthesized by liquid phase chemical reaction from aqueous mixture of zinc chloride and ferric chloride in sodium hydroxide (4N) solution and effect of alkali metal on electrical characteristics was explored. The well characterized powder was pressed into pellets and dried at 80 degree C. Samples with alkali metal concentrations 10-100 ppm have been investigated to I-V measurements. The conductivity of pure compound (10-/sub 2/omega-cm)/sup-1/) lies in the semiconductor range but due to alkali metal doping the compound shows ionic conduction at room temperature. The ionic conduction is found to be increased as the dopant concentration increases.(author)

  7. Thermochemistry of complex oxides of uranium(6), arsenic and alkali metals

    International Nuclear Information System (INIS)

    Standard reaction enthalpies for stoichiometric mixtures of mono-potassium orthoarsenate, uranium(6) and alkali metal nitrate oxides as well as mixtures of complex oxides of the M1AsUO6 (M1 = Li, Na, K, Rb, Cs) general formulas and potassium nitrate with hydrofluoric acid are determined in adiabatic calorimeter at the temperature of 298.15 K. Standard enthalpies for formation of complex oxides of uranium(6), arsenic and alkali metals at the temperature of 298.15 K are calculated by the obtained results. 8 refs., 1 tab

  8. Saturated vapor pressure over molten mixtures of GaCl3 and alkali metal chlorides

    International Nuclear Information System (INIS)

    Volatilities of GaCl3 and alkali metal chlorides over diluted (up to 3 mol %) solutions of GaCl3 in LiCl, NaCl, KCl, RbCl, and CsCl were measured at 1100 K by dynamic and indirect static methods. Chemical composition of saturated vapor over the mixed melts was determined. Partial pressures of the components were calculated. Their values depend essentially on specific alkali metal cation and on concentration of GaCl3; their variation permits altering parameters of GaCl3 distillation from the salt melt in a wide range

  9. Theoretical study on the adsorption of carbon dioxide on individual and alkali-metal doped MOF-5s

    Science.gov (United States)

    Ha, Nguyen Thi Thu; Lefedova, O. V.; Ha, Nguyen Ngoc

    2016-01-01

    Density functional theory (DFT) calculations were performed to investigate the adsorption of carbon dioxide (CO2) on metal-organic framework (MOF-5) and alkali-metal (Li, K, Na) doped MOF-5s. The adsorption energy calculation showed that metal atom adsorption is exothermic in MOF-5 system. Moreover, alkali-metal doping can significantly improve the adsorption ability of carbon dioxide on MOF-5. The best influence is observed for Li-doping.

  10. Model for H-, D- production by hydrogen backscattering from alkali and alkali/transition-metal surfaces

    International Nuclear Information System (INIS)

    A model for H-, D- production by energetic particles reflecting from metal surfaces is discussed. The model employs the energy and angular distribution data derived from the Marlowe code. The model is applied to particles incident normally upon Cs, Ni, and Cs/Ni surfaces

  11. Phonon dispersion in alkali metals and their equiatomic sodium-based binary alloys

    Institute of Scientific and Technical Information of China (English)

    Aditya M. VORA

    2008-01-01

    In the present article, the theoretical calcula-tions of the phonon dispersion curves (PDCs) of five alkali metals viz. Li, Na, K, Rb, Cs and their four equia-tomic sodium-based binary alloys viz. Na0.5Li0.5,Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5 to second order in a local model potential is discussed in terms of the real-space sum of the Born yon Karman central force con-stants. Instead of the concentration average of the force constants of pure alkali metals, the pseudo-alloy-atom (PAA) is adopted to directly compute the force constants of the four equiatomic sodium based binary alloys and was successfully applied. The exchange and correlation functions due to the Hartree (H) and Ichimaru-Utsumi (IU) are used to investigate the influence of the screening effects. The phonon frequencies of alkali metals and their four equiatomic sodium-based binary alloys in the longit-udinal branch are more sensitive to the exchange and cor-relation effects in comparison with the transverse branches. The PDCs of pure alkali metals are found in qualitative agreement with the available experimental data. The frequencies in the longitudinal branch are sup-pressed rather due to IU-screening function than those due to static H-screening function.

  12. Modified PVA-CA blend ultrafiltration membrane by alkali metal chloride

    Institute of Scientific and Technical Information of China (English)

    张启修; 邱运仁

    2003-01-01

    The modified PVA-CA blend ultrafiltration membranes were prepared by phase inversion from the casting solutions consisting of polyvinyl alcohol(PVA), cellulose acetate(CA), acetic acid, alkali metal chloride and water. The effects of different concentration of alkali metal chloride on the properties of membranes were investigated. The results show that when the mass fraction of the salt in the casting solution is not greater than 1%, the property of rejection of the alkali metal salt modified ultrafiltration PVA-CA blend membrane has little change compared with that of the unmodified PVA-CA blend membrane, but the permeation flux is much greater than that of the unmodified membrane under the same operation condition. When the mass fraction of the salt is greater than 1.5%, the permeate flux increases much greater than that of the unmodified membrane, but the property of rejection of the modified ultrafiltration membrane decreases greatly. The results also show that the contact angle of the salt modified PVA-CA blend UF membrane decreases but the swelling in water increases with the increment of the mass fraction of alkali metal salts. Furthermore, the NaCl modified PVA-CA blend membrane has a slightly lower swelling and a little smaller contact angle of water than the KCl modified PVA-CA blend membrane does when the mass fraction of salts is the same.

  13. Low-polarity electrolytes on the base of crown ether complexes with alkali metal ions

    International Nuclear Information System (INIS)

    New low-polar electrolytes on the basis of 15-crown-5 complexes with alkali metal (lithium, sodium) ions in solvent characterized by low dielectrical permittivity: benzene, toluene, ethylene glycol dimethyl ether, tetrahydrofuran and methylene chloride, characterized by specific electrical permittivity equal to 10-5-10-2 Ohm-1·cm-1, are suggested and studied. 15 refs., 2 figs.,

  14. Alkali metal ion binding to glutamine and glutamine derivatives investigated by infrared action spectroscopy and theory

    NARCIS (Netherlands)

    Bush, M. F.; Oomens, J.; Saykally, R. J.; Williams, E. R.

    2008-01-01

    The gas-phase structures of alkali-metal cationized glutamine are investigated by using both infrared multiple photon dissociation (TRMPD) action spectroscopy, utilizing light generated by a free electron laser, and theory. The IRMPD spectra contain many similarities that are most consistent with gl

  15. Unidirectional thermal expansion in KZnB3O6: role of alkali metals.

    Science.gov (United States)

    Lou, Yanfang; Li, Dandan; Li, Zhilin; Zhang, Han; Jin, Shifeng; Chen, Xiaolong

    2015-12-14

    The driving force of the unidirectional thermal expansion in KZnB3O6 has been studied experimentally and theoretically. Our results show that the low-energy vibrational modes of alkali metals play a crucial role in this unusual thermal behavior. PMID:26515521

  16. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.

    2012-12-03

    The dispersion coefficients for the long-range interaction of the first four excited states of He, i.e., He(2 1,3S) and He(2 1,3P), with the low-lying states of the alkali-metal atoms Li, Na, K, and Rb are calculated by summing over the reduced matrix elements of the multipole transition operators. For the interaction between He and Li the uncertainty of the calculations is 0.1–0.5%. For interactions with other alkali-metal atoms the uncertainty is 1–3% in the coefficient C5, 1–5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first 2P states are presented in this Brief Report. The coefficients for other pairs of atomic states are listed in the Supplemental Material.

  17. Mechanism of alkali metal insertion into TiO2 polymorphs

    Czech Academy of Sciences Publication Activity Database

    Zukalová, Markéta; Lásková, Barbora; Kavan, Ladislav

    Toulouse: Phantoms Foundation, 2015. s. 139-139. [TNT2015. Trends in Nanotechnology /16./. 07.09.2015-11.09.2015, Toulouse] R&D Projects: GA ČR GA13-07724S; GA ČR(CZ) GA15-06511S Institutional support: RVO:61388955 Keywords : TiO2 * alkali metal insertion Subject RIV: CG - Electrochemistry

  18. Alkali metal insertion into TiO2 polymorphs for battery applications

    Czech Academy of Sciences Publication Activity Database

    Zukalová, Markéta; Pitňa Lásková, Barbora; Kavan, Ladislav

    Dubai: EMN Dubai, 2016. s. 13-14. [EMN Dubai Meeting. Energy Materials Nanotechnology . 01.04.2016-04.04.2016, Dubai] R&D Projects: GA ČR GA15-06511S Institutional support: RVO:61388955 Keywords : TiO2 polymorphs * alkali metal insertion * LTO Subject RIV: CG - Electrochemistry

  19. Liquid metal cooled reactor - alkali metal thermoelectric space power system concept for multi megawatt applications

    International Nuclear Information System (INIS)

    A number of Strategic Defense Initiative missions require space power systems with lifetime on the order of 7 to 10 years and systems with reliabilities greater than 0.95. In addition, power source system mass must be as low as possible, consistent with existing and projected launch capabilities. For steady state power sources greater than tens of kilowatts, nuclear reactor systems would yield the lowest system mass. Among potential power conversion systems, Alkali Metal Thermoelectric (AMTEC) is highly attractive from a number of standpoints: it has the highest conversion efficiencies among the different types of static energy conversion systems at moderate operating temperatures that are reasonably high so that waste heat rejection can be carried out with relatively low system mass

  20. A simple alkali-metal and noble gas ion source for SIMS equipments with mass separation of the primary ions

    International Nuclear Information System (INIS)

    An alkali-metal ion source working without a store of alkali-metals is described. The alkali-metal ions are produced by evaporation of alkali salts and ionization in a low-voltage arc discharge stabilized with a noble gas plasma or in the case of small alkali-metal ion currents on the base of the well known thermic ionization at a hot tungsten wire. The source is very simple in construction and produces a stable ion current of 0.3 μA for more than 100 h. It is possible to change the ion species in a short time. This source is applicable to all SIMS equipments using mass separation for primary ions. (author)

  1. Adsorption of Alkali, Alkaline Earth and Transition Metal Atoms on Silicene

    OpenAIRE

    Sahin, Hasan; Peeters, Francois M.

    2013-01-01

    The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, workfuncti...

  2. Electrohydrodynamic emission of positive and negative ions from alkali-metal halide melts

    International Nuclear Information System (INIS)

    The characteristics of electrohydrodynamic (EHD) emission of positive and negative ions from melts of alkali-metal metals are presented. The angular current density is 3-4 μA/sr with emission currents of 0.1-0.5 μA. The salt EHD sources which have been developed yield stable currents of K+, Rb+, Cs+, F-, Cl-, and I- ions for several tens of hours. 10 refs., 4 figs., 1 tab

  3. Alkali metal cation doping of metal-organic framework for enhancing carbon dioxide adsorption capacity

    Institute of Scientific and Technical Information of China (English)

    Yan Cao; Yunxia Zhao; Fujiao Song; Qin Zhong

    2014-01-01

    Metal-organic frameworks (MOFs) have attracted much attention as adsorbents for the separation of CO2 from flue gas or natural gas. Here, a typical metal-organic framework HKUST-1(also named Cu-BTC or MOF-199) was chemically reduced by doping it with alkali metals (Li, Na and K) and they were further used to investigate their CO2 adsorption capacities. The structural information, surface chemistry and thermal behavior of the prepared adsorbent samples were characterized by X-ray powder diffraction (XRD), thermo-gravimetric analysis (TGA) and nitrogen adsorption-desorption isotherm analysis. The results showed that the CO2 storage capacity of HKUST-1 doped with moderate quantities of Li+, Na+ and K+, individually, was greater than that of unmodified HKUST-1. The highest CO2 adsorption uptake of 8.64 mmol/g was obtained with 1K-HKUST-1, and it was ca. 11%increase in adsorption capacity at 298 K and 18 bar as compared with HKUST-1. Moreover, adsorption tests showed that HKUST-1 and 1K-HKUST-1 displayed much higher adsorption capacities of CO2 than those of N2. Finally, the adsorption/desorption cycle experiment revealed that the adsorption performance of 1K-HKUST-1 was fairly stable, without obvious deterioration in the adsorption capacity of CO2 after 10 cycles.

  4. Synthesis and Characterization of Novel Ternary and Quaternary Alkali Metal Thiophosphates

    KAUST Repository

    Alahmary, Fatimah S.

    2014-05-01

    The ongoing development of nonlinear optical (NLO) crystals such as coherent mid-IR sources focuses on various classes of materials such as ternary and quaternary metal chalcophosphates. In case of thiophosphates, the connection between PS4-tetrahedral building blocks and metals gives rise to a broad structural variety where approximately one third of all known ternary (A/P/S) and quaternary (A/M/P/S) (A = alkali metal, M = metal) structures are acentric and potential nonlinear optical materials. The molten alkali metal polychalcophosphate fluxes are a well-established method for the synthesis of new ternary and quaternary thiophosphate and selenophosphate compounds. It has been a wide field of study and investigation through the last two decades. Here, the flux method is used for the synthesis of new quaternary phases containing Rb, Ag, P and S. Four new alkali metal thiophosphates, Rb4P2S10, RbAg5(PS4), Rb2AgPS4 and Rb3Ag9(PS4)4, have been synthesized successfully from high purity elements and binary starting materials. The new compounds were characterized by single crystal and powder X-ray diffraction, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), ultraviolet-visible (UV-VIS), Raman spectroscopy, thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). These compounds show interesting structural variety and physical properties. The crystal structures feature 3D anionic framework built up of PS4 tetrahedral units and charge balanced by Ag and alkali metal cations. All prepared compounds are semiconductors with band gap between 2.3 eV to 2.6 eV and most of them are thermally stable up to 600ºC.

  5. Determination of membrane hydration numbers of alkali metal ions by insertion in a conducting polymer

    DEFF Research Database (Denmark)

    Skaarup, Steen; Junaid Mohamed Jafeen, Mohamed; Careem, M.A.

    2010-01-01

    In aqueous solutions, the alkali metals ions, Li+, Na+, K+, Rb+ and Cs+ are known to be associated with a number of H2O molecules. Traditionally, a distinction is made between a primary solvent shell, (or inner solvation shell), consisting of H2O molecules directly coordinated to the metal ion, and...... a secondary (or outer) solvation shell, consisting of all other water molecules whose properties are still influenced significantly by the cation. Knowing the hydration number is important when considering, for instance, the transport of Na+ and K+ in biological cell membranes, since their different...... necessarily define the same hydration shell. This work presents a systematic study of one special variant of the hydration numbers of the 5 alkali metal ions, using the electrochemical insertion of the ions in a conducting polymer (polypyrrole containing the large immobile anion DBS-). The technique of...

  6. Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution.

    Science.gov (United States)

    Jeliński, Tomasz; Cysewski, Piotr

    2016-06-01

    Quantum chemical computations were used for prediction of the structure and color of alizarin complex with alkali metal hydroxides in methanolic solutions. The color prediction relying on the single Gaussian-like band once again proved the usefulness of the PBE0 density functional due to the observed smallest color difference between computed and experimentally derived values. It was found that the alkali metal hydroxide molecules can bind to the two oxygen atoms of both hydroxyl groups of alizarin or to one of these atoms and the oxygen atom from the keto group in a complex with three methanol molecules. This means that two electronic transitions need to be taken into account when considering the spectra of the studied complexes. The resulting bond lengths and angles are correlated with the properties of the alkali metal atoms. The molar mass, the atomic radius, and the Pauling electronegativity of studied metals are quite accurate predictors of the geometric properties of hydroxide complexes with alizarin in methanol solution. Graphical abstract The spectra of the neutral and monoanionic form of alizarin together with color changes resulting from addition of different metal hydroxides and represented in CIE color space. PMID:27178415

  7. Intra-zoned luminescence in alkali earth metal carbonates

    International Nuclear Information System (INIS)

    Full text: The fundamental plasma luminescence of wide band alkali halide crystals has been found out by Vaisburd et al. This broadband luminescence with very short duration of attenuation (∼10-12 s) arises at an irradiations of crystals with electronic beam powerful pulses of nanosecond duration. It is related to radiating 'hot' electrons and holes in a conductivity zone and in a valent zone, accordingly and in later time began to refer to as an intra-zoned luminescence. The data set on revealing features of display of an intra-zoned luminescence in different classes of crystals now proceeds. We investigated a fast luminescence at excitation with pulse electrons (3 nanoseconds) in crystals CaCO3, SrCO3, BaCO3 and MgCO3. In spectra all investigated carbonates it is possible to allocate two areas: area concerning high intensity of a fast luminescence (from 2 eV down 3 eV) and area of low intensity (is higher 4 eV) with slow recession at increase in photon energy. Thus it is typical, that in area concerning high intensity at rise in temperature from 80 up to 300 K a sample intensity of luminescence falls down, whereas in area is higher 5 eV with rise in temperature of a sample increase of intensity is observed. This broadband fast (is shorter than the time sanction of the equipment) should be connected a luminescence poorly dependent on temperature and a modular status of a sample with intra zoned transitions This luminescence reaches from 2 eV down to 7 eV but as for carbonates while is absent the reliable data on structure of a valent zone, division of an intra-zoned luminescence into electronic and hole components is not obviously possible on the basis of spectra of a fast luminescence. The nature of other luminescence processes arising at excitation with pulse electrons is discussed

  8. Development and testing of on-line analytical instrumentation for alkali and heavy metal release in pressurised conversion processes

    Energy Technology Data Exchange (ETDEWEB)

    Hernberg, R.; Haeyrinen, V.; Oikari, R. [Tampere Univ. of Technology (Finland)

    1997-10-01

    The purpose of the project is to demonstrate in industrial conditions and further develop the continuous alkali measurement method plasma excited alkali resonance line spectroscopy (PEARLS) developed at Tampere University of Technology (TUT). The demonstration takes place in joint measuring campaigns, where two other continuous alkali measurement methods, ELIF and surface ionisation, are being simultaneously demonstrated. A modification of PEARLS will also be developed for the continuous measurement of heavy metal concentrations. A market study of continuous measuring techniques for alkali and heavy metals is further part of the project. The method will be demonstrated in two pressurised fluidised bed combustion facilities. One of these is the 10 MW PCFB of Foster Wheeler Energia Oy in Karhula. The second one is yet to be decided. The first measuring campaign is scheduled for the spring of 1997 in Karhula. In 1996 the group at TUT participated in the performance of a market study regarding continuous measuring techniques for alkali and heavy metal concentrations. A draft report was submitted to and approved by the EC. Development work on PEARLS in 1996 has centered around the construction of a calibration device for alkali measurements. The device can be used by all three measuring techniques in the project to check readings against a known alkali concentration at controlled and known conditions. In 1996 PEARLS was applied for alkali measurement at several pressurised combustion installations of laboratory and industrial pilot scale

  9. Reactions between cold methyl halide molecules and alkali-metal atoms

    CERN Document Server

    Lutz, Jesse J

    2013-01-01

    We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH$_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\\it ab initio} calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, ${\\rm CH}_{3}X+A\\rightarrow{\\rm CH}_{3}+AX$. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow.

  10. Emission Channeling Studies of the Lattice Site of Oversized Alkali Atoms Implanted in Metals

    CERN Multimedia

    2002-01-01

    % IS340 \\\\ \\\\ As alkali atoms have the largest atomic radius of all elements, the determination of their lattice configuration following implantation into metals forms a critical test for the various models predicting the lattice site of implanted impurity atoms. The site determination of these large atoms will especially be a crucial check for the most recent model that relates the substitutional fraction of oversized elements to their solution enthalpy. Recent exploratory $^{213}$Fr and $^{221}$Fr $\\alpha$-emission channeling experiments at ISOLDE-CERN and hyperfine interaction measurements on Fr implanted in Fe gave an indication for anomalously large substitutional fractions. To investigate further the behaviour of Fr and other alkali atoms like Cs and Rb thoroughly, more on-line emission channeling experiments are needed. We propose a number of shifts for each element, where the temperature of the implanted metals will be varied between 50$^\\circ$ and 700$^\\circ$~K. Temperature dependent measurements wi...

  11. X-ray Compton scattering experiments for fluid alkali metals at high temperatures and pressures

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, K., E-mail: kazuhiro-matsuda@scphys.kyoto-u.ac.jp; Fukumaru, T.; Kimura, K.; Yao, M. [Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Tamura, K. [Graduate School of Engineering, Kyoto University, Kyoto 606-8502 (Japan); Katoh, M. [A.L.M.T. Corp., Iwasekoshi-Machi 2, Toyama 931-8543 (Japan); Kajihara, Y.; Inui, M. [Graduate School of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-8521 (Japan); Itou, M.; Sakurai, Y. [Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5198 (Japan)

    2015-08-17

    We have developed a high-pressure vessel and a cell for x-ray Compton scattering measurements of fluid alkali metals. Measurements have been successfully carried out for alkali metal rubidium at elevated temperatures and pressures using synchrotron radiation at SPring-8. The width of Compton profiles (CPs) of fluid rubidium becomes narrow with decreasing fluid density, which indicates that the CPs sensitively detect the effect of reduction in the valence electron density. At the request of all authors of the paper, and with the agreement of the Proceedings Editor, an updated version of this article was published on 10 September 2015. The original article supplied to AIP Publishing was not the final version and contained PDF conversion errors in Formulas (1) and (2). The errors have been corrected in the updated and re-published article.

  12. Reactions between cold methyl halide molecules and alkali-metal atoms

    International Nuclear Information System (INIS)

    We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH3X (X = F, Cl, Br, I) and alkali-metal atoms A (A = Li, Na, K, Rb) using high-level ab initio calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, CH3X + A → CH3 + AX. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow

  13. An Aqueous Redox Flow Battery Based on Neutral Alkali Metal Ferri/ferrocyanide and Polysulfide Electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Xiaoliang; Xia, Gordon; Kirby, Brent W.; Thomsen, Edwin C.; Li, Bin; Nie, Zimin; Graff, Gordon L.; Liu, Jun; Sprenkle, Vincent L.; Wang, Wei

    2015-11-13

    Aiming to explore low-cost redox flow battery systems, a novel iron-polysulfide (Fe/S) flow battery has been demonstrated in a laboratory cell. This system employs alkali metal ferri/ferrocyanide and alkali metal polysulfides as the redox electrolytes. When proper electrodes, such as pretreated graphite felts, are used, 78% energy efficiency and 99% columbic efficiency are achieved. The remarkable advantages of this system over current state-of-the-art redox flow batteries include: 1) less corrosive and relatively environmentally benign redox solutions used; 2) excellent energy and utilization efficiencies; 3) low cost for redox electrolytes and cell components. These attributes can lead to significantly reduced capital cost and make the Fe/S flow battery system a promising low-cost energy storage technology. The major drawbacks of the present cell design are relatively low power density and possible sulfur species crossover. Further work is underway to address these concerns.

  14. Equation of state for thermodynamic properties of pure and mixtures liquid alkali metals

    Energy Technology Data Exchange (ETDEWEB)

    Mousazadeh, M.H., E-mail: mmousazadeh@aeoi.org.ir [Department of Chemistry, Nuclear Science Research School, Nuclear Science and Technology Research Institute (NSTRI), End of North-Karegar Str., 11365-3486 Tehran (Iran, Islamic Republic of); Faramarzi, E. [Department of Physical Chemistry, School of Chemistry, University of Tehran, Tehran (Iran, Islamic Republic of); Maleki, Z. [Department of Chemistry, Nuclear Science Research School, Nuclear Science and Technology Research Institute (NSTRI), End of North-Karegar Str., 11365-3486 Tehran (Iran, Islamic Republic of)

    2010-11-20

    We developed an equation of state based on statistical-mechanical perturbation theory for pure and mixtures alkali metals. Thermodynamic properties were calculated by the equation of state, based on the perturbed-chain statistical associating fluid theory (PC-SAFT). The model uses two parameters for a monatomic system, segment size, {sigma}, and segment energy, {epsilon}. In this work, we calculate the saturation and compressed liquid density, heat capacity at constant pressure and constant volume, isobaric expansion coefficient, for which accurate experimental data exist in the literatures. Results on the density of binary and ternary alkali metal alloys of Cs-K, Na-K, Na-K-Cs, at temperatures from the freezing point up to several hundred degrees above the boiling point are presented. The calculated results are in good agreement with experimental data.

  15. X-ray Compton scattering experiments for fluid alkali metals at high temperatures and pressures

    International Nuclear Information System (INIS)

    We have developed a high-pressure vessel and a cell for x-ray Compton scattering measurements of fluid alkali metals. Measurements have been successfully carried out for alkali metal rubidium at elevated temperatures and pressures using synchrotron radiation at SPring-8. The width of Compton profiles (CPs) of fluid rubidium becomes narrow with decreasing fluid density, which indicates that the CPs sensitively detect the effect of reduction in the valence electron density. At the request of all authors of the paper, and with the agreement of the Proceedings Editor, an updated version of this article was published on 10 September 2015. The original article supplied to AIP Publishing was not the final version and contained PDF conversion errors in Formulas (1) and (2). The errors have been corrected in the updated and re-published article

  16. The 3-Dimensional q-Deformed Harmonic Oscillator and Magic Numbers of Alkali Metal Clusters

    CERN Document Server

    Bonatsos, Dennis; Raychev, P P; Roussev, R P; Terziev, P A; Bonatsos, Dennis

    1999-01-01

    Magic numbers predicted by a 3-dimensional q-deformed harmonic oscillator with Uq(3) > SOq(3) symmetry are compared to experimental data for alkali metal clusters, as well as to theoretical predictions of jellium models, Woods--Saxon and wine bottle potentials, and to the classification scheme using the 3n+l pseudo quantum number. The 3-dimensional q-deformed harmonic oscillator correctly predicts all experimentally observed magic numbers up to 1500 (which is the expected limit of validity for theories based on the filling of electronic shells), thus indicating that Uq(3), which is a nonlinear extension of the U(3) symmetry of the spherical (3-dimensional isotropic) harmonic oscillator, is a good candidate for being the symmetry of systems of alkali metal clusters.

  17. Alkali-doped metal-phthalocyanine and pentacene compounds

    NARCIS (Netherlands)

    Craciun, M.F.

    2006-01-01

    The ability to introduce charge carriers in organic molecular materials and control their concentration is of great relevance for both fundamental research and applications. In this thesis, it has been demonstrated that the electronic properties of Metal Phthalocyanines (MPc) and pentacene (PEN) mol

  18. Conductometric determination of dissociation constants of alkali metal monopyrocatechinborates in alcohols

    International Nuclear Information System (INIS)

    Dissociation constants of alkali metal monopyrocatechinborates of Me[(C6H4O2)B(OH)2]xnH2O (Me = Na+, Li+) composition are determined using conductometric method based on equivalent electric conductivity values, in methanol and ethanol at 25 deg C. Dissociation constants of weak electrolytes are calculated by the Fuoss-Kraus method. Conditions of Valden raw action are determined which connects concentrations with permittivity of medium

  19. Ab initio GW quasiparticle calculation of small alkali-metal clusters

    International Nuclear Information System (INIS)

    Quasiparticle energies of small alkali-metal clusters are evaluated from first principles by means of the GW approximation with the generalized plasmon-pole model. An all-electron mixed-basis approach, in which wave function is represented as a linear combination of both plane waves and atomic orbitals, is adopted in the calculation. Obtained quasiparticle energies (ionization potential and electron affinity) are in good agreement with experimental data

  20. Characterization of the conduction properties of alkali metal ion conducting solid electrolytes using thermoelectric measurements

    OpenAIRE

    Gautam, Devendraprakash

    2006-01-01

    Under certain circumstances the electronic conductivity of the solid electrolyte may play a pivotal role for the behaviour of a solid state galvanic cell. Quantitatively, the extent of the electronic conductivity is expressed by the electronic conduction parameters, a and a, that denote the alkali metal activities at which the n and p-type electronic conductivities, respectively, of the electrolyte are equal to its ionic conductivity. Previous findings demonstrated the existen...

  1. Effect of radiation trapping on the polarization of an optically pumped alkali-metal vapor

    International Nuclear Information System (INIS)

    Calculations are presented of the limitations imposed by radiation trapping on the electron spin polarization produced in an alkali-metal vapor by optical pumping in a large magnetic field. It is found that electron spin polarizations of 90% are possible with Na densities up to 1019 atoms/m3 and ground-level relaxation times of 150 μs in a large magnetic field using a cylindrical geometry of radius 7.5 x 10-3 m

  2. Alkali Metal Modification of Silica Gel-Based Stationary Phase in Gas Chromatography

    OpenAIRE

    Ashraf Yehia El-Naggar

    2013-01-01

    Modification of the precipitated silica gel was done by treatment with alkali metal (NaCl) before and after calcination. The silica surfaces before and after modification were confirmed by infrared spectroscopy in order to observe the strength and abundance of the acidic surface OH group bands which play an important role in the adsorption properties of polar and nonpolar solutes. The surface-modified silica gels were tested as GC solid stationary phases in terms of the separation efficiency ...

  3. Ab initio GW quasiparticle calculation of small alkali-metal clusters

    CERN Document Server

    Ishii, S; Louie, S G; Ohno, K

    2001-01-01

    Quasiparticle energies of small alkali-metal clusters are evaluated from first principles by means of the GW approximation with the generalized plasmon-pole model. An all-electron mixed-basis approach, in which wave function is represented as a linear combination of both plane waves and atomic orbitals, is adopted in the calculation. Obtained quasiparticle energies (ionization potential and electron affinity) are in good agreement with experimental data.

  4. Active-alkali metal promoted reductive desulfurization of dibenzothiophene and its hindered analogues

    OpenAIRE

    Pittalis, Mario; Azzena, Ugo Gavino; Carraro, Massimo; Pisano, Luisa

    2013-01-01

    Reductive desulfurisation of organic compounds is of importance both in organic synthesis and in industry. Benzo- and dibenzothiophenes are between the most abundant sulphur containing impurities in crude oils, and their desulfurization is a mandatory issue in the production of non polluting fuels. Following our interest in the development of efficient alkali metal-mediated synthetic procedures and alternative protocols for the chemical transformation of widespread environmental contaminants ...

  5. A hexagonal structure for alkali-metal doped poly (p-phenylene)

    Science.gov (United States)

    Murthy, N. S.; Baughman, R. H.; Shacklette, L. W.; Fark, H.; Fink, J.

    1991-05-01

    An hexagonal structure (space group p overline62m, a = 8.6 Å) is proposed for sodium-doped poly(p-phenylene), PPP. The diffraction pattern calculated using only one freely adjustable parameter (the distance between the alkali-metal column and the polymer backbone) is in good agreement with the observed electron diffraction patterns. A similar structure ( a = 9.2 Å) is also suggested by diffraction data for potassium-doped PPP. This hexagonal structure is analogous to that reported for sodium-doped poly(p-phenylene vinylene), lithium-doped polyacetylene, and sodium-doped polyacetylene. The three chain per column arrangement provides a fundamental structural motif which maximizes the coordination of the negatively charged carbon atoms with both the alkali metal ions and the hydrogens, and maximizes interchain, intercolumn, and hydrogen to alkali-metal separations. The size of the dopant-ion relative to the cross-sectional dimensions of the host polymer determines whether the dopant-ion columns are formed in triangular (three chain per column) or tetragonal (four chain per column) channels.

  6. Equation of state for solid rare gases and alkali metals under pressure

    Science.gov (United States)

    Bonnet, Pierre

    2016-07-01

    This investigation is based on an atomic equation of state which takes into account the excluded volume of the atom being considered. Study of solid rare gases allows following the packing factor of the solid in equilibrium with the gas at different temperatures and of the solid and the liquid in the case of solid-liquid equilibria. The application of a pressure to the solid up to 9800 MPa allows determining the decrease in atomic volume and thus the compressibility. Such a study leads to proposing a new expression through dividing the pressure derivative (as a function of the excluded volume) by the pressure. This new coefficient is a pressure-independent constant but varies with the atom considered. Multiplied by the initial atomic volume, this coefficient has a unique value for all the rare gases. Furthermore, this is also true for the series of alkali metals with however a lower value of the coefficient. The atomic configurations of the two series are very different with one free electron for the alkali metals but closed shells for the rare gases. The alkali metals are therefore more complex than the rare gases. It is worthwhile to note that study of the equilibrium has not required the use of the principles of thermodynamics.

  7. Interpretation of X-ray diffraction from liquid alkali metals

    International Nuclear Information System (INIS)

    It is known that, near freezing, the peaks in the liquid structure factors of Na and K reflect the ordering of a body-centred cubic lattice. Therefore, we have considered the modifications introduced into the electron distribution of a body-centred cubic, nearly-free electron, metal by destruction of the long-range order. Use of the Wannier representation, as has been pointed out by Matthai et al. leads naturally in a metal to bond charges at the centres of near-neighbour, next-near neighbour, etc. bonds. Because of the absence of long-range order in the nuclei of liquid Na and K, it is argued that only near-neighbour and perhaps next-near neighbour bond charges remain meaningful. Thus, whereas in crystalline Na and K, the totality of the bond charge distributions, including however many longer and longer bonds, adds up to an almost constant electron density of the valence electrons, in the liquid the local angularity of the electron density is significant. We find then that a model which can explain the observed reflections, which are characteristic of a face-centred-cubic lattice, can be built up by: (a) using local sp3 type bonding charges, with Pauling resonance invoked between occupied and unoccupied bonds; (b) assuming, once local electron co-ordination characteristic of such bonds is formed, Wigner-type lattice ordering can propagate the face-centred lattice over distances of 30 to 40 A. The differences to be expected between nearly-free electron metals and tight-binding metals in the liquid state are finally stressed. (author)

  8. Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations

    OpenAIRE

    Wang, Zhaohui; Ratvik, Arne Petter; Grande, Tor; Selbach, Sverre Magnus

    2015-01-01

    Diffusion of alkali metal cations in the first stage graphite intercalation compounds (GIC) LiC6, NaC6, NaC8 and KC8 has been investigated with density functional theory (DFT) calculations using the optPBE-vdW van der Waals functional. The formation energies of alkali vacancies, interstitials and Frenkel defects were calculated and vacancies were found to be the dominating point defects. The diffusion coefficients of the alkali metals in GIC were evaluated by a hopping model of point defects ...

  9. Gaussian-basis LDA and GGA calculations for alkali-metal equations of state

    International Nuclear Information System (INIS)

    Recently there has been renewed interest in implementations of density-functional theory for solids using various types of localized basis sets, including atom-centered Gaussian-type functions. While such methods are clearly well adapted to most insulating and semiconducting systems, one might expect them to give a less-than-optimal description of metals relative to plane-wave-type methods. Nevertheless, several successful applications of local-basis methods to metals have recently been reported. Here, we report an application of our Gaussian linear combination of atomic orbitals (LCAO) code to some extremely free-electron-like metals, namely, the alkali metals Li, Na, and K. In agreement with other calculations (both local and plane wave) we find that the local-density approximation (LDA) lattice constants are relatively poor (∼-3% from experiment for the alkali metals versus ±1% for many other solids) and that the LDA bulk moduli are ∼30% too high. We find that the Perdew-Burke-Enzerhof (PBE) version of the generalized-gradient approximation (GGA) corrects most of this error, in agreement with earlier calculations using similar GGA functionals. The Becke-Lee-Yang-Parr GGA functional gives similar results for the alkali-metal equations of state but is found to overcorrect the errors of the LDA for the cohesive energies, for which the PBE functional is in better agreement with experiment. Our results indicate that the Gaussian-LCAO method should be able to give accurate results for nearly any crystalline solid, since it succeeds even where it would be expected to have the most difficulty. copyright 1998 The American Physical Society

  10. Theory of alkali-metal-induced reconstructions of fcc(100) surfaces

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Jacobsen, Karsten Wedel

    1992-01-01

    Calculations of missing-row reconstruction energies of the fcc(100) surfaces of the metals Al, Ni, Pd, Pt, Cu, Ag, and Au have been performed with the effective-medium theory with and without the presence of a potassium overlayer. It is shown that the tendency to reconstruct in the presence of...... adsorbed K is largest for Ag. This is in accordance with recent experiments indicating a potassium-induced missing-row reconstruction for Ag, but not for other metals. The tendency is shown to be related to the relatively low bulk modulus of silver. Differences from the well-known alkali...

  11. ELECTROHYDRAULIC LEACHING OF ALKALI METALS FROM ZINNWALDITE MICA

    Czech Academy of Sciences Publication Activity Database

    Faltus, M.; Babický, Václav; Botula, J.; Hong Vu, N.; Člupek, Martin

    Bratislava: Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava (Slovakia); Society for Plasma Research and Applications in cooperation with Library and Publishing Centre CU, Bratislava, Slovakia, 2015 - (Papp, P.; Országh, J.; Moravský, L.; Ribar, A.; Matejčík, Š.), s. 234-239 ISBN 978-80-8147-027-1. [Symposium on Application of Plasma Processes COST TD1208 Workshop on Application of Gaseous Plasma with Liquids: SAPP XX /20./. Tatranská Lomnica (SK), 17.01.2015-22.01.2015] R&D Projects: GA MŠk(CZ) LD14080 Grant ostatní: European Cooperation in Science and Technology(XE) COST TD1208 Institutional support: RVO:61389021 Keywords : electrical discharge in liquid * leaching of metals Subject RIV: BL - Plasma and Gas Discharge Physics http://is.muni.cz/repo/1219429/SAPP_XX_2015.pdf

  12. Modulation of the work function of fullerenes C60 and C70 by alkali-metal adsorption: A theoretical study

    International Nuclear Information System (INIS)

    The impact of alkali-metal (Li/Na/Cs) adsorption on work function of fullerenes C60 and C70 was investigated by first-principles calculations. After adsorption, the work functions of fullerenes C60 and C70 decrease distinctly and vary linearly with the electronegativity of the alkali metal elements, and the positions where the alkali atoms are adsorbed considerably influence the work functions. On the contrary, a vacancy defect elevates the work functions of the fullerenes C60 and C70. The variation in the work functions rests with variation in Fermi level (which are attributed to charge transfer) and variation in vacuum levels (which are attributed to the induced dipole moments). Moreover, alkali-metal adsorption can also improve the electric conductivity of a fullerene mixture of C60 and C70.

  13. Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

    DEFF Research Database (Denmark)

    Hummelshøj, Jens Strabo; Landis, David; Voss, Johannes;

    2009-01-01

    We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M1); and 1 alkali, alkaline earth or 3d/4d transition...... metal atom (M2) plus two to five (BH4)− groups, i.e., M1M2(BH4)2–5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with...

  14. Alkali and heavy metal emissions of the PCFB-process; Alkalipaeaestoet PCFB-prosessissa

    Energy Technology Data Exchange (ETDEWEB)

    Kuivalainen, R.; Eriksson, T.; Lehtonen, P. [Foster Wheeler Energia Oy, Karhula (Finland)

    1996-12-01

    Pressurized Circulating Fluidized Bed (PCFB) combustion technology has been developed in Karhula R and D Center since 1986. As a part of the development, 10 MW PCFB Test Facility was built in 1989. The Test Facility has been used for performance testing with different coal types through the years 1990-1995 in order to gain data for design and commercialization of the high-efficiency low-emission PCFB combustion technology. The project Y44 `Alkali and heavy metal emissions of the PCFB-process` was part of national LIEKKI 2 research program. The main object of the project was to measure vapor phase Na and K concentrations in the PCFB flue gas after hot gas filter and investigate the effects of process conditions and sorbents on alkali release. The measurements were performed using plasma assisted method by TUT Laboratory of Plasma Technology and wet absorption method of VTT Energy. The measured Na concentrations were below 30 ppb(w) in all measured data points. The results of K were below 10 ppb(w). The accuracies of the both methods are about + 50 % at this concentration range. The scatter of the data covers the effects of different process variables on the alkali emission. The measured emissions are at the same order of magnitude as the guideline emission limits estimated by gas turbine manufacturers. The measurements and development of the analyses methods are planned to be continued during PCFB test runs in spring 1996 for example within Joule II research program. (author)

  15. The influence of chlorine on the fate and activity of alkali metals during the gasification of wood

    Energy Technology Data Exchange (ETDEWEB)

    Struis, R.; Scala, C. von; Schuler, A.; Stucki, S. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1999-08-01

    Chlorine clearly inhibits the CO{sub 2}-gasification reaction of charcoal at 800{sup o}C. From this and other observations the picture emerges that the reduction in the gasification reactivity of the charcoal is intimately related to the deactivation of the catalytically active alkali metals residing in the wood due to the formation of the chloride salt. It is argued that the heavy metal chlorides will likely transfer the chlorine to the indigenous alkali metals during the pyrolysis stage of the wood. The fate of the thus formed alkali metal chlorides can then be either their removal from the sample (evaporation), or, when present at the gasification stage, re-activation (i.e., de-chlorination) under our gasification conditions. (author) 3 figs., 4 refs.

  16. Intercalation of heavy alkali metals (K, Rb and Cs) in the bundles of single wall nanotubes

    Science.gov (United States)

    Duclaux, L.; Méténier, K.; Lauginie, P.; Salvetat, J. P.; Bonnamy, S.; Beguin, F.

    2000-11-01

    The electric-arc discharge carbon deposits (collaret) containing Single Wall Carbon Nanotubes (SWNTs) were heat treated at 1600 °C during 2 days under N2 flow in order to eliminate the Ni catalyst by sublimation, without modifications of the SWNTs ropes. Sorting this deposit by gravity enabled to obtain in the coarsest particles higher amount of SWNTs ropes than in other particle sizes. The coarser particles of the carbon deposits were reacted with the alkali metals vapor giving intercalated samples with a MC8 composition. The intercalation led to an expansion of the 2D lattice of the SWNTs so that the alkali metals were intercalated in between the tubes within the bundles. Disordered lattices were observed after intercalation of Rb and Cs. The simulations of the X-ray diffractograms of SWNTs reacted with K, gave the best fit for three K ions occupying the inter-tubes triangular cavities. The investigations by EPR, and 13C NMR, showed that doped carbon deposits are metallic.

  17. Thermodynamics and structure of liquid alkali metals from the charged-hard-sphere reference fluid

    International Nuclear Information System (INIS)

    The evaluation of thermodynamic properties of liquid alkali metals is re-examined in the approach based on the Gibbs-Bogoliubov inequality and using the fluid of charged hard spheres in the mean spherical approximation as reference system, with a view to achieving consistency with the liquid structure factor. The perturbative variational calculation of the Helmholtz free energy is based on an ab initio and highly reliable nonlocal pseudopotential. Only limited improvement is found in the calculated thermodynamic functions, even when full advantage is taken of the two variational parameters inherent in this approach. The role of thermodynamic self-consistency between the equations of state of the reference fluid derived from the routes of the internal energy and of the virial theorem is then discussed, using previous results by Hoye and Stell. An approximate evaluation of the corresponding contribution to the free energy of liquid alkali metals yields appreciable improvements in both the thermodynamic functions and the liquid structure factor. It thus appears that an accurate treatment of thermodynamic self-consistency in the charged-hard-sphere system may help to resolve some of the difficulties that are commonly met in the evaluation of thermodynamic and structural properties of liquid metals. (author). 55 refs, 4 figs, 4 tabs

  18. Effect of particle size on thermal decomposition of alkali metal picrates

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Rui; Zhang, Tonglai, E-mail: ztlbit@bit.edu.cn; Yang, Li; Zhou, Zunning

    2014-05-01

    Graphical abstract: The smaller-sized picrate has greater gas emission than do its larger counterpart. The small size effect reduces the thermal decomposition activation energy, accelerates the reaction rate, and promotes the reaction activity. - Highlights: • Picrates were prepared into three micron sizes by microemulsion synthesis. • Thermal decomposition kinetics and thermodynamics were studied by DPTA and DSC. • Smaller-sized picrate has higher activity and faster reaction rate. • Particle size effect on thermal decomposition kinetics and thermodynamics was revealed. - Abstract: Three alkali metal picrates, KPA, RbPA and CsPA, were prepared into three micron sizes by microemulsion synthesis, and their thermal decomposition behaviors were investigated by DPTA at different temperatures and by DSC at different heating rates. The smaller-sized picrate has greater gas emission and smaller kinetic and thermodynamic parameters than do its larger counterpart. It can be attributed to the decreasing particle size which leads to the high surface energy, the fast mass and heat transfer, and the increasing active sites on the reaction interface. The small size effect and surface effect cause the autocatalysis which reduces the activation energy and promotes the reaction activity. The particle size does not affect the reaction mechanism. However, the picrates with different central alkali metals exhibit different reaction mechanisms even though they are of the same size. This is because the central metal determines the bond energy and consequently affects the stability of picrate.

  19. Characterization of alkali-metal and alkaline-earth nitrates by vibrational spectroscopy

    OpenAIRE

    Martínez, S.; Acción, F.; Puertas, F.

    1992-01-01

    Infrared spectra of sodium and potassium alkaline-metal nitrates and magnesium and calcium alkali-earth nitrates in solid phase had been recorded in order to assign the fundamental bands. The influence of the dispersal médium (alkaline halide), employed in the solid sample preparation have been discussed. The quantitative measurements of the band in ten sities at 1387 cm-1 (present in the I.R. spectra of the four nitrates in KBr médium) allowed us to determine the Lambe...

  20. Van der Waals coefficients for alkali metal clusters and their size dependence

    Indian Academy of Sciences (India)

    Arup Banerjee; Manoj K Harbola

    2006-02-01

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficients 6 and 8 of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, but are quite simple in the hydrodynamic approach. We show that for interactions between the clusters of the same sizes, 6 and 8 scale as the sixth and the eighth power of the cluster radius, respectively, and approach their classically predicted values for the large size clusters.

  1. Conductimetric determination of dissociation constants of alkali metal (bis)pyrocatechol borates in alcohols

    International Nuclear Information System (INIS)

    Dissociation constants of dipyrocatechinborates of the alkali metals of the Me[C6H4O2)2B] composition, where M - Na, K, Rb, Cs in the methanol and ethanol medium at 25 deg C, are determined through conductometric method on the basis of values of equiva lent electroconductivities. The dissociation constants of low power electrolytes are calculated through the Fuoss-Kraus method. The performance conditions of the Valden rule, binding the substances concentrations with dielectric permittivity of the medium, are identified

  2. Cycle analysis of an alkali metal thermo-electric converter for small capillary type

    International Nuclear Information System (INIS)

    This paper describes the design of a small size Alkali Metal Thermal to Electric Converter (AMTEC) which employs a capillary structure for recirculating sodium working fluid. The cycle is based on the simple and small capillary type β-alumina and wick tube element. The proposed cell consists of the 37 conversion elements with capillary tube of 50μm in diameter and the sealed cylindrical vessel of 22mm in outer diameter. Results on the cycle analysis of sodium flow and heat transfer in the cell showed that the expected power output was 4.65 W and the conversion efficiency was 19% for the source temperature of 900 K

  3. A study of the chemistry of alkali metals in the upper atmosphere

    Science.gov (United States)

    Silver, J. A.; Kolb, C. E.

    1985-01-01

    The reactions of metallic species introduced into the atmosphere by meteor ablation may play a significant role in mesospheric and stratospheric chemistry. During this second year of a three year program to investigate these phenomena, we have completed measurements for the reactions of atomic sodium with ozone, and of NaO with ozone. Preliminary measurements of the rate constant for the reaction of NaO2 + HCl have been done, as well as an initial photodissociation cross section determination for NaCl at 193 nm. We have also begun to investigate the means by which neutral gas phase alkali species may be removed from the mesosphere and stratosphere.

  4. Surface tension of molten alkali metal halides as a function of ion sizes

    International Nuclear Information System (INIS)

    The analysis of the experimental data on the surface tension of the liquid/vapor interphase boundary of the molten alkali metal halides MX (M Li-Cs, X = F-I) near the melting temperature, accounting for the cation and anion dimensional differences, is presented. The main attention is focused at the manifestation of the effects of the interphase boundary of the effects of the interphase boundary thickness and twofold electric layer. It is shown, that the experimental data on the whole MX series may be represented in the form of the electrocapillary curve on the graph of the surface tension dependence on the degree of the halides dimensional asymmetry

  5. Alkali Metal Control over N–N Cleavage in Iron Complexes

    OpenAIRE

    Grubel, Katarzyna; Brennessel, William W.; Mercado, Brandon Q.; Holland, Patrick L.

    2014-01-01

    Though N2 cleavage on K-promoted Fe surfaces is important in the large-scale Haber–Bosch process, there is still ambiguity about the number of Fe atoms involved during the N–N cleaving step and the interactions responsible for the promoting ability of K. This work explores a molecular Fe system for N2 reduction, particularly focusing on the differences in the results obtained using different alkali metals as reductants (Na, K, Rb, Cs). The products of these reactions feature new types of Fe–N...

  6. Evaluation of Ce3+ and alkali metal ions Co-doped LiSrAlF6 crystalline scintillators

    International Nuclear Information System (INIS)

    High scintillation efficiency of Eu-doped LiSrAlF6 (LiSAF) and LiCaAlF6 (LiCAF) codoped with alkali metal ions has been reported in our recent studies. Thus in this paper, we demonstrated the scintillation properties of 1% Ce-doped LiSAF crystals with 1% alkali metal ions co-doping to increase the light yield and understand the scintillation mechanism. The crystals showed intense emission band corresponding to the 5d-4f transition of Ce3+, and their light yields under thermal neutron excitation were higher than that of the Ce only doped crystal. Especially, the light yield of Ce–Na co-doped crystal exceeded about two times that of Ce only doped one. -- Highlights: ► Ce-doped and alkali metal co-doped LiSAF crystals were grown by μ-PD method. ► Alkali metal co-doped crystals showed higher light yield than Ce only doped crystal. ► Decay time of alkali metal co-doped LiSAF were longer than that of Ce only doped one

  7. Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals.

    Science.gov (United States)

    Gagné, Olivier Charles; Hawthorne, Frank Christopher

    2016-08-01

    Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that originates from the variation in Born repulsion and Coulomb attraction as a function of interatomic distance. The skewness and kurtosis of these distributions generally decrease with increasing coordination number of the central cation, a result of decreasing Born repulsion with increasing coordination number. We confirm the following minimum coordination numbers: ([3])Li(+), ([3])Na(+), ([4])K(+), ([4])Rb(+), ([6])Cs(+), ([3])Be(2+), ([4])Mg(2+), ([6])Ca(2+), ([6])Sr(2+) and ([6])Ba(2+), but note that some reported examples are the result of extensive dynamic and/or positional short-range disorder and are not ordered arrangements. Some distributions of bond lengths are distinctly multi-modal. This is commonly due to the occurrence of large numbers of structure refinements of a particular structure type in which a particular cation is always present, leading to an over-representation of a specific range of bond lengths. Outliers in the distributions of mean bond lengths are often associated with anomalous values of atomic displacement of the constituent cations and/or anions. For a sample of ([6])Na(+), the ratio Ueq(Na)/Ueq(bonded anions) is partially correlated with 〈([6])Na(+)-O(2-)〉 (R(2) = 0.57), suggesting that the mean bond length is correlated with vibrational/displacement characteristics of the constituent ions for a fixed coordination number. Mean bond lengths also show a weak correlation with bond-length distortion from the mean value in general, although some coordination numbers show the widest variation in mean bond length for zero distortion, e.g. Li(+) in

  8. On metal oxide solubilities in some molten alkali metal bromides at T = 973 K

    International Nuclear Information System (INIS)

    Highlights: • Solubility products of MeO oxides in KBr–NaBr and KBr–LiBr eutectics are presented. • Correlation between radius of cation entering in oxide and its solubility is found. • Melt acidity increases in CsBr − KBr → KBr − NaBr → KBr − LiBr sequence. • The common oxoacidity scale of alkali metal chlorides and bromides is constructed. - Abstract: Reactions of Me2+ cations with O2− in molten (KBr + NaBr) (0.5:0.5) and (KBr + LiBr) (0.4:0.6) mixtures at T = 973 K were studied by potentiometric titration method using Pt(O2)|ZrO2(Y2O3) indicator electrode. In the former melt, the set of cations available for investigation was wide enough (Me = Sr, Ca, Mn, Co, Ni and Pb) and the corresponding solubility product indices (pKs,MeO, molalities) were found to be (3.81 ± 0.3) (SrO), (5.00 ± 0.3) (CaO), (7.85 ± 0.3) (MnO), (8.80 ± 0.1) (CoO), (9.72 ± 0.04) (NiO) and (5.20 ± 0.3) (PbO). A correlation between pKs,MeO and the polarisation action of the metal cation by Goldschmidt (ZerMe2+-2) was obtained. The oxide solubilities on the mole fraction scale were shown to be close to those obtained in molten (KCl + NaCl) equimolar mixture. On the basis of the solubility data the oxobasicity index (primary medium effect for oxide ion) for the (KBr + NaBr) melt was estimated as pI{KBr–LiBr} = −0.24. Due to considerable oxoacidic properties of Li+ cation in the molten (KBr + LiBr) eutectic, it was possible to study only three from the above cations (Me = Mn, Co and Ni) and their pKs,MeO values were (4.36 ± 0.2), (5.19 ± 0.05) and (6.25 ± 0.03), respectively. Comparison with the corresponding data for (KBr + NaBr) equimolar mixture showed that the Li+-based melt dissolved all the studied oxides in more extent. On the basis of the data obtained, the oxobasicity index value pI{KBr−LiBr} was estimated as (3.01 ± 0.5), that was close to the similar parameter of the chloride analogue (KCl + LiCl) (3.36). The change of the constituent anion of the

  9. The effects of correlation, relativity, exchange, channels coupling and polarization in scattering of electrons by alkali-metal atoms and alkali-like ions

    International Nuclear Information System (INIS)

    The present review briefly presents the growing experimental as well as theoretical interest in recent years in the effects of correlation, relativity, exchange, channels coupling and polarization on the high precision scattering of electron by alkali-metal atoms and alkali-like ions. Many high precision experiments have been performed which need very high accurate theoretical prediction for correct interpretation and identification of different physical effects involved. Several sophisticated theoretical techniques have been developed for inclusion of the above mentioned effects which play an extremely important role in order to obtain results of high accuracy for understanding experimental observation of high precision. At present, we do not have a comprehensive and practical atomic scattering theory which accounts for all these effects on an equal footing. Future challenges and directions, in reliable electron-atom scattering calculations, have been discussed and suggested. (author). 136 refs, 16 figs

  10. New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals

    DEFF Research Database (Denmark)

    Lottermoser, L.; Landemark, E.; Smilgies, D.M.; Nielsen, M.; Feidenhans'l, R. Falkenberg; Johnson, R.L.; Gierer, M.; Seitsonen, A.P.; Kleine, H.; Bludau, H.; Over, H.; Kim, S.K.; Jona, F.

    1998-01-01

    The structure of the (3×1) reconstructions of the Si(111) and Ge(111) surfaces induced by adsorption of alkali metals has been determined on the basis of surface x-ray diffraction and low-energy electron diffraction measurements and density functional theory. The (3×1) surface results primarily f...... from the substrate reconstruction and shows a new bonding configuration consisting of consecutive fivefold and sixfold Si (Ge) rings in 〈11̅ 0〉 projection separated by channels containing the alkali metal atoms. © 1998 The American Physical Society......The structure of the (3×1) reconstructions of the Si(111) and Ge(111) surfaces induced by adsorption of alkali metals has been determined on the basis of surface x-ray diffraction and low-energy electron diffraction measurements and density functional theory. The (3×1) surface results primarily...

  11. Alkali metal carbon dioxide electrochemical system for energy storage and/or conversion of carbon dioxide to oxygen

    Science.gov (United States)

    Hagedorn, Norman H. (Inventor)

    1993-01-01

    An alkali metal, such as lithium, is the anodic reactant; carbon dioxide or a mixture of carbon dioxide and carbon monoxide is the cathodic reactant; and carbonate of the alkali metal is the electrolyte in an electrochemical cell for the storage and delivery of electrical energy. Additionally, alkali metal-carbon dioxide battery systems include a plurality of such electrochemical cells. Gold is a preferred catalyst for reducing the carbon dioxide at the cathode. The fuel cell of the invention produces electrochemical energy through the use of an anodic reactant which is extremely energetic and light, and a cathodic reactant which can be extracted from its environment and therefore exacts no transportation penalty. The invention is, therefore, especially useful in extraterrestrial environments.

  12. A study on optical properties of poly (ethylene oxide) based polymer electrolyte with different alkali metal iodides

    Science.gov (United States)

    Rao, B. Narasimha; Suvarna, R. Padma

    2016-05-01

    Polymer electrolytes were prepared by adding poly (ethylene glycol) dimethyl ether (PEGDME), TiO2 (nano filler), different alkali metal iodide salts RI (R+=Li+, Na+, K+, Rb+, Cs+) and I2 into Acetonitrile gelated with Poly (ethylene oxide) (PEO). Optical properties of poly (ethylene oxide) based polymer electrolytes were studied by FTIR, UV-Vis spectroscopic techniques. FTIR spectrum reveals that the alkali metal cations were coordinated to ether oxygen of PEO. The optical absorption studies were made in the wavelength range 200-800 nm. It is observed that the optical absorption increases with increase in the radius of alkali metal cation. The optical band gap for allowed direct transitions was evaluated using Urbach-edges method. The optical properties such as optical band gap, refractive index and extinction coefficient were determined. The studied polymer materials are useful for solar cells, super capacitors, fuel cells, gas sensors etc.

  13. A numerical study of spin-dependent organization of alkali-metal atomic clusters using density-functional method

    International Nuclear Information System (INIS)

    We calculate the different geometric isomers of spin clusters composed of a small number of alkali-metal atoms using the UB3LYP density-functional method. The electron density distribution of clusters changes according to the value of total spin. Steric structures as well as planar structures arise when the number of atoms increases. The lowest spin state is the most stable and Lin, Nan, Kn, Rbn, and Csn with n = 2–8 can be formed in higher spin states. In the highest spin state, the preparation of clusters depends on the kind and the number of constituent atoms. The interaction energy between alkali-metal atoms and rare-gas atoms is smaller than the binding energy of spin clusters. Consequently, it is possible to self-organize the alkali-metal-atom clusters on a non-wetting substrate coated with rare-gas atoms.

  14. Higher-order Cn dispersion coefficients for the alkali-metal atoms

    International Nuclear Information System (INIS)

    The van der Waals coefficients, from C11 through to C16 resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the Cn/rn potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C10/r10 results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a0. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C11,C13,C15) and attractive (C12,C14,C16) dispersion forces

  15. 3718-F Alkali Metal Treatment and Storage Facility Closure Plan. Revision 1

    Energy Technology Data Exchange (ETDEWEB)

    None

    1992-11-01

    The Hanford Site, located northwest of the city of Richland, Washington, houses reactors, chemical-separation systems, and related facilities used for the production of special nuclear materials, as well as for activities associated with nuclear energy development. The 300 Area of the Hanford Site contains reactor fuel manufacturing facilities and several research and development laboratories. The 3718-F Alkali Metal Treatment and Storage Facility (3718-F Facility), located in the 300 Area, was used to store and treat alkali metal wastes. Therefore, it is subject to the regulatory requirements for the storage and treatment of dangerous wastes. Closure will be conducted pursuant to the requirements of the Washington Administrative Code (WAC) 173-303-610 (Ecology 1989) and 40 CFR 270.1. Closure also will satisfy the thermal treatment facility closure requirements of 40 CFR 265.381. This closure plan presents a description of the 3718-F Facility, the history of wastes managed, and the approach that will be followed to close the facility. Only hazardous constituents derived from 3718-F Facility operations will be addressed.

  16. Enthalpic Interaction for α-Amino Acid with Alkali Metal Halides in Water

    Institute of Scientific and Technical Information of China (English)

    LU,Yan(卢雁)

    2004-01-01

    The studies of the enthalpic interaction parameters, hxy, hxyy and hxxv, of alkali metal halides with glycine,α-alanine and α-aminobutyric acid were published. Synthetic considering of the results of the studies, some interesting behaviors of the interaction between alkali metal halides and the α-amino acids have been found. The values of hxy will increase with the increase of the number of carbon atoms in alkyl side chain of amino acid molecules and decrease with the increase of the radius of the ions. The increasing of the salt's effect on the hydrophobic hydration structure as the radii of anion is more obvious than as that of cation. The value of hxxy will regularly decrease with the increase of the number of carbon atoms in the alkyl chain of amino acids and linear increase with the increase of the radius. But the relation of hxxy with the radius of cations is not evident. The value of hxyy will increase with the increase of the radii of the ions. As the increase of the number of carbon atoms of amino acids, hxyy is decreas for the ions which have lager size and there is a maximum value at α-alanine for the ions which have small size. The behaviors of the interaction mentioned above were further discussed in view of electrostatic and structural interactions.

  17. Alkali metal control over N-N cleavage in iron complexes.

    Science.gov (United States)

    Grubel, Katarzyna; Brennessel, William W; Mercado, Brandon Q; Holland, Patrick L

    2014-12-01

    Though N2 cleavage on K-promoted Fe surfaces is important in the large-scale Haber-Bosch process, there is still ambiguity about the number of Fe atoms involved during the N-N cleaving step and the interactions responsible for the promoting ability of K. This work explores a molecular Fe system for N2 reduction, particularly focusing on the differences in the results obtained using different alkali metals as reductants (Na, K, Rb, Cs). The products of these reactions feature new types of Fe-N2 and Fe-nitride cores. Surprisingly, adding more equivalents of reductant to the system gives a product in which the N-N bond is not cleaved, indicating that the reducing power is not the most important factor that determines the extent of N2 activation. On the other hand, the results suggest that the size of the alkali metal cation can control the number of Fe atoms that can approach N2, which in turn controls the ability to achieve N2 cleavage. The accumulated results indicate that cleaving the triple N-N bond to nitrides is facilitated by simultaneous approach of least three low-valent Fe atoms to a single molecule of N2. PMID:25412468

  18. Metal-mediated aminocatalysis provides mild conditions: Enantioselective Michael addition mediated by primary amino catalysts and alkali-metal ions

    Directory of Open Access Journals (Sweden)

    Matthias Leven

    2013-01-01

    Full Text Available Four catalysts based on new amides of chiral 1,2-diamines and 2-sulfobenzoic acid have been developed. The alkali-metal salts of these betaine-like amides are able to form imines with enones, which are activated by Lewis acid interaction for nucleophilic attack by 4-hydroxycoumarin. The addition of 4-hydroxycoumarin to enones gives ee’s up to 83% and almost quantitative yields in many cases. This novel type of catalysis provides an effective alternative to conventional primary amino catalysis were strong acid additives are essential components.

  19. Ab initio interaction potentials and scattering lengths for ultracold mixtures of metastable helium and alkali-metal atoms

    Science.gov (United States)

    Kedziera, Dariusz; Mentel, Łukasz; Żuchowski, Piotr S.; Knoop, Steven

    2015-06-01

    We have obtained accurate ab initio +4Σ quartet potentials for the diatomic metastable triplet helium+alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples corrections CCSD(T) calculations and accurate calculations of the long-range C6 coefficients. These potentials provide accurate ab initio quartet scattering lengths, which for these many-electron systems is possible, because of the small reduced masses and shallow potentials that result in a small amount of bound states. Our results are relevant for ultracold metastable triplet helium+alkali-metal mixture experiments.

  20. Prospects for sympathetic cooling of polar molecules: NH with alkali-metal and alkaline-earth atoms - a new hope

    CERN Document Server

    Soldán, Pavel; Hutson, Jeremy M

    2009-01-01

    We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have deep wells dominated by covalent forces. The resulting strong anisotropies will produce strongly inelastic collisions. The surfaces for interaction with alkaline-earth atoms have shallower wells that are dominated by induction and dispersion forces. For Be and Mg the anisotropy is small compared to the rotational constant of NH, so that collisions will be relatively weakly inelastic. Be and Mg are thus promising coolants for sympathetic cooling of NH to the ultracold regime.

  1. Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    The van der Waals coefficients, C6, C8, and C10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D8 and the three-body coefficient, C9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

  2. Dispersion coefficients for H and He interactions with alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    The van der Waals coefficients C6, C8, and C10 for H and He interactions with the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are determined from oscillator strength sum rules. The oscillator strengths were computed using a combination of ab initio and semiempirical methods. The dispersion parameters generally agree with close to exact variational calculations for Li-H and Li-He at the 0.1% level of accuracy. For larger systems, there is agreement with relativistic many-body perturbation theory estimates of C6 at the 1% level. These validations for selected systems attest to the reliability of the present dispersion parameters. About half the present parameters lie within the recommended bounds of the Standard and Certain compilation [J. Chem. Phys. 83, 3002 (1985)

  3. The role of alkali metal cations in the stabilization of guanine quadruplexes: why K(+) is the best.

    Science.gov (United States)

    Zaccaria, F; Paragi, G; Fonseca Guerra, C

    2016-08-21

    The alkali metal ion affinity of guanine quadruplexes has been studied using dispersion-corrected density functional theory (DFT-D). We have done computational investigations in aqueous solution that mimics artificial supramolecular conditions where guanine bases assemble into stacked quartets as well as biological environments in which telomeric quadruplexes are formed. In both cases, an alkali metal cation is needed to assist self-assembly. Our quantum chemical computations on these supramolecular systems are able to reproduce the experimental order of affinity of the guanine quadruplexes for the cations Li(+), Na(+), K(+), Rb(+), and Cs(+). The strongest binding is computed between the potassium cation and the quadruplex as it occurs in nature. The desolvation and the size of alkali metal cations are thought to be responsible for the order of affinity. Until now, the relative importance of these two factors has remained unclear and debated. By assessing the quantum chemical 'size' of the cation, determining the amount of deformation of the quadruplex needed to accommodate the cation and through the energy decomposition analysis (EDA) of the interaction energy between the cation and the guanines, we reveal that the desolvation and size of the alkali metal cation are both almost equally responsible for the order of affinity. PMID:27185388

  4. Electric dipole polarizabilities at imaginary frequencies for the alkali-metal, alkaline-earth, and inert gas atoms

    CERN Document Server

    Derevianko, Andrei; Babb, James F

    2009-01-01

    The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities, the atom-surface interaction constants, and the dispersion (or van der Waals) constants for the homonuclear and the heteronuclear diatomic combinations of the atoms.

  5. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Pranab Sarkar; Anupam Sarkar; S N Roy; B Talukdar

    2003-03-01

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree–Fock–Roothaan values only, for want of data from other realistic calculations.

  6. Separation of hafnium from zirconium in their tetrachloride solution in molten alkali metal chlorides

    Energy Technology Data Exchange (ETDEWEB)

    Salyulev, A.B.; Kudyakov, V.Ya.; Smirnov, M.V.; Moskalenko, N.I. (AN SSSR, Sverdlovsk. Inst. Ehlektrokhimii)

    1984-08-01

    The coefficient of HfCl/sub 4/ and ZrCl/sub 4/ separation in the process of vapour sublimation from their solutions in molten NaCl, KCl, CsCl, NaCl-KCl and NaCl-CsCl equimolar mixtures is found to vary in the series from approximately 1.10 to approximately 1.22 and practically not to depend on the temperature (in the 600-910 deg) range and concentration (2-25 mol.% ZrCl/sub 4/+HfCl/sub 4/). HfCl/sub 4/ and ZrCl/sub 4/ are shown to form almost perfect solutions with each other, which in their turn form imperfect solutions with molten alkali metal chlorides, with the strength of hafnium complex chloride anions increasing higher than that of zirconium in the series from NaCl to CsCl.

  7. Separation of hafnium from zirconium in their tetrachloride solution in molten alkali metal chlorides

    International Nuclear Information System (INIS)

    The coefficient of HfCl4 and ZrCl4 separation in the process of vapour sublimation from their solutions in molten NaCl, KCl, CsCl, NaCl-KCl and NaCl-CsCl equimolar mixtures is found to vary in the series from approximately 1.10 to approximately 1.22 and practically not to depend on the temperature (in the 600-910 deg) range and concentration (2-25 mol.% ZrCl4+HfCl4). HfCl4 and ZrCl4 are shown to form almost perfect solutions with each other, which in their turn form imperfect solutions with molten alkali metal chlorides, with the strength of hafnium complex chloride anions increasing higher than that of zirconium in the series from NaCl to CsCl

  8. Secondary transformation mechanism of paramagnetic centers in irradiated alkali metal perchlorates

    International Nuclear Information System (INIS)

    The EPR method has been used to study thermal transformations of paramagnetic centres (PC) in X-ray irradiated potassium, rubidium and cesium perchlorates. Experimental data make it possible to suppose that diffusion coefficient of O- ion a rather high and this ion is freely diffused already at 262 K. Colliding with [MeClO4]+ centres it is transformed in a molecule of oxygen. Another part of O- is transformed in stable ozonide-ion at 300 K. About room temperature hole centres dissociate with formation of ClO2 radical. It is supposed that part of electron and hole centres is not stabilized but at 77 K it is transformed in stable radiolysis products. This process most effective proceeds in dislocations and on the surface of microcrystals. The suggested model of thermal transformations of primary PC in irradiated perchlorates of alkali metals explains formation of all the finite ion and paramagnetic radiolysis products

  9. Thermal characterization of an AMTEC recirculating test cell. [Alkali Metal ThermoElectric Converter

    Science.gov (United States)

    Underwood, M. L.; O'Connor, D.; Williams, R. M.; Jeffries-Nakamura, B.; Ryan, M. A.; Bankston, C. P.

    1990-01-01

    An alkali metal thermoelectric converter (AMTEC) recirculating test cell has been operated in order to determine the magnitudes of the primary heat losses of the cell and the value of the emissivity of the condenser surface. The energy balance included radiation losses, conductive losses, and losses due to the flow of sodium into the cell. The radiative heat flux dominated the heat loss mechanism of the cell at open circuit, and the condenser emissivity was calculated to be about 0.1. It is shown that, if this emissivity can be reduced to 0.02, then parasitic losses in an AMTEC recirculating test cell operating near peak power would be less than 40 percent of the heat required by the cell. The condenser emissivity decreases with elapsed time, resulting in improved thermal performance of the cell.

  10. The alkali metal thermoelectric converter /AMTEC/ - A new direct energy conversion technology for aerospace power

    Science.gov (United States)

    Bankston, C. P.; Cole, T.; Jones, R.; Ewell, R.

    1982-01-01

    A thermally regenerative electrochemical device for the direct conversion of heat to electrical energy, the alkali metal thermoelectric converter (AMTEC), is characterized by potential efficiencies on the order of 15-40% and possesses no moving parts, making it a candidate for space power system applications. Device conversion efficiency is projected on the basis of experimental voltage vs current curves exhibiting power densities of 0.7 W/sq cm and measured electrode efficiencies of up to 40%. Preliminary radiative heat transfer measurements presented may be used in an investigation of methods for the reduction of AMTEC parasitic radiation losses. AMTEC assumes heat input and rejection temperatures of 900-1300 K and 400-800 K, respectively. The working fluid is liquid sodium, and the porous electrode employed is of molybdenum.

  11. Structural systematic and crystal chemistry of novel borates with REE, Pb, Sr, and alkali metals

    International Nuclear Information System (INIS)

    Crystal structures of novel borates with REE, Pb, Sr and alkali metals were analyzed using classical fundamental buildings blocks approach. It is demonstrated that hexa-, penta-, tetra-, tri- and diborates subdivisions in systematic are real families of structures with the common peculiarities. According to the symmetrical way and the degree of FBB condensation structural-generic rows exist in every of subdivisions. Mega- or polyborates subdivision is valid for the structures with the different types of simplest FBB. In all new complex borates it is possible to separate FBB of equal or different types which are presented in isolated form or are connected into chains, layers or frameworks, and to find unexpected correlation between structures. The possibility to recognize and to visualize in this approach the polarity or non-polarity of the structural units and correspondingly the polarity or nonpolarity of the structures in the whole is very important for the conclusion on structure-properties relation. (orig.)

  12. Reasons for different solubility of alkali metal chlorides in cadmium nitrate solutions

    International Nuclear Information System (INIS)

    Maximum solubility of MCl salts (M=Li, Na, K, Cs) in solutions of cadmium nitrate and perchlorate of different concentration was measured in detail for studying the reason for different solubility of alkali metal chlorides in aqueous solutions of cadmium nitrate with concentration of 0.9 and 4.1 mol/l. It is shown that in the framework of phenomenological model of the solutions concentrated solutions of salts forming several crystallohydrates can be considered as a system of mixed solvents. In this case, preferable interaction of LiCl and CsCl with the Cd(NO3)2·9H2O type solvent, while NaCl and KCl - with the Cd(NO3)2·4H2O type solvent can be mentioned

  13. Hydrogen generation using silicon nanoparticles and their mixtures with alkali metal hydrides

    Science.gov (United States)

    Patki, Gauri Dilip

    mole of Si. We compare our silicon nanoparticles (˜10nm diameter) with commercial silicon nanopowder (Metal hydrides are also promising hydrogen storage materials. The optimum metal hydride would possess high hydrogen storage density at moderate temperature and pressure, release hydrogen safely and controllably, and be stable in air. Alkali metal hydrides have high hydrogen storage density, but exhibit high uncontrollable reactivity with water. In an attempt to control this explosive nature while maintaining high storage capacity, we mixed our silicon nanoparticles with the hydrides. This has dual benefits: (1) the hydride- water reaction produces the alkali hydroxide needed for base-catalyzed silicon oxidation, and (2) dilution with 10nm coating by, the silicon may temper the reactivity of the hydride, making the process more controllable. Initially, we analyzed hydrolysis of pure alkali metal hydrides and alkaline earth metal hydrides. Lithium hydride has particularly high hydrogen gravimetric density, along with faster reaction kinetics than sodium hydride or magnesium hydride. On analysis of hydrogen production we found higher hydrogen yield from the silicon nanoparticle—metal hydride mixture than from pure hydride hydrolysis. The silicon-hydride mixtures using our 10nm silicon nanoparticles produced high hydrogen yield, exceeding the theoretical yield. Some evidence of slowing of the hydride reaction rate upon addition of silicon nanoparticles was observed.

  14. Experience in the Design and Operation of High-Temperature Alkali Metal Systems

    International Nuclear Information System (INIS)

    Our experience with the alkali metals began in 1942, when it became necessary to manufacture potassium as an intermediate step in producing potassium superoxide and oxygen generator chemicals for use in rebreather safety equipment evaluation. Study of the alkali metals has continued to the present with measurement of the physical properties, high temperature heat transfer properties, followed by the development of liquid metal instruments and the design and reliable manufacture of components. The present operation (up to 1200°F) of two sodium systems to study the instream mechanical properties of materials for long periods of time reveals the satisfactory operation of many components and the trouble to be experienced when operation is attempted with impurities added to the sodium. Cold-trap purification of 1200°F sodium systems is sufficient for low-corrosion operation over a 2-yr period in an AISI, Type 316 stainless-steel system. The adding of new specimens always raises the oxygen level, requiring repurification of the sodium. Some carbon was removed by the cold trap when high carbon-sodium conditions prevailed, but removal is not complete enough for satisfactory operation; therefore great care should be taken in preventing the carbon contamination. Plugging indicators were a good tool for normal operation. Under high carbon conditions the initial break in the plugging indicator curve can be related to the carburization potential of the sodium. Inert gas lines in sodium systems need to be heated above the melting point of sodium to prevent plugging. However, under high oxygen-sodium conditions, solids deposit in the cover gas regions under ambient temperatures above the melting point of sodium. It is observed that the main difficulty incurred in running with high oxygen - sodium systems is the oxide plugging of small lines. In high carbon sodium systems, the failure of valve bellows by carburization causes operational difficulties. Stability of magnetic flow

  15. Ab initio studies of structural, electronic, magnetic and mechanical properties of alkali earth metal silicides

    International Nuclear Information System (INIS)

    Alkali earth metal silicides MSi (M = Mg, Ca, Sr, Ba) are multi-phase compound and exist simultaneously in CrB, CsCl, NaCl or rock salt (RS) and zinc blende (zb) structures. In the CrB and CsCl phases, their behavior is metallic in the non-magnetic (NM) as well as the ferromagnetic (FM) structure. The total spin magnetic moment of these compounds in the zb phase is more than that in the corresponding RS phase; therefore, detailed studies for the zb phase are presented in this paper. This study includes structural, electronic and mechanical properties by using the full potential linear augmented plain wave scheme with local orbitals. Ferromagnetic CaSi, SrSi and BaSi show true half-metallic character. For a better understanding of the half-metallicity in the above-mentioned sp-type compounds, their band structures have been calculated and densities of state plots have been produced. The FM structures are more stable and harder than the corresponding NM structures. The magnetic moment corresponding to equilibrium lattice constants is calculated as 2 µB for FM CaSi, SrSi and BaSi, which are in accordance with the earlier work on the sp-type compounds CaC, SrC and BaC. The FM character changes to the paramagnetic character as the lattice parameter decreases. The general trend is that the values of the elastic constants C11, C12 and C44 increase with increasing hydrostatic pressure

  16. Elucidating the magnetic and superconducting phases in the alkali metal intercalated iron chalcogenides

    Science.gov (United States)

    Wang, Meng; Yi, Ming; Tian, Wei; Bourret-Courchesne, Edith; Birgeneau, Robert J.

    2016-02-01

    The complex interdigitated phases have greatly frustrated attempts to document the basic features of the superconductivity in the alkali metal intercalated iron chalcogenides. Here, using elastic neutron scattering, energy-dispersive x-ray spectroscopy, and resistivity measurements, we elucidate the relations of these phases in RbxFeySe2 -zSz . We find (i) the iron content is crucial in stabilizing the stripe antiferromagnetic (AF) phase with rhombic iron vacancy order (y ≈1.5 ) , the block AF phase with √{5 }×√{5 } iron vacancy order (y ≈1.6 ) , and the iron vacancy-free phase (y ≈2 ) ; and (ii) the iron vacancy-free superconducting phase (z =0 ) evolves into an iron vacancy-free metallic phase with sulfur substitution (z >1.5 ) due to the progressive decrease of the electronic correlation strength. Both the stripe AF phase and the block AF phase are Mott insulators. The iron-rich compounds (y >1.6 ) undergo a first order transition from an iron vacancy disordered phase at high temperatures into the √{5 }×√{5 } iron vacancy ordered phase and the iron vacancy-free phase below Ts. Our data demonstrate that there are miscibility gaps between these three phases. The existence of the miscibility gaps in the iron content is a key to understanding the relationship between these complicated phases.

  17. Study of complex amalgams containing alkali metals by method of broken thermometric titration

    International Nuclear Information System (INIS)

    Complex potassium-cadmium and sodium-cadmium amalgams containing different amounts of the alkali metal nad cadmium have been studied by thermometric titration with mercury. The experiments have been carried out in argon atmosphere at 25 deg C. As evidenced by the titration of sodium-cadmium amalgams, in the range of concentrations studied (Csub(Na)=0.71-2.95, Csub(Cd)=4.38-6.45 g-at/lHg) no solid phase is formed in them. Potassium-cadmium amalgams where the metals content is no higher than their individual solubility in mercury, display, when being mercury-titrated, negative heat effects due to solid phase formation. An estimation is made of the solid phase composition, its solubility in mercury and the heat of dissolution. The solid phase appearing in complex K-Cd amalgams is likely to contain K and Cd in a ratio 1:1 its conventional solubility product is 5.4 g-at/l Hg, and the heat of dissolution in mercury at 25 deg is -21 +-4 kJ/g-at

  18. Potential-modulated intercalation of alkali cations into metal hexacyanoferrate coated electrodes. 1998 annual progress report

    International Nuclear Information System (INIS)

    'This program is studying potential-driven cation intercalation and deintercalation in metal hexacyanoferrate compounds, with the eventual goal of creating materials with high selectivity for cesium separations and long cycle lifetimes. The separation of radiocesium from other benign cations has important implications for the cost of processing a variety of cesium contaminated DOE wasteforms. This report summarizes results after nine months of work. Much of the initial efforts have been directed towards quantitatively characterizing the selectivity of nickel hexacyanoferrate derivatized electrodes for intercalating cesium preferentially over other alkali metal cations. Using energy dispersive xray spectroscopy (ex-situ, but non-destructive) and ICP analysis (ex-situ and destructive), the authors have demonstrated that the nickel hexacyanoferrate lattice has a strong preference for intercalated cesium over sodium. For example, when ions are reversibly loaded into a nickel hexacyanoferrate thin film from a solution containing 0.9999 M Na+ and 0.0001 M Cs+, the film intercalates 40% as much Cs+ as when loaded from pure 1 M Cs+ containing electrolyte (all electrolytes use nitrates as the common anion). The authors have also shown that, contrary to the common assumptions found in the literature, a significant fraction of the thin film is not active initially. A new near infrared laser has been purchased and is being added to the Raman spectroscopy facilities to allow in-situ studies of the intercalation processes.'

  19. Stability of alkali-metal hydrides: effects of n-type doping

    Science.gov (United States)

    Olea Amezcua, Monica Araceli; de La Peña Seaman, Omar; Rivas Silva, Juan Francisco; Heid, Rolf; Bohnen, Klaus-Peter

    Metal hydrides could be considered ideal solid-state hydrogen storage systems, they have light weight and high hydrogen volumetric densities, but the hydrogen desorption process requires excessively high temperatures due to their high stability. Efforts have been performed to improve their dehydrogenation properties, based on the introduction of defects, impurities and doping. We present a systematic study of the n-type (electronic) doping effects on the stability of two alkali-metal hydrides: Na1-xMgxH and Li1-xBexH. These systems have been studied within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the self-consistent version of the virtual crystal approximation to model the doping. The full-phonon dispersions are analyzed for several doping content, paying special attention to the crystal stability. It is found a doping content threshold for each system, where they are close to dynamical instabilities, which are related to charge redistribution in interstitial zones. Applying the quasiharmonic approximation, the vibrational free energy, the linear thermal expansion and heat capacities are obtained for both hydrides systems and are analyzed as a function of the doping content. This work is partially supported by the VIEP-BUAP 2016 and CONACYT-México (No.221807) projects.

  20. Alkali metal pool boiler life tests for a 25 kWe advanced Stirling conversion system

    Science.gov (United States)

    Anderson, W. G.; Rosenfeld, J. H.; Noble, J.

    The overall operating temperature and efficiency of solar-powered Stirling engines can be improved by adding an alkali metal pool boiler heat transport system to supply heat more uniformly to the heater head tubes. One issue with liquid metal pool boilers is unstable boiling. Stable boiling is obtained with an enhanced boiling surface containing nucleation sites that promote continuous boiling. Over longer time periods, it is possible that the boiling behavior of the system will change. An 800-h life test was conducted to verify that pool boiling with the chosen fluid/surface combination remains stable as the system ages. The apparatus uses NaK boiling on a - 100 + 140 stainless steel sintered porous layer, with the addition of a small amount of xenon. Pool boiling remained stable to the end of life test. The pool boiler life test included a total of 82 cold starts, to simulate startup each morning, and 60 warm restarts, to simulate cloud cover transients. The behavior of the cold and warm starts showed no significant changes during the life test. In the experiments, the fluid/surface combination provided stable, high-performance boiling at the operating temperature of 700 C. Based on these experiments, a pool boiler was designed for a full-scale 25-kWe Stirling system.

  1. DETERMINATION OF POTASH ALKALI AND METAL CONTENTS OF ASHES OBTAINED FROM PEELS OF SOME VARIETIES OF NIGERIA GROWN MUSA SPECIES

    Directory of Open Access Journals (Sweden)

    Joshua Olajiire Babayemi

    2010-05-01

    Full Text Available Potash alkali and metal contents of ashes obtained from peels of six varieties of Nigeria Musa species were investigated. The varieties of Musa species – Musa paradisiaca (plantain, Musa ‘Gross Michel’ (Igbo banana, M.sapientum L. (paranta, Musa ‘Wild Banana’ (omini, Musa ‘Red’ (sweet banana, and Musa ‘Fugamo’ (somupeke, were investigated. The moisture, dry matter, ash and alkali contents; concentration of metals in the ashes and in the contents extracted with water from the ashes; and the ratio of potassium to other metals in the ashes and in the corresponding extracts were determined. Moisture contents ranged from 80.9 to 86.7%; dry matter content, 13.3 to 19.1%; ash content, 6.3 to 12.0%; alkali content, 69.0 to 81.9% of ash and 4.7 to 9.6% of dry sample. Samples ranged between 2.60 and 720mg/kg and in the corresponding extracts, BDL to 500.49mg/kg; ratio of concentration of potassium to other metals in the samples, 0.6 to 395; and in the extracts, 0.5 to 313. Gross michel showed the highest concentration of K (750mg/kg while omini banana gave the lowest average value (112.70mg/kg.

  2. Solid State Structures of Alkali Metal Ion Complexes Formed by Low-Molecular-Weight Ligands of Biological Relevance.

    Science.gov (United States)

    Aoki, Katsuyuki; Murayama, Kazutaka; Hu, Ning-Hai

    2016-01-01

    This chapter provides structural data, mainly metal binding sites/modes, observed in crystal structures of alkali metal ion complexes containing low-molecular-weight ligands of biological relevance, mostly obtained from the Cambridge Structural Database (the CSD version 5.35 updated to February 2014). These ligands include (i) amino acids and small peptides, (ii) nucleic acid constituents (excluding quadruplexes and other oligonucleotides), (iii) simple carbohydrates, and (iv) naturally occurring antibiotic ionophores. For some representative complexes of these ligands, some details on the environment of the metal coordination and structural characteristics are described. PMID:26860299

  3. Thermal Decomposition of Anhydrous Alkali Metal Dodecaborates M2B12H12 (M = Li, Na, K)

    OpenAIRE

    Liqing He; Hai-Wen Li; Etsuo Akiba

    2015-01-01

    Metal dodecaborates M2/nB12H12 are regarded as the dehydrogenation intermediates of metal borohydrides M(BH4)n that are expected to be high density hydrogen storage materials. In this work, thermal decomposition processes of anhydrous alkali metal dodecaborates M2B12H12 (M = Li, Na, K) synthesized by sintering of MBH4 (M = Li, Na, K) and B10H14 have been systematically investigated in order to understand its role in the dehydrogenation of M(BH4)n. Thermal decomposition of M2B12H12 indicates m...

  4. Preparation of decarboxylic-functionalized weak cation exchanger and application for simultaneous separation of alkali, alkaline earth and transition metals.

    Science.gov (United States)

    Peng, Yahui; Gan, Yihui; He, Chengxia; Yang, Bingcheng; Guo, Zhimou; Liang, Xinmiao

    2016-06-01

    A novel weak cation exchanger (WCX) with dicarboxyl groups functionalized has been developed by clicking mercaptosuccinic acid onto silica gel. The simple synthesis starts with modification of silica gel with triethoxyvinylsilane, followed by efficient coupling vinyl-bonded silica with mercaptosuccinic acid via a "thiol-ene" click reaction. The obtained WCX demonstrated good separation and high selectivity towards common metals. Simultaneous separation of 10 alkali, alkaline earth and transition metals was achieved within 12min. Ion exchange and complex mechanism dominates the separation process. Its utility was demonstrated for determination of metals in tap water. PMID:27130093

  5. Hartree-Fock ground-state properties for the group 1 alkali metals and the group 11 noble metals

    International Nuclear Information System (INIS)

    In order to use wavefunction-based correlation methods in solids it is necessary to have reliable Hartree-Fock results for the infinite system of interest. Therefore we performed Hartree-Fock calculations for the group 1 alkali metals (Li to Cs) and group 11 noble metals (Cu, Ag and Au). We optimized a basis set of valence-double-ζ quality for the periodic system. For the lighter atoms all-electron basis sets are applied, whereas for the heavier atoms small-core pseudopotentials with the corresponding basis sets were used to deal with the scalar-relativistic effects. We determine the cohesive energy, the lattice constant and the bulk modulus of the systems at the Hartree-Fock level. We use the counterpoise correction for the free atom to minimize the basis set superposition error occurring for finite basis sets. The effects due to the counterpoise correction not only for the cohesive energy but also for the lattice structure and bulk modulus are discussed in detail

  6. Validation of ion chromatography for the determination of transition metal ions along with alkali, alkaline earth metal elements for uranium oxide fuel

    International Nuclear Information System (INIS)

    The present report describes the use of Ion chromatography (IC) methods with spectrophotometric and direct conductivity detection for the determination of transition metal elements and alkali alkaline earth metal ions in UO2 pellets. Transmet analytical column and Metrosep- cation 1-2 column were used for the separation of transition metal elements and alkali and alkaline earth metal elements respectively. Oxalic acid and mixture of pyridine 2,6-dicarboxylic acid (PDCA), Na2SO4 and NaCl were used as mobile phase for the separation of transition metal ions and monitored after post - column reaction with 4,2-pyridylazo resorcinol (PAR) at 520nm spectrophotometrically. In the determination of alkali and alkaline earth metal ions the interference of transition metals are removed by complexing them with PDCA. Mixture of tartaric acid and PDCA employed in the separation of alkali and alkaline earth metal ions and monitored on direct conductivity detector. Mobile phase composition was optimised for the base line separation. Calibration plots of Fe3+, Cu2+, Ni2+, Co2+, Cd2+, Mn2+, Li+, Na+, K+, Mg2+, Ca2+ and Sr2+ were linear over a wide dynamic range with regression coefficient better than 0.999. Detection limit of above ions were between 5-30ppb. To prevent the overloading of the cation exchange column, uranium matrix was removed from UO2 sample by solvent extraction with 30% TBP - TOPO/CCl4. Ten sintered UO2 pellets of same lot were analysed and R.S.D. ±10% was obtained. These methods were validated by analysis of ILCE standards of UO2. (author)

  7. Optical detection of sodium salts of fluoride, acetate and phosphate by a diacylhydrazine ligand by the formation of a colour alkali metal complex

    Indian Academy of Sciences (India)

    Purnandhu Bose; Ranjan Dutta; I Ravikumar; Pradyut Ghosh

    2011-11-01

    A solution of N, N'-diacylhydrazine ligand in organic solvent is potential for colourimetric detection of F−/AcO−/PO$^{3−}_{4}$ via -NH deprotonation, tautomerization and its stabilization as a colour alkali metal complex.

  8. Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions

    OpenAIRE

    Aymar, Mireille; Guérout, Romain; Dulieu, Olivier

    2011-01-01

    The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging ...

  9. Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum. [atomic spectra and electronic structure of alkali metals

    Science.gov (United States)

    Hartmann, S. R.; Happer, W.

    1974-01-01

    The report discusses completed and proposed research in atomic and molecular physics conducted at the Columbia Radiation Laboratory from July 1972 to June 1973. Central topics described include the atomic spectra and electronic structure of alkali metals and helium, molecular microwave spectroscopy, the resonance physics of photon echoes in some solid state systems (including Raman echoes, superradiance, and two photon absorption), and liquid helium superfluidity.

  10. Alkali Metal Ion Complexes with Phosphates, Nucleotides, Amino Acids, and Related Ligands of Biological Relevance. Their Properties in Solution.

    Science.gov (United States)

    Crea, Francesco; De Stefano, Concetta; Foti, Claudia; Lando, Gabriele; Milea, Demetrio; Sammartano, Silvio

    2016-01-01

    Alkali metal ions play very important roles in all biological systems, some of them are essential for life. Their concentration depends on several physiological factors and is very variable. For example, sodium concentrations in human fluids vary from quite low (e.g., 8.2 mmol dm(-3) in mature maternal milk) to high values (0.14 mol dm(-3) in blood plasma). While many data on the concentration of Na(+) and K(+) in various fluids are available, the information on other alkali metal cations is scarce. Since many vital functions depend on the network of interactions occurring in various biofluids, this chapter reviews their complex formation with phosphates, nucleotides, amino acids, and related ligands of biological relevance. Literature data on this topic are quite rare if compared to other cations. Generally, the stability of alkali metal ion complexes of organic and inorganic ligands is rather low (usually log K  Na(+) > K(+) > Rb(+) > Cs(+). For example, for citrate it is: log K ML = 0.88, 0.80, 0.48, 0.38, and 0.13 at 25 °C and infinite dilution. Some considerations are made on the main aspects related to the difficulties in the determination of weak complexes. The importance of the alkali metal ion complexes was also studied in the light of modelling natural fluids and in the use of these cations as probes for different processes. Some empirical relationships are proposed for the dependence of the stability constants of Na(+) complexes on the ligand charge, as well as for correlations among log K values of NaL, KL or LiL species (L = generic ligand). PMID:26860301

  11. Synergistic solvent extraction of crown ether complexes with alkali metal picrates by neutral donor solvents

    Energy Technology Data Exchange (ETDEWEB)

    Takeda, Y.

    1983-09-01

    The solvent extraction of rubidium and cesium picrates has been studied at 25/sup 0/C with mixtures of crown ether and tributyl phosphate (TBP) or trioctylphosphine oxide (TOPO) in benzene, and the adduct-formation constants in the benzene solution have been calculated. The crown ethers used in this work were 12-crown-4 (12C4), 15-crown-5 (15C5), and benzo-15-crown-5 (B15C5). The stoichiometric composition of any extracted complex under the present experimental conditions is alkali metal ion : crown ether : TBP or TOPO : picrate ion = 1 : 1 : 1 : 1. The TOPO complex is more extractable than the corresponding TBP complex. The extractability of the Rb/sup +/ complex is larger than that of the corresponding Cs/sup +/ complex. For both TBP and TOPO, the adduct-formation constant value sequences of Rb/sup +/ and Cs/sup +/ are B15C5 > 12C4 > 15C5 and 12C4 > B15C5 > 15C5, respectively. 2 figures, 1 table.

  12. Interaction of alkali metals with perylene-3,4,9,10- tetracarboxylic-dianhydride thin films

    International Nuclear Information System (INIS)

    n doping of the molecular organic semiconductor perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) is often achieved by use of alkali metals as dopants. This doping process is commonly performed in two steps. In the first the dopant is evaporated onto the surface of the PTCDA film. As it has been believed that the dopant shows an inhomogeneous diffusion profile through the layer with most of the dopant accumulated in the first few layers, a subsequent annealing step has been performed in order to reach a homogeneous distribution of the dopant in the whole layer. In this paper experimental results concerning chemical composition ((angle resolved) X-ray photoemission spectroscopy, secondary-ion-mass spectrometry, Fourier transform infrared spectroscopy), electronic structure (ultraviolet photoemission spectroscopy, inverse photoemission spectroscopy), as well as electrical properties (conductivity, Seebeck coefficient) are shown before and after doping and before and after annealing. These results suggest that the deposited dopant is redistributed and partially removed during the annealing step. A model for the dopant distribution is suggested

  13. Atomic many-body effects and Lamb shifts in alkali metals

    Science.gov (United States)

    Ginges, J. S. M.; Berengut, J. C.

    2016-05-01

    We present a detailed study of the radiative potential method [V. V. Flambaum and J. S. M. Ginges, Phys. Rev. A 72, 052115 (2005), 10.1103/PhysRevA.72.052115], which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms and ions over the range 10 ≤Z ≤120 , where Z is the nuclear charge. Calculations are performed for binding energy shifts to the lowest valence s , p , and d waves over the series of alkali-metal atoms Na to E119. The high accuracy of the radiative potential method is demonstrated by comparison with rigorous QED calculations in frozen atomic potentials, with deviations on the level of 1%. The many-body effects of core relaxation and second- and higher-order perturbation theory on the interaction of the valence electron with the core are calculated. The inclusion of many-body effects tends to increase the size of the shifts, with the enhancement particularly significant for d waves; for K to E119, the self-energy shifts for d waves are only an order of magnitude smaller than the s -wave shifts. It is shown that taking into account many-body effects is essential for an accurate description of the Lamb shift.

  14. Luminescence properties of alkali metal ions sensitized CaFCl:Tb3+ nanophosphors

    Institute of Scientific and Technical Information of China (English)

    林林; 林慧; 王哲哲; 郑标; 谌基兴; 徐森元; 冯卓宏; 郑志强

    2015-01-01

    A series of CaFCl:Tb3+ and CaFCl:Tb3+,A+ (A=Li, Na and K) nanophosphors were synthesized by the one-step sol-gel method, which were reported for the first time. The sample consisted of monodisperse particles, the average size of which was 37 nm. The emissions of Tb3+ ions and oxygen defects OF? were demonstrated in the CaFCl:Tb3+ samples. The former was made up of sev-eral peaks at 488, 545, 587 and 623 nm, ascribed to5D4→7FJ (J=6–3) transitions of Tb3+ ions. The latter was shown as a broad band peaked at about 450 nm. Alkali metal ions A+(A=Li, Na and K) were introduced asthe charge compensators to improve the lumines-cence of samples. The influence of charge compensators on the emissions of Tb3+ ions and oxygen defects OF? was investigated by the measurement of fluorescence spectra and luminescence decay curves. The results indicated that all the charge compensators weakened the defects emission. Furthermore, Li+ ion was the best charge compensator, because it not only reduced the defects emis-sion but also increased the emission intensity of Tb3+ significantly. Our results suggested that this nanophosphor sensitized by the charge compensator might broaden potential applications of rare-earth doped CaFCl.

  15. H- and D- production by backscattering from alkali-metal targets

    International Nuclear Information System (INIS)

    Measurements have been made of the total backscattered D- and H- yields from thick, clean targets of Cs, Rb, K, Na, and Li, bombarded with H+2, H+3, D+2, D+3 with incident energies from 0.15 to 4.0 keV/nucleus. All of the measurements were made at background pressures less than 10-9 Torr, and the alkali-metal targets were evaporated onto a cold substrate (Tapprox.77 K) in situ to assure thick, uncontaminated targets. For each target, the H- and D- yields exhibited maxima (as high as 0.08 per incident proton or deuteron) at incident energies between 0.3 and 1.4 keV/nucleus. For both hydrogen and deuterium incident at any energy, the negative-ion yield decreases in going form Cs to Li in the order given above. Also, a definite isotope effect was observed for every target used, with the H- yield peaking at a lower incident energy than the D- yield and in most cases, the maximum H- yield was higher than the maximum D- yield. Measurements of the D- yield as a function of Cs coverage were also made for D3/sup ts+/ bombarding a Ni substrate. The D- yield maximized at or near the coverage at which the surface work function reached a minimum

  16. Study of Spectral Character of Alkali Metals Using Microwave Plasma Torch Simultaneous Spectrometer

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A microwave plasma torch(MPT) simultaneous spectrometer was used to study the spectral character and the matrix effect on alkali metal ions in solution. The main parameters were optimized. The microwave forward power was 100 W. The argon flow rate that was used to sustain the Ar-MPT included the flow rate of carrier gas and the flow rate of support gas, which were 0.8 and 1.0 L/min, respectively. The HCl concentration in the solution was 0.02 mol/L. The observation height was 9.0 mm. The detection limits of Li, Na, K, Rb, and Cs were 0.0003, 0.0004, 0.009, 0.07 and2.4 mg/L, respectively, and the results obtained by the Ar-MPT were compared with those obtained by argon inductively coupled plasma(Ar-ICP) and argon microwave induced plasma(Ar-MIP). The interference effects of several matrix elements were also studied.

  17. Second virial coefficients and viscosity property of monatomic alkali-metal gases

    International Nuclear Information System (INIS)

    In this work, we have calculated the second virial coefficients B2 of monatomic lithium, sodium, and potassium gases by using the most recent 1Σg+ and 3Σu+ Rydberg-Klein-Rees interatomic potentials. We have also determined the viscosity η and thermal conductivity λ coefficients of the alkali-metal vapors as a function of the temperature T. The results we have found of the collision integrals and of the coefficients η and λ agree quite well with some available experimental data. Besides, we have investigated the variation law with temperature T of the above thermophysical quantities. For temperatures ranging from 100 K to 3,000 K, the results can be reproduced by simple formulas η(T)=ATα and λ(T)=BTα, where for T in Kelvin, η in micropoise, and λ in 10-3 W·m-1·K-1, for lithium Li:A=0.314, B=0.1398, and α=0.863; for sodium Na:A=0.624, B=0.0846, and α=0.827; for potassium K:A=0.400, B=0.0320, and α=0.883. (author)

  18. Properties of alkali metal atoms deposited on a MgO surface: a systematic experimental and theoretical study.

    Science.gov (United States)

    Finazzi, Emanuele; Di Valentin, Cristiana; Pacchioni, Gianfranco; Chiesa, Mario; Giamello, Elio; Gao, Hongjun; Lian, Jichun; Risse, Thomas; Freund, Hans-Joachim

    2008-01-01

    The adsorption of small amounts of alkali metal atoms (Li, Na, K, Rb, and Cs) on the surface of MgO powders and thin films has been studied by means of EPR spectroscopy and DFT calculations. From a comparison of the measured and computed g values and hyperfine coupling constants (hfccs), a tentative assignment of the preferred adsorption sites is proposed. All atoms bind preferentially to surface oxide anions, but the location of these anions differs as a function of the deposition temperature and alkali metal. Lithium forms relatively strong bonds with MgO and can be stabilized at low temperatures on terrace sites. Potassium interacts very weakly with MgO and is stabilized only at specific sites, such as at reverse corners where it can interact simultaneously with three surface oxygen atoms (rubidium and cesium presumably behave in the same way). Sodium forms bonds of intermediate strength and could, in principle, populate more than a single site when deposited at room temperature. In all cases, large deviations of the hfccs from the gas-phase values are observed. These reductions in the hfccs are due to polarization effects and are not connected to ionization of the alkali metal, which would lead to the formation of an adsorbed cation and a trapped electron. In this respect, hydrogen atoms behave completely differently. Under similar conditions, they form (H(+))(e(-)) pairs. The reasons for this different behavior are discussed. PMID:18381711

  19. Nano-baskets of Calix[4]-1,3-crown in Emulsion Membranes for Selective Extraction of Alkali Metal Cations

    Institute of Scientific and Technical Information of China (English)

    Bahram Mokhtari; Kobra Pourabdollah

    2013-01-01

    Nano-assisted inclusion separation of alkali metals from basic solutions was reported by inclu-sion-facilitated emulsion liquid membrane process. The novelty of this study is application of nano-baskets of calixcrown in the selective and efficient separation of alkali metals as both the carrier and the surfactant. For this aim, four derivatives of diacid calix[4]-1,3-crowns-4,5 were synthesized, and their inclusion-extraction parameters were optimized including the calixcrown scaffold (4.4%, by mass) as the carrier/demulsifier, the commercial kero-sene as diluent in membrane, sulphonic acid (0.2 mol·L-1) and ammonium carbonate (0.4 mol·L-1) as the strip and the feed phases, the phase and the treat ratios of 0.8 and 0.3, mixing speed (300 r·min-1), and initial solute concen-tration (100 mg·L-1). The selectivity of membrane over more than ten interfering cations was examined and the re-sults reveled that under the optimized operating condition, the degree of inclusion-extraction of alkali metals was as high as 98%-99%.

  20. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

    OpenAIRE

    Liu, Yuanyue; Merinov, Boris V.; Goddard III, William A.

    2016-01-01

    It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it particularly important to elucidate the origin of this behavior, which is not well understood. In examining this question, we find a quite general phenomenon: among the alkali and alkaline earth metals, Na and Mg generally have the weakest chemical binding to a given substrate, compared with the other elements in the same...

  1. Design and Test of Advanced Thermal Simulators for an Alkali Metal-Cooled Reactor Simulator

    Science.gov (United States)

    Garber, Anne E.; Dickens, Ricky E.

    2011-01-01

    The Early Flight Fission Test Facility (EFF-TF) at NASA Marshall Space Flight Center (MSFC) has as one of its primary missions the development and testing of fission reactor simulators for space applications. A key component in these simulated reactors is the thermal simulator, designed to closely mimic the form and function of a nuclear fuel pin using electric heating. Continuing effort has been made to design simple, robust, inexpensive thermal simulators that closely match the steady-state and transient performance of a nuclear fuel pin. A series of these simulators have been designed, developed, fabricated and tested individually and in a number of simulated reactor systems at the EFF-TF. The purpose of the thermal simulators developed under the Fission Surface Power (FSP) task is to ensure that non-nuclear testing can be performed at sufficiently high fidelity to allow a cost-effective qualification and acceptance strategy to be used. Prototype thermal simulator design is founded on the baseline Fission Surface Power reactor design. Recent efforts have been focused on the design, fabrication and test of a prototype thermal simulator appropriate for use in the Technology Demonstration Unit (TDU). While designing the thermal simulators described in this paper, effort were made to improve the axial power profile matching of the thermal simulators. Simultaneously, a search was conducted for graphite materials with higher resistivities than had been employed in the past. The combination of these two efforts resulted in the creation of thermal simulators with power capacities of 2300-3300 W per unit. Six of these elements were installed in a simulated core and tested in the alkali metal-cooled Fission Surface Power Primary Test Circuit (FSP-PTC) at a variety of liquid metal flow rates and temperatures. This paper documents the design of the thermal simulators, test program, and test results.

  2. Effect of alkali metals on the interaction of O2 and CO with some transition-metal surfaces

    International Nuclear Information System (INIS)

    The interactions of O2 and CO with alkali covered Ni, Ru, and Pt are reviewed with emphasis on the author's own studies. It is shown that the presence of alkalis changes the coadsorbates adsorption rates, heats of adsorption, and dissociative propensity, the strength of the effect depending on the alkali nature and coverage. The differences for the three substrates are interpreted comparing the properties of the clean surface. A detailed analysis of the coadsorbate--modifier interactions suggests that they depend on the adsorption state of the alkali species and the coadsorbate--substrate bond strength. Evidence of the formation of patches of ''surface complexes'' coexisting with the unperturbed surface is given and discussed in terms of strong direct alkali--coadsorbate interactions

  3. Effect of metallic Si addition on polymerization degree of in situ foamed alkali-aluminosilicates

    Czech Academy of Sciences Publication Activity Database

    Medri, V.; Papa, E.; Dědeček, Jiří; Jirglová, Hana; Benito, P.; Vaccari, A.; Landi, E.

    2013-01-01

    Roč. 39, č. 7 (2013), s. 7657-7668. ISSN 0272-8842 Institutional support: RVO:61388955 Keywords : B. porosity * alkali-bonded ceramics * geopolymerization Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.086, year: 2013

  4. Synthesis and properties of alkali metal intercalated fullerene-like MS2 (M=W,Mo) nanoparticles

    International Nuclear Information System (INIS)

    Layered metal disulfides - MoS2 and WS2 in the form of fullerene-like (IF) nanoparticles and in the form of platelets (crystallites of the 2H polytype) have been intercalated by exposure to alkali metal (potassium and sodium) vapor using a two-zone transport method. The composition of the intercalated systems was established using X-ray energy dispersive spectrometer (EDS) and X-ray photoelectron spectroscopy (XPS). X-ray powder diffraction (XRD) analysis and transmission electron microscopy (TEM) of the samples, which were not exposed to the ambient atmosphere, showed that they suffered little change in their lattice parameters. On the other hand, after exposure to ambient atmosphere, substantial increase in the interplanar spacing (3-5 Aa) was observed for the intercalated phases. Insertion of one to two water molecules per intercalated metal atom was suggested as a possible explanation for this large expansion along the c-axis. The modifications in magnetic and transport properties of the intercalated materials were investigated, and are believed to occur via charge transfer from the alkali metal to the conduction band of the host lattice. Restacking of the MS2 layers after prolonged exposure to the atmosphere and recovery of the pristine compound properties were observed as a result of deintercalation of the metal atoms

  5. Hydrogen production coupled to nuclear waste treatment: the safe treatment of alkali metals through a well-demonstrated process

    International Nuclear Information System (INIS)

    In 1992, the United Nations emphasised the urgent need to act against the perpetuation of disparities between and within nations, the worsening of poverty, hunger, ill health and illiteracy and the continuing deterioration of ecosystems on which we depend for our well-being. In this framework, taking into account the preservation of both worldwide energy resources and ecosystems, the use of nuclear energy to produce clean energy carriers, such as hydrogen, is undoubtedly advisable. However, coping fully with the Agenda 21 statements requires defining adequate treatment processes for nuclear wastes. This paper discusses the possible use of a well-demonstrated process to convert radioactively contaminated alkali metals into sodium hydroxide while producing hydrogen. We conclude that a synergy between Chlor-Alkali specialists and nuclear specialists may help find an acceptable solution for radioactively contaminated sodium waste. (author)

  6. Rapid and efficient synthesis of alkali metal-C[sub 60] compounds in liquid ammonia

    Energy Technology Data Exchange (ETDEWEB)

    Buffinger, D.R.; Ziebarth, R.P.; Stenger, V.A.; Recchia, C.; Pennington, C.H. (Ohio State Univ., Columbus, OH (United States))

    1993-10-06

    The reaction of stoichiometric amounts of alkali metals with C[sub 60] in liquid ammonia provides a rapid and quantitative route to M[sub x]C[sub 60] superconductors (M[sub x] = K[sub 3]/, Rb[sub 3]/, CsRb[sub 2], RbCs[sub 2], KRbCs). Annealing of the samples for 24-48 h at 375[degrees]C is required to obtain large superconducting fractions. [sup 13]C and [sup 87]Rb NMR line shapes are reported for Rb[sub 3]C[sub 60]. The [sup 13]C line shapes show the degree of rotational motion of the C[sub 60] ions varies considerably from sample to sample and is dependent on the method of preparation and subsequent heat treatment. A correlation between the degree of rotational motion and the superconducting fraction is noted and attributed to the amount of disorder in the sample. [sup 87]Rb NMR shows three peaks indicating that Rb[sub 3]C[sub 60] actually contains three different cation sites, rather than the two suggested by X-ray powder diffraction data. The third site is occupied by approximately 15% of the Rb ions in Rb[sub 3]C[sub 60] and is shown to be a subset of the tetrahedral sites in the cubic close-packed C[sub 60] lattice. Although the exact nature of the distortion required to produce the third site is unknown, it appears to be unrelated to the orientations of the C[sub 60] ions creating the site. 18 refs., 2 figs.

  7. N-alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.

    Science.gov (United States)

    Perrin, Andrea; Myers, Dominic; Fucke, Katharina; Musa, Osama M; Steed, Jonathan W

    2014-02-28

    This work explores the coordination chemistry of a bis(pyrrolidone) ether ligand. Pyrrolidones are commercially important functional groups because of the high polarity and hence high hydrophilicity and surface affinity. An array of alkali metal ion complexes of a podand bearing two pendant pyrrolidone functionalities, namely 1-{2-[2-(2-oxo-pyrrolid-1-yl)-ethoxy]-ethyl}-pyrrolid-2-one (1) are reported. Reaction of this ligand with sodium hexafluorophosphate gives two discrete species of formulae [Na(1)2]PF6 (3) and [Na3(H2O)2(μ-1)2](PF6)3 (4), and a coordination polymer {[Na3(μ3-1)3(μ2-1)](PF6)3}n (5). The same reaction in methanol gives a 1 : 1 complex, namely [Na2(μ-1)2(MeOH)2](PF6)2 (6). Use of tetraphenyl borate as a less coordinating counter ion gives [Na2(1)2(H2O)4](BPh4)2 (7) and [Na2(1)4](BPh4)2 (8). Two potassium complexes have also been isolated, a monomer [K(1)2]PF6 (9) and a cyclic tetramer [K4(μ4-H2O)2(μ-1)4](PF6)4 (10). The structures illustrate the highly polar nature of the amide carbonyl moiety within bis(pyrrolidone) ethers with longer interactions to the ether oxygen atom. The zinc complex is also reported and {[ZnCl2(μ-1)]}n (11) exhibits bonding only to the carbonyl moieties. The ether oxygen atom is not necessary for Na(+) complexation as exemplified by the structure of the sodium complex of the analogue 1,3-bis(pyrrolid-2-on-1-yl)butane (2). Reaction of compound 1 with lithium salts results in isolation of the protonated ligand. PMID:24336897

  8. Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

    International Nuclear Information System (INIS)

    Graphical abstract: First-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B36N36 clusters. Adsorption of alkali atoms involves a charge transfer process, creating positively-charged alkali atoms and this polarizes the H2 molecules and increases their binding energy. The maximum hydrogen storage capacity of Li doped BN fullerene is 8.9 wt.% in which 60 hydrogen atoms were chemisorbed and 12 H2 were adsorbed in molecular form. - Abstract: First-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B36N36 clusters. The alkali atom adsorption takes place near the six tetragonal bridge sites available on the cage, thereby avoiding the notorious clustering problem. Adsorption of alkali atoms involves a charge transfer process, creating positively charged alkali atoms and this polarizes the H2 molecules thereby, increasing their binding energy. Li atom has been found to adsorb up to three hydrogen molecules with an average binding energy of 0.189 eV. The fully doped Li6B36N36 cluster has been found to hold up to 18 hydrogen molecules with the average binding energy of 0.146 eV. This corresponds to a gravimetric density of hydrogen storage of 3.7 wt.%. Chemisorption on the Li6B36N36 has been found to be an exothermic reaction, in which 60 hydrogen atoms chemisorbed with an average chemisorption energy of -2.13 eV. Thus, the maximum hydrogen storage capacity of Li doped BN fullerene is 8.9 wt.% in which 60 hydrogen atoms were chemisorbed and 12 hydrogen molecules were adsorbed in molecular form.

  9. Plasma assisted measurements of alkali metal concentrations in pressurised combustion processes

    Energy Technology Data Exchange (ETDEWEB)

    Hernberg, R.; Haeyrinen, V. [Tampere Univ. of Technology (Finland)

    1997-10-01

    In this project the continuous alkali measurement method plasma excited alkali resonance line spectroscopy (PEARLS) was developed, tested and demonstrated in pressurised combustion facilities. The PEARLS method has been developed at Tampere University of Technology (TUT). During 1994-1996 the PEARLS method was developed from the laboratory level to an industrial prototype. The alkali measuring instrument has been tested and used for regular measurements in four different pressurised combustion installations ranging up to industrial pilot scale. The installations are: (1) a pressurised entrained flow reactor (PEFR) at VTT Energy in Jyvaeskylae, Finland (2) a pressurised fluidised bed combustion facility, called FRED, at DMT in Essen, Germany. (3) a 10 MW pressurised circulating fluidised bed combustion pilot plant at Foster Wheeler Energia Oy in Karhula, Finland (4) PFBC Research Facility at ABB Carbon in Finspaang, Sweden

  10. Potential Modulated Intercalation of Alkali Cations into Metal Hexacyanoferrate Coated Electrodes

    International Nuclear Information System (INIS)

    Nickel hexacyanoferrate is a polynuclear inorganic ion intercalation material that loads (intercalates) and elutes (deintercalates) alkali cations from its structure when electrochemically reduced and oxidized, respectively. Nickel hexacyanoferrrate (NiHCF) is known to preferentially intercalate cesium over all other alkali cations, thus providing a basis for a separation scheme that can tackle DOE's radiocesium contamination problem. This program studied fundamental issues in alkalization intercalation and deintercalation in nickel hexacyanoferrate compounds, with the goal of (1) quantifying the ion exchange selectivity properties from cation mixtures, (2) enhancing ion exchange capacities, and (3) and understanding the electrochemically-switched ion exchange process (ESIX)

  11. Methane coupling reaction in an oxy-steam stream through an OH radical pathway by using supported alkali metal catalysts

    KAUST Repository

    Liang, Yin

    2014-03-24

    A universal reaction mechanism involved in the oxidative coupling of methane (OCM) is demonstrated under oxy-steam conditions using alkali-metal-based catalysts. Rigorous kinetic measurements indicated a reaction mechanism that is consistent with OH radical formation from a H 2O-O2 reaction followed by C-H activation in CH 4 with an OH radical. Thus, the presence of water enhances both the CH4 conversion rate and the C2 selectivity. This OH radical pathway that is selective for the OCM was observed for the catalyst without Mn, which suggests clearly that Mn is not the essential component in a selective OCM catalyst. The experiments with different catalyst compositions revealed that the OH.-mediated pathway proceeded in the presence of catalysts with different alkali metals (Na, K) and different oxo anions (W, Mo). This difference in catalytic activity for OH radical generation accounts for the different OCM selectivities. As a result, a high C2 yield is achievable by using Na2WO4/SiO2, which catalyzes the OH.-mediated pathway selectively. Make it methane: A universal reaction mechanism involved in the oxidative coupling of methane is demonstrated under oxy-stream conditions by using alkali-metal-based catalysts. Rigorous kinetic measurements indicated a reaction mechanism that is consistent with OH radical formation from an H2O-O2 reaction, followed by C-H activation in CH4 with an OH radical. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Alkali-Metal-Ion-Functionalized Graphene Oxide as a Superior Anode Material for Sodium-Ion Batteries.

    Science.gov (United States)

    Wan, Fang; Li, Yu-Han; Liu, Dai-Huo; Guo, Jin-Zhi; Sun, Hai-Zhu; Zhang, Jing-Ping; Wu, Xing-Long

    2016-06-01

    Although graphene oxide (GO) has large interlayer spacing, it is still inappropriate to use it as an anode for sodium-ion batteries (SIBs) because of the existence of H-bonding between the layers and ultralow electrical conductivity which impedes the Na(+) and e(-) transformation. To solve these issues, chemical, thermal, and electrochemical procedures are traditionally employed to reduce GO nanosheets. However, these strategies are still unscalable, consume high amounts of energy, and are expensive for practical application. Here, for the first time, we describe the superior Na storage of unreduced GO by a simple and scalable alkali-metal-ion (Li(+) , Na(+) , K(+) )-functionalized process. The various alkali metals ions, connecting with the oxygen on GO, have played different effects on morphology, porosity, degree of disorder, and electrical conductivity, which are crucial for Na-storage capabilities. Electrochemical tests demonstrated that sodium-ion-functionalized GO (GNa) has shown outstanding Na-storage performance in terms of excellent rate capability and long-term cycle life (110 mAh g(-1) after 600 cycles at 1 A g(-1) ) owing to its high BET area, appropriate mesopore, high degree of disorder, and improved electrical conductivity. Theoretical calculations were performed using the generalized gradient approximation (GGA) to further study the Na-storage capabilities of functionalized GO. These calculations have indicated that the Na-O bond has the lowest binding energy, which is beneficial to insertion/extraction of the sodium ion, hence the GNa has shown the best Na-storage properties among all comparatives functionalized by other alkali metal ions. PMID:27136376

  13. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    OpenAIRE

    Beterov, I. I.; Mansell, C. W.; Yakshina, E. A.; Ryabtsev, I. I.; Tretyakov, D. B.; Entin, V. M.; MacCormick, C.; Piotrowicz, M. J.; Kowalczyk, A.; S. Bergamini

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transi...

  14. Cooper minima in the transitions from low-excited and Rydberg states of alkali-metal atoms

    CERN Document Server

    Beterov, I I; Yakshina, E A; Ryabtsev, I I; Tretyakov, D B; Entin, V M; MacCormick, C; Piotrowicz, M J; Kowalczyk, A; Bergamini, S

    2012-01-01

    The structure of the Cooper minima in the transition probabilities and photoionization cross-sections for low-excited and Rydberg nS, nP, nD and nF states of alkali-metal atoms has been studied using a Coulomb approximation and a quasiclassical model. The range of applicability of the quasiclassical model has been defined from comparison with available experimental and theoretical data on dipole moments, oscillator strengths, and photoionization cross-sections. A new Cooper minimum for transitions between rubidium Rydberg states has been found.

  15. Crown-Ether Derived Graphene Hybrid Composite for Membrane-Free Potentiometric Sensing of Alkali Metal Ions

    DEFF Research Database (Denmark)

    Olsen, Gunnar; Ulstrup, Jens; Chi, Qijin

    2016-01-01

    surface coverage is achieved by the introduction of a flexible linking molecule. The resulting hybrid composite is highly stable and is capable of detecting potassium ions down to micromolar ranges with a selectivity over other cations (including Ca2+, Li+, Na+, NH4+) at concentrations up to 25 mM. This......We report the design and synthesis of newly functionalized graphene hybrid material that can be used for selective membrane-free potentiometric detection of alkali metal ions, represented by potassium ions. Reduced graphene oxide (RGO) functionalized covalently by 18-crown[6] ether with a dense...

  16. Measuring the spin polarization of alkali-metal atoms using nuclear magnetic resonance frequency shifts of noble gases

    International Nuclear Information System (INIS)

    We report a novel method of measuring the spin polarization of alkali-metal atoms by detecting the NMR frequency shifts of noble gases. We calculated the profile of 87Rb D1 line absorption cross sections. We then measured the absorption profile of the sample cell, from which we calculated the 87Rb number densities at different temperatures. Then we measured the frequency shifts resulted from the spin polarization of the 87Rb atoms and calculated its polarization degrees at different temperatures. The behavior of frequency shifts versus temperature in experiment was consistent with theoretical calculation, which may be used as compensative signal for the NMRG closed-loop control system

  17. Nuclear Wavepacket Dynamics of Alkali Adsorbates on Metal Surfaces Studied by Time-Resolved Second Harmonic Generation

    Directory of Open Access Journals (Sweden)

    Kazuya Watanabe

    2012-01-01

    Full Text Available This paper reviews recent efforts to understand the dynamics of coherent surface vibrations of alkali atoms adsorbed on metal surfaces. Time-resolved second harmonic generation is used for the coherent excitation and detection of the nuclear wavepacket dynamics of the surface modes. The principles of the measurement and the experimental details are described. The main focus is on coverage and excitation photon energy dependences of the coherent phonon dynamics for Na-, K-, and Cs-covered Cu(111. The excitation mechanism of the coherent phonon has been revealed by the ultrafast time-domain technique and theoretical modelings.

  18. Elimination technique for alkali metal ion adducts from an electrospray ionization process using an on-line ion suppressor

    OpenAIRE

    NOZAKI, Kazuyoshi; TARUI, Akira; OSAKA, Issey; Kawasaki, Hideya; ARAKAWA, Ryuichi; 荒川, 隆一

    2010-01-01

    The effects of an on-line ion suppressor device on alkali metal ion adduct formations of the model compound tacrolimus were investigated. The base peak ion in the positive ion ESI-MS spectrum of tacrolimus was a sodium ion adduct, [M+Na]+. On the other hand, an ammonium ion adduct, [M+NH4]+, was the base peak ion in the full-scan mass spectrum of tacrolimus with a cation-exchange suppressor resin, and both [M+Na]+ and [M+K]+ were eliminated. These results indicate that the combination of an o...

  19. Thermophysical properties of alkali metal vapours. Part II - assessment of experimental data on thermal conductivity and viscosity

    OpenAIRE

    Fialho, Paulo; Ramires, Maria de Lurdes V.; Nieto de Castro, Carlos A.; João M. N. A. Fareleira; Mardolcar, Umesh V.

    1994-01-01

    Copyright © 1994 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Article first published online: 8 MAY 2010. An analysis of the available data on the viscosity and thermal conductivity coefficients of the alkali metal vapours is presented. The analysis is based upon theoretical calculations of the properties of the monatomic systems, described in the preceding parts I and I.A of the present paper, and making use of the kinetic theory of a binary gas reacting mixture. A summary of the measur...

  20. Collimated, single-pass atom source from a pulsed alkali metal dispenser for laser-cooling experiments

    International Nuclear Information System (INIS)

    We have developed an improved scheme for loading atoms into a magneto-optical trap (MOT) from a directed rubidium alkali metal dispenser in -10 Torr ultrahigh vacuum conditions. A current-driven dispenser was surrounded with a cold absorbing 'shroud' held at ≤0 deg. C, pumping rubidium atoms not directed into the MOT. This nearly eliminates background atoms and reduces the detrimental rise in pressure normally associated with these devices. The system can be well-described as a current-controlled, rapidly switched, two-temperature thermal beam, and was used to load a MOT with 3x108 atoms

  1. Sensitive determination of the spin polarization of optically pumped alkali-metal atoms using near-resonant light.

    Science.gov (United States)

    Ding, Zhichao; Long, Xingwu; Yuan, Jie; Fan, Zhenfang; Luo, Hui

    2016-01-01

    A new method to measure the spin polarization of optically pumped alkali-metal atoms is demonstrated. Unlike the conventional method using far-detuned probe light, the near-resonant light with two specific frequencies was chosen. Because the Faraday rotation angle of this approach can be two orders of magnitude greater than that with the conventional method, this approach is more sensitive to the spin polarization. Based on the results of the experimental scheme, the spin polarization measurements are found to be in good agreement with the theoretical predictions, thereby demonstrating the feasibility of this approach. PMID:27595707

  2. Third order nonlinear optical properties and optical limiting behavior of alkali metal complexes of p-nitrophenol

    Science.gov (United States)

    Thangaraj, M.; Vinitha, G.; Sabari Girisun, T. C.; Anandan, P.; Ravi, G.

    2015-10-01

    Optical nonlinearity of metal complexes of p-nitrophenolate (M=Li, Na and K) in ethanol is studied by using a continuous wave (cw) diode pumped Nd:YAG laser (532 nm, 50 mW). The predominant mechanism of observed nonlinearity is thermal in origin. The nonlinear refractive index and the nonlinear absorption coefficient of the samples were found to be in the order of 10-8 cm2/W and 10-3 cm/W respectively. Magnitude of third-order optical parameters varies according to the choice of alkali metal chosen for metal complex formation of p-nitrophenolate. The third-order nonlinear susceptibility was found to be in the order of 10-6 esu. The observed saturable absorption and the self-defocusing effect were used to demonstrate the optical limiting action at 532 nm by using the same cw laser beam.

  3. Alkali metal salts of rutin - Synthesis, spectroscopic (FT-IR, FT-Raman, UV-VIS), antioxidant and antimicrobial studies.

    Science.gov (United States)

    Samsonowicz, M; Kamińska, I; Kalinowska, M; Lewandowski, W

    2015-12-01

    In this work several metal salts of rutin with lithium, sodium, potassium, rubidium and cesium were synthesized. Their molecular structures were discussed on the basis of spectroscopic (FT-IR, FT-Raman, UV-VIS) studies. Optimized geometrical structure of rutin was calculated by B3LYP/6-311++G(∗∗) method and sodium salt of rutin were calculated by B3LYP/LanL2DZ method. Metal chelation change the biological properties of ligand therefore the antioxidant (FRAP and DPPH) and antimicrobial activities (toward Escherichia coli, Staphylococcus aureus, Enterococcus faecium, Proteus vulgaris, Pseudomonas aeruginosa, Klebsiella pneumonia, Candida albicans and Saccharomyces cerevisiae) of alkali metal salts were evaluated and compared with the biological properties of rutin. PMID:26184478

  4. Characterization of alkali-metal and alkaline-earth nitrates by vibrational spectroscopy

    Directory of Open Access Journals (Sweden)

    Martínez, S.

    1992-09-01

    Full Text Available Infrared spectra of sodium and potassium alkaline-metal nitrates and magnesium and calcium alkali-earth nitrates in solid phase had been recorded in order to assign the fundamental bands. The influence of the dispersal médium (alkaline halide, employed in the solid sample preparation have been discussed. The quantitative measurements of the band in ten sities at 1387 cm-1 (present in the I.R. spectra of the four nitrates in KBr médium allowed us to determine the Lambert-Beer law slopes for each compound. These values are differents (bearing in mind experimental random errors, so we have could to affirm the nonexistence of solid solution between the nitrate and the alkaline halide médium. The L-B law obtained by us can be used for the Identification differentiation and quantitative analysis of these nitrates in solid phase, even if they are present in a very low concentration.

    Se ha realizado la asignación de los espectros infrarrojo (IR de los nitratos alcalinos, sódico y potásico, y de los alcalinotérreos, magnésico y cálcico, en estado sólido. Se ha visto la influencia del medio dispersante (haluro alcalino, utilizado en la preparación de la muestra sólida. El estudio cuantitativo de la absorbencia de la banda a 1.387 cm-1 (presente en los espectros IR de los cuatro nitratos en medio KBr permite determinar las pendientes de la Ley de Lambert-Beer Se comprueba que dichas pendientes son diferentes lo que conduce a poder afirmar que no se produce disolución sólida entre el KBr y el nitrato alcalino o alcalinotérreo. La determinación de la ley de Lambert-Beer permite la identificación y el análisis cualitativo y cuantitativo por espectroscopia IR de estos nitratos cuando están presentes en bajas concentraciones en muestras sólidas.

  5. Structural study and properties of the alkali metal, nitrosyl, and ammonium hepta- and octafluorouranates(VI)

    International Nuclear Information System (INIS)

    The thermal decomposition of the heptafluorouranates(VI) of the alkali metals is shown to take place in two steps. The first step gives the octafluorouranates(VI) and UF6, and the decomposition rate is noticeable at temperatures above 100, 130, 150, and 2100C for the Na, K, Rb, and Cs salts, respectively. The second step for Na2UF8 yields pure NaF and UF6 above 3000C, whereas the decomposition temperatures for the K, Rb, and Cs salts are above 300, 350, and 4000C, respectively. Depending on the decomposition conditions, F2 and M2UF7(M = K, Rb, Cs) or F2, UF6, and M3UF8 are formed. The heptafluorouranates(VI) of all the cations studied, except for ammonium, were shown to exhibit dimorphism. The parameters of their cubic form were obtained and are as follows: KUF7; a = 5.22 A; RbUF7; a = 5.385 A; CsUF7; a = 5.517 A; NOUF7; a = 5.334 A; NH4UF7; a = 5.393 A; NaUF7(fccub), a = 8.511 A, Z = 4. The x-ray pattern of the low-symmetry form of CsUF7 just below the solid transition temperature (15 +- 10C) was indexed with a tetragonal cell where a = 5.50 A and c = 5.37 A. The x-ray diagrams of the low symmetry form of the other MUF7 salts were not indexed, whereas those of the octafluorouranates were indexed with orthorhombic cells. The vibrational spectra of the hepta- and octafluorouranates were found to be very dependent on the temperature, and for the same temperature on the cation size. Some trends observed in this study, like the thermal decomposition temperatures or the relative symmetries, are thought to arise from the differences in the cation--anion interaction. This interaction is stronger with smaller cations, which results in more distorted anions, less ionic U--F bonds, and paradoxically less stable complexes

  6. Similarities and differences of alkali metal chlorides applied in organic light-emitting diodes

    Energy Technology Data Exchange (ETDEWEB)

    Lue, Zhaoyue [Department of Physics, School of Science, East China University of Science and Technology, Shanghai 200237 (China); Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Deng, Zhenbo [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Hou, Ying [Department of Physics, School of Science, East China University of Science and Technology, Shanghai 200237 (China); Xu, Haisheng, E-mail: hsxu@ecust.edu.cn [Department of Physics, School of Science, East China University of Science and Technology, Shanghai 200237 (China); Kunshan Hisense Electronics, Co., Ltd., Kunshan, Jiangsu 215300 (China)

    2012-12-15

    The similarities and differences of alkali metal chlorides (sodium chloride (NaCl), potassium chloride (KCl), rubidium chloride (RbCl) and cesium chloride (CsCl)) applied in organic light-emitting diodes (OLEDs) are investigated. The behavior is similar for the OLEDs with these four chlorides as electron injection layer (EIL). Their maximum luminance and efficiency at 100 mA/cm{sup 2} are within the ranges of 18 550 {+-} 600 (cd/m{sup 2}) with an error of 3.23% and 4.09 {+-} 0.15 (cd/A) within an error of 3.67%, respectively. The similar performance is due to almost identical electron injection barrier for NaCl, KCl, RbCl and CsCl as EIL. Interestingly, the properties are different for devices with chlorides inserted inside tris (8-hydroxyquinoline) aluminum at the position of 20 nm away from aluminum cathode, labeled as NaCl-, KCl-, RbCl- and CsCl- devices. The relation of luminance is CsCl- > RbCl- = KCl- > NaCl-, where '>' and '=' mean 'better than' and 'the same as', respectively. And the device efficiencies are decreased from CsCl to NaCl. That is, the sort order of the efficiencies is CsCl- > RbCl- > KCl- > NaCl-. The mechanism is explained by tunneling model in terms of various energy gaps estimated by optical electronegativity of NaCl, KCl, RbCl and CsCl. - Highlights: Black-Right-Pointing-Pointer Effects of NaCl, KCl, RbCl and CsCl in organic light-emitting diodes are compared. Black-Right-Pointing-Pointer The similar performance is due to almost identical electron injection barrier. Black-Right-Pointing-Pointer The different behavior of chlorides inside Alq{sub 3} is explained by tunneling model. Black-Right-Pointing-Pointer The different behavior is attributed to various energy gaps of different chlorides. Black-Right-Pointing-Pointer The efficiency of device with chlorides inside Alq{sub 3} is decreased from CsCl to NaCl.

  7. Preparation, characterization and applications of novel iminodiacetic polyurethane foam (IDA-PUF) for determination and removal of some alkali metal ions from water

    International Nuclear Information System (INIS)

    The new type of ion chelating resin (IDA-PUF) has iminodiacetic group that was prepared from polyurethane foam (PUF) by the reaction between primary amine of PUF and monochloro-acetic acid. The IDA-PUF was characterized using infrared spectra, elemental and thermal analysis. The exchange properties and chromatographic behaviour of the new chelating resin were investigated for removal of some alkali metal ions (lithium, sodium and potassium) using batch and column processes. The maximum distribution coefficient (KD) of trace alkali metal ions was in the pH range of 8-10. The kinetics of sorption of the alkali metal ions was found to be fast with average values of half-life of sorption (t1/2) of 4.93 min. The values of ΔG, ΔS and ΔH were -3.86 kJ mol-1, 57.73 J mol-1 K-1 and 14.41 kJ mol-1, respectively, which reflects the spontaneous and endothermic nature of ion exchanger process. The average sorption capacity of IDA-PUF is 4.8 mmol/g for alkali metal ions, enrichment factors ∼40 and the recovery 95-100% were also achieved with average value of RSD% = 1.67. The proposed method has been successfully applied to preconcentrate, determinate and remove the alkali metal ions from different samples of water

  8. Phase behaviour and thermodynamics of poly(1,4-phenylene ether sulphone) and poly(ethylene oxide)/alkali-metal salt complex blends: a thermal analysis study

    International Nuclear Information System (INIS)

    The phase behaviour and thermodynamics of poly(1,4-phenylene ether sulfone) (PES) and poly(ethylene oxide) (PEO)/alkali-metal salt complex blends were investigated by means of differential scanning calorimetry (DSC) and modulated DSC (MDSC). Experimental results show that the blend systems remain miscible after incorporating various alkali-metal salts: CF3SO3Li, CF3SO3Na and CF3SO3K. The cloud point temperature strongly depended on the Li (Na or K)/O ratio in the PES-PEO/alkali-metal salt complex blends. With increasing the Li+ (Na+ or K+)/O ratio, the phase diagram of the PES-PEO/alkali-metal salt complex blends tended to be symmetrical. When Li+/O = 0.02, the lower critical solution temperature (LCST) of the PES-PEO/CF3SO3Li complex blends was located at the 30/70 PES/PEO composition. The mixing enthalpy decreased in the PES-PEO/alkali-metal salt complex blends with increasing Li+ (Na+ or K+)/O ratio. The radius of ion has significant influence on the phase behaviour of PES/PEO blends. MDSC results showed that the change of heat capacity at the temperature of the binodal phase separation is similar to that of a melt transition in semi-crystalline polymers, which confirms the mechanism of binodal phase separation: nucleation and growth

  9. Alkali metal and ammonium chlorides in water and heavy water (binary systems)

    CERN Document Server

    Cohen-Adad, R

    1991-01-01

    This volume surveys the data available in the literature for solid-fluid solubility equilibria plus selected solid-liquid-vapour equilibria, for binary systems containing alkali and ammonium chlorides in water or heavy water. Solubilities covered are lithium chloride, sodium chloride, potassium chloride, rubidium chloride, caesium chloride and ammonium chloride in water and heavy water.

  10. Plasma assisted measurements of alkali metal concentrations in pressurized combustion processes

    Energy Technology Data Exchange (ETDEWEB)

    Hernberg, R.; Haeyrinen, V. [Tampere Univ. of Technology (Finland). Dept. of Physics

    1996-12-01

    The plasma assisted method for continuous measurement of alkali concentrations in product gas flows of pressurized energy processes will be tested and applied at the 1.6 MW PFBC/G facility at Delft University of Technology in the Netherlands. During the reporting period the alkali measuring device has been tested under pressurized conditions at VTT Energy, DMT, Foster-Wheeler Energia and ABB Carbon. Measurements in Delft will be performed during 1996 after installation of the hot gas filter. The original plan for measurements in Delft has been postponed due to schedule delays in Delft. The results are expected to give information about the influence of different process conditions on the generation of alkali vapours, the comparison of different methods for alkali measurement and the specific performance of our system. This will be the first test of the plasma assisted measurement method in a gasification process. The project belongs to the Joule II extension program under contract JOU2-CT93-0431. (author)

  11. Superconductivity and electrical resistivity in alkali metal doped fullerides: Phonon mechanism

    Indian Academy of Sciences (India)

    Dinesh Varshney; A Dube; K K Choudhary; R K Singh

    2005-04-01

    We consider a two-peak model for the phonon density of states to investigate the nature of electron pairing mechanism for superconducting state in fullerides. We first study the intercage interactions between the adjacent C60 cages and expansion of lattice due to the intercalation of alkali atoms based on the spring model to estimate phonon frequencies from the dynamical matrix for the intermolecular alkali-C60 phonons. Electronic parameter as repulsive parameter and the attractive coupling strength are obtained within the random phase approximation. Transition temperature, c, is obtained in a situation when the free electrons in lowest molecular orbital are coupled with alkali-C60 phonons as 5 K, which is much lower as compared to reported c (≈ 20 K). The superconducting pairing is mainly driven by the high frequency intramolecular phonons and their effects enhance it to 22 K. To illustrate the usefulness of the above approach, the carbon isotope exponent and the pressure effect are also estimated. Temperature dependence of electrical resistivity is then analysed within the same model phonon spectrum. It is inferred from the two-peak model for phonon density of states that high frequency intramolecular phonon modes play a major role in pairing mechanism with possibly some contribution from alkali-C60 phonon to describe most of the superconducting and normal state properties of doped fullerides.

  12. Study of complexation between two 1,3-alternate calix[4]crown derivatives and alkali metal ions by electrospray ionization mass spectrometry and density functional theory calculations

    Science.gov (United States)

    Shamsipur, Mojtaba; Allahyari, Leila; Fasihi, Javad; Taherpour, Avat (Arman); Asfari, Zuhair; Valinejad, Azizollah

    2016-03-01

    Complexation of two 1,3-alternate calix[4]crown ligands with alkali metals (K+, Rb+ and Cs+) has been investigated by electrospray ionization mass spectrometry (ESI-MS) and density functional theory calculations. The binding selectivities of the ligands and the binding constants of their complexes in solution have been determined using the obtained mass spectra. Also the percentage of each formed complex species in the mixture of each ligand and alkali metal has been experimentally evaluated. For both calix[4]crown-5 and calix[4]crown-6 ligands the experimental and theoretical selectivity of their alkali metal complexes found to follow the trend K+ > Rb+ > Cs+. The structures of ligands were optimized by DFT-B3LYP/6-31G method and the structures of complexes were obtained by QM-SCF-MO/PM6 method and discussed in the text.

  13. XPS studies and photocurrent applications of alkali-metals-doped ZnO nanoparticles under visible illumination conditions

    Science.gov (United States)

    Saáedi, Abdolhossein; Yousefi, Ramin; Jamali-Sheini, Farid; Zak, Ali Khorsand; Cheraghizade, Mohsen; Mahmoudian, M. R.; Baghchesara, Mohammad Amin; Dezaki, Abbas Shirmardi

    2016-05-01

    The present work is a study about a relationship between X-ray photoelectron spectrometer (XPS) results and photocurrent intensity of alkali-metals-elements doped ZnO nanoparticles, which is carried out under visible illumination conditions. The nanoparticles were synthesized by a simple sol-gel method. Structure and morphology studies of the NPs were carried out by X-ray diffraction analysis (XRD) and transmission electron microscopy (TEM). The effect of doping on the optical band-gap was investigated by using UV-visible spectrometer. The absorption peak of the doped ZnO NPs was red-shifted with respect to that of the undoped ZnO NPs. After that, the photocurrent application of the products was examined under a white light source at 2 V bias. The photocurrent results showed that, the current intensity of the ZnO NPs was increased by doping materials. However, K-doped ZnO NPs showed the highest photocurrent intensity. Finally, a discussion was carried out about the obtained photocurrent results by the O-1s spectra of the XPS of the samples. Our results suggest that the alkali-metals-doped ZnO NPs exhibit considerable promise for highly sensitive visible-light photodetectors.

  14. Structural and electronic engineering of 3DOM WO3 by alkali metal doping for improved NO2 sensing performance.

    Science.gov (United States)

    Wang, Zhihua; Fan, Xiaoxiao; Han, Dongmei; Gu, Fubo

    2016-05-19

    Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and excellent selectivity. More importantly, the response of 3DOM WO3/Li to 500 ppb NO2 was up to 55 at room temperature (25 °C). The especially high response to ppb level NO2 at room temperature (25 °C) in this work has a very important practical significance. The best sensing performance of 3DOM WO3/Li could be ascribed to the most structure defects and the highest carrier mobility. And the possible gas sensing mechanism based on the model of the depletion layer was proposed to demonstrate that both structural and electronic properties are responsible for the NO2 sensing behavior. PMID:27109698

  15. Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid-graphene electrode interfaces.

    Science.gov (United States)

    Ivaništšev, Vladislav; Méndez-Morales, Trinidad; Lynden-Bell, Ruth M; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M; Fedorov, Maxim V

    2016-01-14

    In this work we study mechanisms of solvent-mediated ion interactions with charged surfaces in ionic liquids by molecular dynamics simulations, in an attempt to reveal the main trends that determine ion-electrode interactions in ionic liquids. We compare the interfacial behaviour of Li(+) and K(+) at a charged graphene sheet in a room temperature ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate, and its mixtures with lithium and potassium tetrafluoroborate salts. Our results show that there are dense interfacial solvation structures in these electrolytes that lead to the formation of high free energy barriers for these alkali metal cations between the bulk and direct contact with the negatively charged surface. We show that the stronger solvation of Li(+) in the ionic liquid leads to the formation of significantly higher interfacial free energy barriers for Li(+) than for K(+). The high free energy barriers observed in our simulations can explain the generally high interfacial resistance in electrochemical storage devices that use ionic liquid-based electrolytes. Overcoming these barriers is the rate-limiting step in the interfacial transport of alkali metal ions and, hence, appears to be a major drawback for a generalised application of ionic liquids in electrochemistry. Some plausible strategies for future theoretical and experimental work for tuning them are suggested. PMID:26661060

  16. Oxidation behavior of Cr(III) during thermal treatment of chromium hydroxide in the presence of alkali and alkaline earth metal chlorides.

    Science.gov (United States)

    Mao, Linqiang; Gao, Bingying; Deng, Ning; Liu, Lu; Cui, Hao

    2016-02-01

    The oxidation behavior of Cr(III) during the thermal treatment of chromium hydroxide in the presence of alkali and alkaline earth metal chlorides (NaCl, KCl, MgCl2, and CaCl2) was investigated. The amounts of Cr(III) oxidized at various temperatures and heating times were determined, and the Cr-containing species in the residues were characterized. During the transformation of chromium hydroxide to Cr2O3 at 300 °C approximately 5% of the Cr(III) was oxidized to form intermediate compounds containing Cr(VI) (i.e., CrO3), but these intermediates were reduced to Cr2O3 when the temperature was above 400 °C. Alkali and alkaline earth metals significantly promoted the oxidation of Cr(III) during the thermal drying process. Two pathways were involved in the influences the alkali and alkaline earth metals had on the formation of Cr(VI). In pathway I, the alkali and alkaline earth metals were found to act as electron transfer agents and to interfere with the dehydration process, causing more intermediate Cr(VI)-containing compounds (which were identified as being CrO3 and Cr5O12) to be formed. The reduction of intermediate compounds to Cr2O3 was also found to be hindered in pathway I. In pathway II, the alkali and alkaline earth metals were found to contribute to the oxidation of Cr(III) to form chromates. The results showed that the presence of alkali and alkaline earth metals significantly increases the degree to which Cr(III) is oxidized during the thermal drying of chromium-containing sludge. PMID:26650573

  17. Long-range interactions between the alkali-metal atoms and alkaline earth ions

    CERN Document Server

    Kaur, Jasmeet; Arora, Bindiya; Sahoo, B K

    2014-01-01

    Accurate knowledge of interaction potentials among the alkali atoms and alkaline earth ions is very useful in the studies of cold atom physics. Here we carry out theoretical studies of the long-range interactions among the Li, Na, K, and Rb alkali atoms with the Ca$^+$, Ba$^+$, Sr$^+$, and Ra$^+$ alkaline earth ions systematically which are largely motivated by their importance in a number of applications. These interactions are expressed as a power series in the inverse of the internuclear separation $R$. Both the dispersion and induction components of these interactions are determined accurately from the algebraic coefficients corresponding to each power combination in the series. Ultimately, these coefficients are expressed in terms of the electric multipole polarizabilities of the above mentioned systems which are calculated using the matrix elements obtained from a relativistic coupled-cluster method and core contributions to these quantities from the random phase approximation. We also compare our estim...

  18. Characterization of Alkali Metal Dispensers and Non-Evaporable Getter Pumps in Ultra-High Vacuum Systems for Cold Atomic Sensors

    OpenAIRE

    Scherer, David R.; Fenner, David B.; Hensley, Joel M.

    2012-01-01

    A glass ultrahigh vacuum chamber with rubidium alkali metal dispensers and non-evaporable getter pumps has been developed and used to create a cold atomic sample in a chamber that operates with only passive vacuum pumps. The ion-mass spectrum of evaporated gases from the alkali metal dispenser has been recorded as a function of dispenser current. The efficacy of the non-evaporable getter pumps in promoting and maintaining vacuum has been characterized by observation of the Rb vapor optical ab...

  19. Release and sorption of alkali metals in coal fired combined cycle power systems; Freisetzung und Einbindung von Alkalimetallverbindungen in kohlebefeuerten Kombikraftwerken

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, Michael

    2009-07-01

    Coal fired combined cycle power systems will be a sufficient way to increase the efficiency of coal combustion. However, combined cycle power systems require a reliable hot gas cleanup. Especially alkali metals, such as sodium and potassium, can lead to hot corrosion of the gas turbine blading if they condensate as sulphates. The actual work deals with the release and sorption of alkali metals in coal fired combined cycle power systems. The influence of coal composition, temperature and pressure on the release of alkali species in coal combustion was investigated and the relevant release mechanisms identified. Alumosilicate sorbents have been found that reduce the alkali concentration in the hot flue gas of the Circulating Pressurized Fluidized Bed Combustion 2{sup nd} Generation (CPFBC 2{sup nd} Gen.) at 750 C to values sufficient for use in a gas turbine. Accordingly, alumosilicate sorbents working at 1400 C have been found for the Pressurized Pulverized Coal Combustion (PPCC). The sorption mechanisms have been identified. Thermodynamic calculations were performed to upscale the results of the laboratory experiments to conditions prevailing in power systems. According to these calculations, there is no risk of hot corrosion in both processes. Furthermore, thermodynamic calculations were performed to investigate the behaviour of alkali metals in an IGCC with integrated hot gas cleanup and H{sub 2} membrane for CO{sub 2} sequestration. (orig.)

  20. Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

    Science.gov (United States)

    Bo, Xu; Huan-Sheng, Lu; Bo, Liu; Gang, Liu; Mu-Sheng, Wu; Chuying, Ouyang

    2016-06-01

    The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory. Silicane is staler against the metal adatoms than silicene. Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene. Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed. However, the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate. Combining the adsorption energy with the diffusion energy barriers, it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage. In order to avoid forming a metal cluster, we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane. Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials. Project supported by the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20152ACB21014, 20151BAB202006, and 20142BAB212002) and the Fund from the Jiangxi Provincial Educational Committee, China (Grant No. GJJ14254). Bo Xu is also supported by the Oversea Returned Project from the Ministry of Education, China.

  1. On-sun test results from second-generation and advanced-concepts alkali-metal pool-boiler receivers

    Energy Technology Data Exchange (ETDEWEB)

    Moreno, J.B.; Andraka, C.E.; Moss, T.A.; Cordeiro, P.G.; Dudley, V.E.; Rawlinson, K.S.

    1994-05-01

    Two 75-kW{sub t} alkali-metal pool-boiler solar receivers have been successfully tested at Sandia National Laboratories` National Solar Thermal Test Facility. The first one, Sandia`s `` second-generation pool-boiler receiver,`` was designed to address commercialization issues identified during post-test assessment of Sandia`s first-generation pool-boiler receiver. It was constructed from Haynes alloy 230 and contained the alkali-metal alloy NaK-78. The absorber`s wetted side had a brazed-on powder-metal coating to stabilize boiling. This receiver was evaluated for boiling stability, hot- and warm-restart behavior, and thermal efficiency. Boiling was stable under all conditions. All of the hot restarts were successful. Mild transient hot spots observed during some hot restarts were eliminated by the addition of 1/3 torr of xenon to the vapor space. All of the warm restarts were also successful. The heat-transfer crisis that damaged the first receiver did not recur. Thermal efficiency was 92.3% at 750{degrees}C with 69.6 kW{sub t} solar input. The second receiver tested, Sandia`s ``advanced-concepts receiver,`` was a replica of the first-generation receiver except that the cavities, which were electric-discharge-machined in the absorber for boiling stability, were eliminated. This step was motivated by bench-scale test results that showed that boiling stability improved with increased heated-surface area, tilt of the heated surface from vertical, and added xenon. The bench-scale results suggested that stable boiling might be possible without heated-surface modification in a 75-kW{sub t} receiver. Boiling in the advanced-concepts receiver with 1/3 torr of xenon added has been stable under all conditions, confirming the bench-scale tests.

  2. Equilibrium electrode U(4)-U and redox U(4)-U(3) potentials in molten alkali metal chlorides medium

    International Nuclear Information System (INIS)

    Conditional standard electrode potentials of uranium are determined for diluted solutions of its tetrachloride in alkali metal chloride melts (LiCl, NaCl, NaCl-KCl, KCl, RbCl and CsCl) when using U(4) ion activity coefficient values experimentally found by the tensimetric method. These potentials shift to the electronegative side at the temperature decrease and alkali cation radius increase rsub(Msup(+)) according to the empiric ratio E*U(4)-U= -3.06+6.87x10-4 T-(1.67-10-4T-0.44) 1/rsub(Msup(+)) +-0.01. The temperature dependences of formal conditional redox potentials of the U(4)-U(3) system for above melted chlorides are estimated. The E*U(4)-U(3) value also becomes more electronegative in the series LiCl, NaCl, NaCl-KCl, KCl, RbCl and CsCl. This alternation is satisfactorily described by the empiric expression E*U(4)-U(3)= -1.74+1.74x10-4T-(0.71x10-4T-0.20) 1rsub(Msup(+)) +-0.05. The calculated values Eu*(4)-U(3) are compared with those directly measured for the NaCl-KCl equimolar mixture and 3LiCl-2KCl eutectic mixture. A satisfactory confirmity has been observed

  3. Thermal and optical properties of Nd{sup 3+} doped lead zinc borate glasses—Influence of alkali metal ions

    Energy Technology Data Exchange (ETDEWEB)

    Sasi Kumar, M.V.; Rajesh, D.; Balakrishna, A. [Department of Physics, Sri Venkateswara University, Tirupati 517502 (India); Ratnakaram, Y.C., E-mail: ratnakaramsvu@gmail.com [Department of Physics, Sri Venkateswara University, Tirupati 517502 (India)

    2013-04-15

    In the present investigation a new series of six different Nd{sup 3+} doped alkali and mixed alkali (Li, Na, K, Li–Na, Li–K and Na–K) heavy metal (PbO and ZnO) borate glasses were prepared using the melt quenching technique. The amorphous nature of the glass systems has been identified based on the X-ray diffraction analysis. The glass transition studies were carried out using differential scanning calorimetry (DSC). Optical properties were studied by measuring the optical absorption and near infrared luminescence spectra. The Judd–Ofelt (J–O) theory has been applied to calculate J–O intensity parameters, Ω{sub λ} (λ=2, 4 and 6) and in turn used to estimate radiative properties of certain transitions. Spectroscopic parameters such as transition probabilities (A{sub T}), branching ratios (β), radiative lifetimes (τ{sub R}) and integrated absorption cross-sections (Σ) were calculated using J–O intensity parameters for all transitions. Using emission spectra, experimental branching ratios and stimulated emission cross-sections (σ{sub P}) are obtained for all the observed emission transitions.

  4. Thermal and optical properties of Nd3+ doped lead zinc borate glasses—Influence of alkali metal ions

    Science.gov (United States)

    Sasi Kumar, M. V.; Rajesh, D.; Balakrishna, A.; Ratnakaram, Y. C.

    2013-04-01

    In the present investigation a new series of six different Nd3+ doped alkali and mixed alkali (Li, Na, K, Li-Na, Li-K and Na-K) heavy metal (PbO and ZnO) borate glasses were prepared using the melt quenching technique. The amorphous nature of the glass systems has been identified based on the X-ray diffraction analysis. The glass transition studies were carried out using differential scanning calorimetry (DSC). Optical properties were studied by measuring the optical absorption and near infrared luminescence spectra. The Judd-Ofelt (J-O) theory has been applied to calculate J-O intensity parameters, Ωλ (λ=2, 4 and 6) and in turn used to estimate radiative properties of certain transitions. Spectroscopic parameters such as transition probabilities (AT), branching ratios (β), radiative lifetimes (τR) and integrated absorption cross-sections (Σ) were calculated using J-O intensity parameters for all transitions. Using emission spectra, experimental branching ratios and stimulated emission cross-sections (σP) are obtained for all the observed emission transitions.

  5. Thermal and optical properties of Nd3+ doped lead zinc borate glasses—Influence of alkali metal ions

    International Nuclear Information System (INIS)

    In the present investigation a new series of six different Nd3+ doped alkali and mixed alkali (Li, Na, K, Li–Na, Li–K and Na–K) heavy metal (PbO and ZnO) borate glasses were prepared using the melt quenching technique. The amorphous nature of the glass systems has been identified based on the X-ray diffraction analysis. The glass transition studies were carried out using differential scanning calorimetry (DSC). Optical properties were studied by measuring the optical absorption and near infrared luminescence spectra. The Judd–Ofelt (J–O) theory has been applied to calculate J–O intensity parameters, Ωλ (λ=2, 4 and 6) and in turn used to estimate radiative properties of certain transitions. Spectroscopic parameters such as transition probabilities (AT), branching ratios (β), radiative lifetimes (τR) and integrated absorption cross-sections (Σ) were calculated using J–O intensity parameters for all transitions. Using emission spectra, experimental branching ratios and stimulated emission cross-sections (σP) are obtained for all the observed emission transitions

  6. Hydrothermal synthesis of mixed rare earth-alkali metal or ammonium fluorides

    Institute of Scientific and Technical Information of China (English)

    由芳田; 黄世华; 时秋峰

    2010-01-01

    The recent results on hydrothermal synthesis of mixed rare earth-alkali or ammonium fluorides were presented. The initial ratios of the starting materials, pH value and reaction temperature were the critical factors for obtaining the single-phase product. Four main types of complex rare earth fluorides, AREF4, A2REF5, ARE2F7 and ARE3F10 (A=Na+, K+, Rb+, NH4+), appeared in the primary hydrothermal reactions. The correlation between cation sizes and the formation of mixed rare earth fluorides under mild hydro...

  7. Hydration to the poly(oxyethylene) derivative complexes of alkali metal ions and barium ion in 1,2-dichloroethane

    International Nuclear Information System (INIS)

    A series of poly(oxyethylene) derivatives (POE compound) complexes of alkali metal and barium ions were extracted into 1,2-dichloroethane (1,2-DCE) by forming ion-pairs with picrate ion. Water molecules were coextracted into 1,2-DCE with the ion-pairs. The mean number of water molecules bound to the POE compound, XH2O,S, and its complex, XH2O,comp, in water saturated with 1,2-DCE was determined by means of aquametry. The XH2O,S value increases with the increase in the number of the oxyethylene units (EO unit) of the POE compound. The XH2O,comp value decreases in the order Li+>Na+>K+≅Rb+≅Cs+ in any POE compound systems, and increases with the number of EO units of the POE compounds for a given metal ion. These results are interpreted by the hypothesis that the water molecules bound to the complex are those hydrated to the central metal ion, and the hydrated metal ion is surrounded by the EO chain with a helical conformation in the complex. The large number of water molecules are coordinating to the lithium ion complexes and bring about a serious distortion in the helical structure of the complexes. Because of the ion-pair formation with two picrate ions, the XH2O,comp values of barium ion complexes are smaller than those of potassium ion complexes. (author)

  8. Viscometric and thermodynamic studies of interactions in ternary solutions containing sucrose and aqueous alkali metal halides at 293.15, 303.15 and 313.15 K

    Indian Academy of Sciences (India)

    Reena Gupta; Mukhtar Singh

    2005-05-01

    Viscosities and densities of sucrose in aqueous alkali metal halide solutions of different concentrations in the temperature range 293.15 to 313.15 K have been measured. Partial molar volumes at infinite dilution ($V_{2}^{0}$) of sucrose determined from apparent molar volume ($\\phi_v$) have been utilized to estimate partial molar volumes of transfer ($V^{0}_{2,tr}$) for sucrose from water to alkali metal halide solutions. The viscosity data of alkali metal halides in purely aqueous solutions and in the presence of sucrose at different temperatures (293.15, 303.15 and 313.5 K) have been analysed by the Jones-Dole equation. The nature and magnitude of solute-solvent and solute-solute interactions have been discussed in terms of the values of limiting apparent molar volume ($\\phi^{0}_{v}$), slope ($S_{v}$) and coefficients of the Jones-Dole equation. The structuremaking and structure-breaking capacities of alkali metal halides in pure aqueous solutions and in the presence of sucrose have been ascertained from temperature dependence of $\\phi^{0}_{v}$.

  9. A new route to the syntheses of alkali metal bis(fluorosulfuryl)imides: Crystal structure of LiN(SO2F)2

    Czech Academy of Sciences Publication Activity Database

    Beran, Martin; Příhoda, J.; Žák, Z.; Černík, M.

    2006-01-01

    Roč. 25, č. 6 (2006), s. 1292-1298. ISSN 0277-5387 Institutional research plan: CEZ:AV0Z40310501 Keywords : imido-bis( sulfuric acid ) difluoride * lithium bis(fluorosulfuryl)imide * alkali metal bis(fluorosulfuryl)imides Subject RIV: CA - Inorganic Chemistry Impact factor: 1.843, year: 2006

  10. Structural and electronic engineering of 3DOM WO3 by alkali metal doping for improved NO2 sensing performance

    Science.gov (United States)

    Wang, Zhihua; Fan, Xiaoxiao; Han, Dongmei; Gu, Fubo

    2016-05-01

    Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and excellent selectivity. More importantly, the response of 3DOM WO3/Li to 500 ppb NO2 was up to 55 at room temperature (25 °C). The especially high response to ppb level NO2 at room temperature (25 °C) in this work has a very important practical significance. The best sensing performance of 3DOM WO3/Li could be ascribed to the most structure defects and the highest carrier mobility. And the possible gas sensing mechanism based on the model of the depletion layer was proposed to demonstrate that both structural and electronic properties are responsible for the NO2 sensing behavior.Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and

  11. Heavy main-group iodometallates hybridized by alkali metal via 1,10-Phenanthroline-5,6-dione

    Indian Academy of Sciences (India)

    Mengfan Yin; Gengxing Cai; Peng Wang; Xihui Chao; Jibo Liu; Haohong Li; Zhirong Chen

    2015-09-01

    Alkali metals were introduced into heavy main-group iodometallates to get two new IA/IVAheterometallic frameworks [PbI3K(pdon)(H2O)2] (1) and {[Pb3I9K2(pdon)2(H3O)]·H2O} (2) (pdon=1,10-phenanthroline-5,6-dione), which were obtained as single phases by hydrothermal method at different pH values. Compounds 1 and 2 are three-dimensional heterometallic frameworks constructed from the linkage of pdon ligand between iodometallate chains and potassium oxides/iodide clusters. Specially, these two heterometallic frameworks exhibit broadened absorption bands at 700 and 750 nm compared with those of bulk PbI2 and pdon ligand. The band gap of 2 is wider than that of 1, which is due to the absence of · · · interaction in 2. Their thermal stabilities are also discussed.

  12. A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions

    International Nuclear Information System (INIS)

    Graphical abstract: The structure of a minimum in Ar19K+ cluster. Abstract: In this paper we explore the possibility of using stochastic optimizers, namely simulated annealing (SA) in locating critical points (global minima, local minima and first order saddle points) in Argon noble gas clusters perturbed by alkali metal ions namely sodium and potassium. The atomic interaction potential is the Lennard Jones potential. We also try to see if a continuous transformation in geometry during the search process can lead to a realization of a kind of minimum energy path (MEP) for transformation from one minimum geometry to another through a transition state (first order saddle point). We try our recipe for three sizes of clusters, namely (Ar)16M+, (Ar)19M+ and (Ar)24M+, where M+ is Na+ and K+.

  13. Thermally stimulated luminescence and lattice defects in crystals of alkali metal borate LiB3O5 (LBO)

    International Nuclear Information System (INIS)

    The recombination processes and lattice defects in crystals of alkali metal borate LiB3O5 (LBO) were studied by the means of the thermally stimulated luminescence (TL) and electron spin resonance (ESR) techniques. The glow curves, the spectra of the LBO recombination luminescence, and the angular variations of ESR-spectra of the O- center in three different planes were measured in the temperature range from 80 to 400 K. The luminescence bands were assigned to the electron (Em=4.0 eV) and hole (Em=4.2 eV) recombination processes. The model of the trapped hole center O- was proposed. The processes responsible for the formation of localised electronic excitations in LBO were discussed and compared with those taking place in other wide-gap oxides

  14. Synthesis and X-ray Characterization of Alkali Metal 2-Acyl-1,1,3,3-tetracyanopropenides.

    Science.gov (United States)

    Karpov, Sergey V; Grigor'ev, Arthur A; Kayukov, Yakov S; Karpova, Irina V; Nasakin, Oleg E; Tafeenko, Victor A

    2016-08-01

    A novel route for synthesis of 2-acyl-1,1,3,3-tetracyanopropenides (ATCN) salts in high yields and excellent purities starting from readily available methyl ketones, malononitrile, bromine, and alkali metal acetates is reported. The starting aryl(heteroaryl) methyl ketones were oxidized to the corresponding α-ketoaldehydes by new a DMSO-NaBr-H2SO4 oxidation system in yields up to 90% within a short reaction time of 8-10 min. The subsequent stages of ATCN preparation are realized in aqueous media without use of any toxic solvents, in accordance with principle 5 of "green chemistry". Lithium, sodium, potassium, rubidium, and cesium 2-benzoyl-1,1,3,3-tetracyanopropenides were characterized by X-ray diffraction analysis. These salts show a good potential for synthesis of five- and six-membered heterocycles and may serve as potentially useful ligands in coordination and supramolecular chemistry. PMID:27384963

  15. Purification and characterization of an extracellular, thermo-alkali-stable, metal tolerant laccase from Bacillus tequilensis SN4.

    Directory of Open Access Journals (Sweden)

    Sonica Sondhi

    Full Text Available A novel extracellular thermo-alkali-stable laccase from Bacillus tequilensis SN4 (SN4LAC was purified to homogeneity. The laccase was a monomeric protein of molecular weight 32 KDa. UV-visible spectrum and peptide mass fingerprinting results showed that SN4LAC is a multicopper oxidase. Laccase was active in broad range of phenolic and non-phenolic substrates. Catalytic efficiency (kcat/Km showed that 2, 6-dimethoxyphenol was most efficiently oxidized by the enzyme. The enzyme was inhibited by conventional inhibitors of laccase like sodium azide, cysteine, dithiothreitol and β-mercaptoethanol. SN4LAC was found to be highly thermostable, having temperature optimum at 85°C and could retain more than 80% activity at 70°C for 24 h. The optimum pH of activity for 2, 6-dimethoxyphenol, 2, 2'-azino bis[3-ethylbenzthiazoline-6-sulfonate], syringaldazine and guaiacol was 8.0, 5.5, 6.5 and 8.0 respectively. Enzyme was alkali-stable as it retained more than 75% activity at pH 9.0 for 24 h. Activity of the enzyme was significantly enhanced by Cu2+, Co2+, SDS and CTAB, while it was stable in the presence of halides, most of the other metal ions and surfactants. The extracellular nature and stability of SN4LAC in extreme conditions such as high temperature, pH, heavy metals, halides and detergents makes it a highly suitable candidate for biotechnological and industrial applications.

  16. A series of new phases in the alkali metal-Nb(V)/Ta(V)-Se(IV)/Te(IV)-O systems.

    Science.gov (United States)

    Gu, Qian-Hua; Hu, Chun-Li; Zhang, Jian-Han; Mao, Jiang-Gao

    2011-03-21

    Six new phases in the alkali metal-Nb(V)/Ta(V)-Se(IV)/Te(IV)-O systems have been prepared by solid-state reactions at high-temperatures. Their structures were determined by single-crystal X-ray diffraction studies. AM(3)O(6)(QO(3))(2) (A = K, Rb, M = Nb, Ta, Q = Te; A = K, M = Nb, Q = Se) are isomorphous and their structures feature a 3D network with 1D 4- and 6-MRs tunnels along the a-axis which is composed of 2D layers of corner-sharing MO(6) octahedra bridged by QO(3) groups. The alkali metal ions are located at the above 1D tunnels of 6-MRs. The structure of Cs(3)Nb(9)O(18)(TeO(3))(2)(TeO(4))(2) features a thick Nb-Te-O layer built of corner-sharing NbO(6) octahedra, TeO(3) and TeO(4) groups. The 2D layer of the NbO(6) octahedra with 1D tunnels of 6-MRs along the c-axis are formed by 1D chains of NbO(6) chains along the c-axis and linear Nb(4)O(21) tetramers by corner-sharing. The TeO(3) and TeO(4) groups are grafted on both sides of the niobium-oxide layer via Nb-O-Te or/and Te-O-Te bridges. The caesium(i) ions are located at the above 1D tunnels of 6-MRs. TGA, UV-vis and infrared spectral measurements as well as electronic structure calculations have also been performed. PMID:21293821

  17. Development of operationally stable inverted organic light-emitting diode prepared without using alkali metals (Presentation Recording)

    Science.gov (United States)

    Fukagawa, Hirohiko; Morii, Katsuyuki; Hasegawa, Munehiro; Gouda, Shun; Tsuzuki, Toshimitsu; Shimizu, Takahisa; Yamamoto, Toshihiro

    2015-10-01

    The OLED is one of the key devices for realizing future flexible displays and lightings. One of the biggest challenges left for the OLED fabricated on a flexible substrate is the improvement of its resistance to oxygen and moisture. A high barrier layer [a water vapor transmission rate (WVTR) of about 10-6 g/m2/day] is proposed to be necessary for the encapsulation of conventional OLEDs. Some flexible high barrier layers have recently been demonstrated; however, such high barrier layers require a complex process, which makes flexible OLEDs expensive. If an OLED is prepared without using air-sensitive materials such as alkali metals, no stringent encapsulation is necessary for such an OLED. In this presentation, we will discuss our continuing efforts to develop an inverted OLED (iOLED) prepared without using alkali metals. iOLEDs with a bottom cathode are considered to be effective for realizing air-stable OLEDs since the electron injection layer (EIL) can be prepared by fabrication processes that might damage the organic layers, resulting in the enhanced range of materials suitable for EILs. We have demonstrated that a highly efficient and relatively air-stable iOLED can be realized by employing poly(ethyleneimine) as an EIL. Dark spot formation was not observed after 250 days in the poly(ethyleneimine)-based iOLED encapsulated by a barrier film with a WVTR of 10-4 g/m2/day. In addition, we have demonstrated the fabrication of a highly operational stable iOLED utilizing a newly developed EIL. The iOLED exhibits an expected half-lifetime of over 10,000 h from an initial luminance of 1,000 cd/m2.

  18. Phase behaviour and thermodynamics of poly(1,4-phenylene ether sulphone) and poly(ethylene oxide)/alkali-metal salt complex blends: a thermal analysis study

    Energy Technology Data Exchange (ETDEWEB)

    Jin, J. [Institute of Polymer Technology and Materials Engineering, Loughborough University, Loughborough LE113TU (United Kingdom); Song, M. [Institute of Polymer Technology and Materials Engineering, Loughborough University, Loughborough LE113TU (United Kingdom)]. E-mail: m.song@lboro.ac.uk

    2005-02-01

    The phase behaviour and thermodynamics of poly(1,4-phenylene ether sulfone) (PES) and poly(ethylene oxide) (PEO)/alkali-metal salt complex blends were investigated by means of differential scanning calorimetry (DSC) and modulated DSC (MDSC). Experimental results show that the blend systems remain miscible after incorporating various alkali-metal salts: CF{sub 3}SO{sub 3}Li, CF{sub 3}SO{sub 3}Na and CF{sub 3}SO{sub 3}K. The cloud point temperature strongly depended on the Li (Na or K)/O ratio in the PES-PEO/alkali-metal salt complex blends. With increasing the Li{sup +} (Na{sup +} or K{sup +})/O ratio, the phase diagram of the PES-PEO/alkali-metal salt complex blends tended to be symmetrical. When Li{sup +}/O = 0.02, the lower critical solution temperature (LCST) of the PES-PEO/CF{sub 3}SO{sub 3}Li complex blends was located at the 30/70 PES/PEO composition. The mixing enthalpy decreased in the PES-PEO/alkali-metal salt complex blends with increasing Li{sup +} (Na{sup +} or K{sup +})/O ratio. The radius of ion has significant influence on the phase behaviour of PES/PEO blends. MDSC results showed that the change of heat capacity at the temperature of the binodal phase separation is similar to that of a melt transition in semi-crystalline polymers, which confirms the mechanism of binodal phase separation: nucleation and growth.

  19. Dispersion coefficients for the interactions of the alkali-metal and alkaline-earth-metal ions and inert-gas atoms with a graphene layer

    Science.gov (United States)

    Kaur, Kiranpreet; Arora, Bindiya; Sahoo, B. K.

    2015-09-01

    Largely motivated by a number of applications, the van der Waals dispersion coefficients C3 of the alkali-metal ions Li+,Na+,K+, and Rb+, the alkaline-earth-metal ions Ca+,Sr+,Ba+, and Ra+, and the inert-gas atoms He, Ne, Ar, and Kr with a graphene layer are determined precisely within the framework of the Dirac model. For these calculations, we evaluate the dynamic polarizabilities of the above atomic systems very accurately by evaluating the transition matrix elements employing relativistic many-body methods and using the experimental values of the excitation energies. The dispersion coefficients are given as functions of the separation distance of an atomic system from the graphene layer and the ambiance temperature during the interactions. For easy extraction of these coefficients, we give a logistic fit to the functional forms of the dispersion coefficients in terms of the separation distances at room temperature.

  20. Molecular-orbital theory for the stopping power of atoms in the low velocity regime:the case of helium in alkali metals

    OpenAIRE

    Dorado, Jose J.; Flores, F.

    1993-01-01

    A free-parameter linear-combination-of-atomic-orbitals approach is presented for analyzing the stopping power of slow ions moving in a metal. The method is applied to the case of He moving in alkali metals. Mean stopping powers for He present a good agreement with local-density-approximation calculations. Our results show important variations in the stopping power of channeled atoms with respect to their mean values.

  1. Application of X-ray diffraction technique for determining triclinicity of alkali-feldspar from the rare metal pegmatites of the Pandikimal Area, North Orissa, India

    International Nuclear Information System (INIS)

    The zoned rare metal pegmatites of Archaean age in the Jharsuguda district of north Orissa, eastern India, are well-known for their potentiality for Nb, Ta, and Be minerals. They also contain limited Li, Bi, Th, and U minerals. Because of the economic concentrations of the ore minerals of Nb-Ta and Be, they are being mined for recovering columbite-tantalite and beryl. In this paper, the values of triclinicity of alkali-feldspars, determined by X-ray diffraction, are presented and, based on the same data, the evolutionary history of the rare metal pegmatites is traced. The values of triclinicity range from 0.83 to 0.97 with an average of 0.92. The high values of triclinicity suggest that the investigated alkali-feldspars from the rare metal pegmatites of the Pandikimal area belong to the category of maximum microcline. It would, thus, mean that during the crystallisation of alkali-feldspar, and by implication their host rare metal pegmatites, not only was the rate of cooling slow, the temperature of crystallisation was also falling. Accordingly, it is interpreted that the rare metal pegmatites of the Pandikimal area crystallised slowly under a falling-temperature regime in deep-seated plutonic conditions. The presence of large beryl crystals in the rare metal pegmatites also supports this interpretation. (author)

  2. Enhanced brightness of organic light-emitting diodes based on Mg:Ag cathode using alkali metal chlorides as an electron injection layer

    International Nuclear Information System (INIS)

    Different thicknesses of cesium chloride (CsCl) and various alkali metal chlorides were inserted into organic light-emitting diodes (OLEDs) as electron injection layers (EILs). The basic structure of OLED is indium tin oxide (ITO)/N,N′-diphenyl-N,N′-bis(1-napthyl-phenyl)-1.1′-biphenyl-4.4′-diamine (NPB)/tris-(8-hydroxyquinoline) aluminum (Alq3)/Mg:Ag/Ag. The electroluminescent (EL) performance curves show that both the brightness and efficiency of the OLEDs can be obviously enhanced by using a thin alkali metal chloride layer as an EIL. The electron injection barrier height between the Alq3 layer and Mg:Ag cathode is reduced by inserting a thin alkali metal chloride as an EIL, which results in enhanced electron injection and electron current. Therefore, a better balance of hole and electron currents at the emissive interface is achieved and consequently the brightness and efficiency of OLEDs are improved. - Highlights: ► Alkaline metal chlorides were used as electron injection layers in organic light-emitting diodes based on Mg:Ag cathode. ► Brightness and efficiency of OLEDs with alkaline metal chlorides as electron injection layers were all greatly enhanced. ► The Improved OLED performance was attributed to the possible interfacial chemical reaction. ► Electron-only devices are fabricated to demonstrate the electron injection enhancement.

  3. Enhanced brightness of organic light-emitting diodes based on Mg:Ag cathode using alkali metal chlorides as an electron injection layer

    Energy Technology Data Exchange (ETDEWEB)

    Zou Ye [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Deng Zhenbo, E-mail: zbdeng@bjtu.edu.cn [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China); Xu Denghui [Department of Mathematics and Physics, Beijing Technology and Business University, Beijing 100037 (China); Lue Zhaoyue; Yin Yuehong; Du Hailiang; Chen Zheng; Wang Yongsheng [Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044 (China)

    2012-02-15

    Different thicknesses of cesium chloride (CsCl) and various alkali metal chlorides were inserted into organic light-emitting diodes (OLEDs) as electron injection layers (EILs). The basic structure of OLED is indium tin oxide (ITO)/N,N Prime -diphenyl-N,N Prime -bis(1-napthyl-phenyl)-1.1 Prime -biphenyl-4.4 Prime -diamine (NPB)/tris-(8-hydroxyquinoline) aluminum (Alq{sub 3})/Mg:Ag/Ag. The electroluminescent (EL) performance curves show that both the brightness and efficiency of the OLEDs can be obviously enhanced by using a thin alkali metal chloride layer as an EIL. The electron injection barrier height between the Alq{sub 3} layer and Mg:Ag cathode is reduced by inserting a thin alkali metal chloride as an EIL, which results in enhanced electron injection and electron current. Therefore, a better balance of hole and electron currents at the emissive interface is achieved and consequently the brightness and efficiency of OLEDs are improved. - Highlights: Black-Right-Pointing-Pointer Alkaline metal chlorides were used as electron injection layers in organic light-emitting diodes based on Mg:Ag cathode. Black-Right-Pointing-Pointer Brightness and efficiency of OLEDs with alkaline metal chlorides as electron injection layers were all greatly enhanced. Black-Right-Pointing-Pointer The Improved OLED performance was attributed to the possible interfacial chemical reaction. Black-Right-Pointing-Pointer Electron-only devices are fabricated to demonstrate the electron injection enhancement.

  4. The electronic properties of bare and alkali metal adsorbed two-dimensional GeSi alloy sheet

    Science.gov (United States)

    Qiu, Wenhao; Ye, Han; Yu, Zhongyuan; Liu, Yumin

    2016-09-01

    In this paper, the structural and electronic properties of both bare and alkali metal (AM) atoms adsorbed two-dimensional GeSi alloy sheet (GeSiAS) are investigated by means of first-principles calculations. The band gaps of bare GeSiAS are shown slightly opened at Dirac point with the energy dispersion remain linear due to the spin-orbit coupling effect at all concentrations of Ge atoms. For metal adsorption, AM atoms (including Li, Na and K) prefer to occupy the hexagonal hollow site of GeSiAS and the primary chemical bond between AM adatom and GeSiAS is ionic. The adsorption energy has an increase tendency with the increase of the Ge concentration in supercell. Besides, single-side adsorption of AM atoms introduces band gap at Dirac point, which can be tuned by the Ge concentration and the species of AM atoms. The strong relation between the band gaps and the distribution of Si and Ge atoms inside GeSiAS are also demonstrated. The opened band gaps of AM covered GeSiAS range from 14.8 to 269.1 meV along with the effective masses of electrons ranging from 0.013 to 0.109 me, indicating the high tunability of band gap as well as high mobility of carriers. These results provide a development in two-dimensional alloys and show potential applications in novel micro/nano-electronic devices.

  5. Atomic many-body effects and Lamb shifts in alkali metals

    CERN Document Server

    Ginges, J S M

    2016-01-01

    We present a detailed study of the Flambaum-Ginges radiative potential method which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms, ions, and molecules over the range 10<=Z<=120, where Z is the nuclear charge. Calculations are performed for binding energy shifts to the lowest valence s, p, and d waves over the series of alkali atoms Na to E119. The high accuracy of the radiative potential method is demonstrated by comparison with rigorous QED calculations in frozen atomic potentials, with deviations on the level of 1%. The many-body effects of core relaxation and second- and higher-order perturbation theory on the interaction of the valence electron with the core are calculated. The inclusion of many-body effects tends to increase the size of the shifts, with the enhancement particularly significant for d waves; for K to E119, the self-energy shifts for d waves are only an order of magnitude smaller than the s-wave shifts. It is shown th...

  6. Kinetics and thermodynamics of sorption of alkali metals ions with tin phosphate

    International Nuclear Information System (INIS)

    In order to extract microquantities of potassium from sodium iodide the sorption method with application of tin phosphate as ion exchanger is proposed. The conditions of synthesis of tin phosphate are optimized. Theoretical aspects of sorption process are considered. The kinetics of sorption of alkaline metals with amorphous tin phosphate is studied by means of limited volume method. The activation energies of sorption of alkaline metals ions are defined. Thermodynamic characteristics of process are defined as well.

  7. Release and transformation of alkali metals during co-combustion of coal and sulfur-rich wheat straw

    International Nuclear Information System (INIS)

    Highlights: • Wheat straw rich in sulfur compared to coal was chosen as biomass material. • The behavior of alkali metal species during co-combustion was investigated. • The amount of KCl(g) and NaCl(g) was decreased by adding coal to wheat straw. • Most of fuel K was retained in the bottom ash as K2SO4, KAlSiO4 and KAlSiO6. • The amount of K2SO4 in the bottom ash decreased with temperature increase. - Abstract: Co-combustion of coal and biomass is a low-cost, large-scale, and efficient way to utilize biomass energy, which has a wide range of potential applications. However, biomass, especially herbaceous fuels, contains high levels of volatile K, Na, and Cl, the use of which may result in ash-related operational problems, such as corrosion, fouling, and slagging during thermal utilization. The aim of this study is to investigate the effects of wheat straw and temperature on the release and transformation of alkali metal species during co-combustion of coal and S-rich wheat straw. Results indicate that the amounts of K and Na released during co-combustion could be reduced by the effects of Fe, Ti, S, Si, and Al from blended fuels. At lower wheat straw shares, the release of K decreased due to reactions of KCl with Fe species, and Ti species, forming K2Fe2O4 and K2TiO3. At high wheat straw shares, the release of K could be mainly captured in the form of K2SO4; small amounts of KAlSiO4 were also observed in the bottom ash. When the wheat straw share was 80 wt.%, increasing temperatures enhanced the release of KCl(g) and NaCl(g) at 600–800 °C. By contrast, in the range of 800–1000 °C, the amounts of these gases released exhibited no apparent association with temperature. Compared with the release of K, fuel K was mainly retained in the bottom ash. The K2SO4 content in the bottom ash decreased with increasing temperature in the range of 600–1000 °C, whereas the fraction of K in the form of KAlSiO4 and KAlSiO6 increased with increasing temperature

  8. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

    Science.gov (United States)

    Liu, Yuanyue; Merinov, Boris V.; Goddard, William A., III

    2016-04-01

    It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it particularly important to elucidate the origin of this behavior, which is not well understood. In examining this question, we find a quite general phenomenon: among the alkali and alkaline earth metals, Na and Mg generally have the weakest chemical binding to a given substrate, compared with the other elements in the same column of the periodic table. We demonstrate this with quantum mechanics calculations for a wide range of substrate materials (not limited to C) covering a variety of structures and chemical compositions. The phenomenon arises from the competition between trends in the ionization energy and the ion-substrate coupling, down the columns of the periodic table. Consequently, the cathodic voltage for Na and Mg is expected to be lower than those for other metals in the same column. This generality provides a basis for analyzing the binding of alkali and alkaline earth metal atoms over a broad range of systems.

  9. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals.

    Science.gov (United States)

    Liu, Yuanyue; Merinov, Boris V; Goddard, William A

    2016-04-01

    It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it particularly important to elucidate the origin of this behavior, which is not well understood. In examining this question, we find a quite general phenomenon: among the alkali and alkaline earth metals, Na and Mg generally have the weakest chemical binding to a given substrate, compared with the other elements in the same column of the periodic table. We demonstrate this with quantum mechanics calculations for a wide range of substrate materials (not limited to C) covering a variety of structures and chemical compositions. The phenomenon arises from the competition between trends in the ionization energy and the ion-substrate coupling, down the columns of the periodic table. Consequently, the cathodic voltage for Na and Mg is expected to be lower than those for other metals in the same column. This generality provides a basis for analyzing the binding of alkali and alkaline earth metal atoms over a broad range of systems. PMID:27001855

  10. Optimized random phase approximation for the structure of liquid alkali metals as electron-ion plasmas

    International Nuclear Information System (INIS)

    The purpose of this letter is to stress that the way towards an unconventional optimized-random-phase-approximation (ORPA) approach to the structure of liquid metals is indicated, and in fact already a good first-order solution for such an approach is provided

  11. FP-APW+lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Khachai, H; Haddou, A; Rached, D; Soudini, B [Applied Materials Laboratory (AML), Electronics Department, University of Sidi-bel-Abbes, Sidi-bel-Abbes 22000 (Algeria); Khenata, R; Amrani, B [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, Mascara 29000 (Algeria); Bouhemadou, A [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, Setif 19000 (Algeria); Reshak, Ali H [Institute of Physical Biology, South Bohemia University, Nove Hrady 373 33 (Czech Republic)], E-mail: khenata_rabah@yahoo.fr, E-mail: a_bouhemadou@yahoo.fr

    2009-03-04

    The electronic and optical properties of M{sub 2}S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the {gamma} point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds have a significant ionic character. The complex dielectric functions {epsilon}{sub 2}({omega}) for alkali metal sulfides were calculated for radiation up to 30 eV and the assignment of the critical points to the band structure energy differences at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index are calculated.

  12. Solubility of some phenolic compounds in aqueous alkali metal nitrate solutions from (293.15 to 318.15) K

    International Nuclear Information System (INIS)

    This paper is continuation of the study concerning the solubility-temperature dependence data for some phenolic compounds (PhC), contained in olive mill wastewater (OMWW), in two nitrate salts (KNO3 and NaNO3) aqueous solutions. The solubilities of PhC were determined in the temperature ranging from (293.15 to 318.15) K. It has been observed that the solubility, in aqueous nitrate solutions, increases with increasing temperature. Results showed that alkali metal nitrate has a salting-out effect on the solubility of PhC. The effect of the anion of the electrolyte on the solubility of PhC is observed by comparing these results with values reported in the previous papers for the effect of LiCl, NaCl and KCl. For each cation, the solubilites of the phenolic compounds are higher with nitrate anion than with chloride anion. Results were interpreted in terms of the salt hydration shells and the ability of the solute to form hydrogen-bond with water. The solubility data were accurately correlated by a semi empirical equation. The standard molar Gibbs free energies of transfer of PhC (ΔtrG0) from pure water to aqueous solutions of the nitrate salts have been calculated from the solubility data. The decrease in solubility is correlated to the positive ΔtrG0 value which is mainly of enthalpic origin

  13. Near-infrared luminescence enhancing by introducing alkali metal ions in Sr2CeO4:Yb3+

    International Nuclear Information System (INIS)

    NIR luminescence phosphors Sr2CeO4:Yb3+, M+ (M+=Li+, Na+, K+) were synthesized by conventional solid-state method in the present paper. The prepared phosphors are characterized by XRD and fluorescence spectrometer. Under UV light excitation, the NIR emission intensity of Yb3+:2F5/2→2F7/2 around 1 μm of Sr2CeO4:Yb3+ is strengthened significantly by introducing appropriate alkali metal cations dopants (Li+, Na+, K+) into the crystalline lattice. The relevant mechanisms have been discussed in detail. The peculiar optical properties make Sr2CeO4:Yb3+, M+ (M+=Li+, Na+, K+) promising for potential application in the high efficiency silicon-based solar cells. -- Highlights: • Pure orthorhombic Sr2CeO4:Yb3+, M+ (M+=Li+, Na+, K+) were successfully synthesized. • The structural and photoluminescence of these samples were characterized by XRD and fluorescence spectrometer. • The effect of Li+/Na+/K+ on the properties of samples had been researched and the relevant mechanisms have been discussed in detail. • These NIR materials could have potential application in the high efficiency silicon-based solar cells

  14. Evidence for alkali metal induced intermolecular acetylenic hydrogen atom transfer between hydrogen-bonded alkyne complexes in solid argon

    International Nuclear Information System (INIS)

    Condensation of acetylene, propyne, and 2-butyne/acetylene mixtures with heavy alkali metal atoms (Na, K, Cs) in an argon matrix at 15 K has led to the appearance of infrared absorptions due to ethylene, propylene, and trans-2-butene, respectively. These results stand in sharp contrast with the products obtained with lithium. Isotopic studies have shown that ethylene formation involved three different acetylene molecules and evidenced a difference in the product yield with hydrogen vs. deuterium as well as a preference for trans- vs. cis-C2H2D2 formation, which is discussed and rationalized by differences in the zero point energies for the different mixed deuterium isotopes of the intermediate vinyl radical. This trend is amplified by methyl substitution. Spectroscopic evidence was found in these experiments for cesium acetylide (Cs+C2H-) and a cesium-acetylene π complex, which are involved in the intermolecular acetylenic hydrogen atom transfer process. 26 references, 3 figures, 2 tables

  15. FP-APW+lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

    International Nuclear Information System (INIS)

    The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Γ point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds have a significant ionic character. The complex dielectric functions ε2(ω) for alkali metal sulfides were calculated for radiation up to 30 eV and the assignment of the critical points to the band structure energy differences at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index are calculated.

  16. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    International Nuclear Information System (INIS)

    Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application

  17. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

    Directory of Open Access Journals (Sweden)

    X. D. Li

    2015-05-01

    Full Text Available Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  18. Optical probes for the detection of protons, and alkali and alkaline earth metal cations.

    Science.gov (United States)

    Hamilton, Graham R C; Sahoo, Suban K; Kamila, Sukanta; Singh, Narinder; Kaur, Navneet; Hyland, Barry W; Callan, John F

    2015-07-01

    Luminescent sensors and switches continue to play a key role in shaping our understanding of key biochemical processes, assist in the diagnosis of disease and contribute to the design of new drugs and therapies. Similarly, their contribution to the environment cannot be understated as they offer a portable means to undertake field testing for hazardous chemicals and pollutants such as heavy metals. From a physiological perspective, the Group I and II metal ions are among the most important in the periodic table with blood plasma levels of H(+), Na(+) and Ca(2+) being indicators of several possible disease states. In this review, we examine the progress that has been made in the development of luminescent probes for Group I and Group II ions as well as protons. The potential applications of these probes and the mechanism involved in controlling their luminescent response upon analyte binding will also be discussed. PMID:25742963

  19. Quantum Chemical and FTIR Spectroscopic Studies on the Linkage Isomerism of Carbon Monoxide in Alkali-Metal-Exchanged Zeolites: A Review of Current Research

    Directory of Open Access Journals (Sweden)

    E. Garrone

    2002-07-01

    Full Text Available Abstract: When adsorbed (at a low temperature on alkali-metal-exchanged zeolites, CO forms both M(CO+ and M(OC+ carbonyl species with the extra-framework alkali-metal cation of the zeolite. Both quantum chemical and experimental results show that C-bondend adducts are characterized by a C−O stretching IR band at a frequency higher than that of 2143 cm-1 for free CO, while for O-bonded adducts this IR band appears below 2143 cm-1. The cation-CO interaction energy is higher for M(CO+ than for M(OC+ carbonyls, although the corresponding difference decreases substantially when going from Li+ to Cs+. By means of variable-temperature FTIR spectroscopy, this energy difference was determined for several alkali-metal cations, and the existence of a thermal equilibrium between M(CO+ and M(OC+ species was established. The current state of research in this field is reviewed here, with a view to gain more insight into the thermal isomerization process.

  20. Synthesis and luminescence of high-brightness Gd2O2SO4:Tb3+ nanopieces and the enhanced luminescence by alkali metal ions co-doping

    International Nuclear Information System (INIS)

    Gd2O2SO4:Tb3+ nanopieces were synthesized by a combined approach of electrospinning and calcination at 1000 °C in mixed gas of sulfur dioxide and air. The nanopieces excited by a 230 nm light showed excellent green luminescence with the strongest emission peak at 545 nm due to the 5D4→7F5 transition of Tb3+. Interestingly, the intensity of emission peak at 545 nm of Gd2O2SO4:Tb3+ nanopieces exhibited about two times stronger than that of the bulk Gd2O2SO4:Tb3+ at the same doping concentrations of Tb3+. Besides, the effects of alkali metal ions doping on the luminescence of the nanopieces have been examined. The emission intensities were further enhanced by alkali metal ions doping, especially for Gd2O2SO4:Tb3+/Li+. The optimal doping concentration of Li+ was 7%. -- Highlights: •Gd2O2SO4:Tb3+ nanopieces were prepared via electrospinning followed by calcination. •A comparison between the nanopieces and the bulk was conducted. •The effects of alkali metal ions on the luminescence of nanopieces are examined. •The content of co-dopant in nanopieces is optimized. •The potential applications of the nanopieces and the facile method are suggested

  1. Magnetometry with millimeter-scale anti-relaxation-coated alkali-metal vapor cells

    CERN Document Server

    Balabas, M V; Kitching, J; Schwindt, P D D; Stalnaker, J E

    2005-01-01

    Dynamic nonlinear magneto-optical-rotation signals with frequency- and amplitude-modulated laser light have been observed and investigated with a spherical glass cell of 3-mm diameter containing Cs metal with inner walls coated with paraffin. Intrinsic Zeeman relaxation rates of $\\gamma/(2\\pi)\\approx 20 $Hz and lower have been observed. Favorable prospects of using millimeter-scale coated cells in portable magnetometers and secondary frequency references are discussed.

  2. X-ray and neutron diffraction studies of some liquid alkali metals and alloys

    International Nuclear Information System (INIS)

    Experimental techniques and correction procedures have been searched for, which allow a reliable and accurate determination of the structure factors of simple liquid metals, particularly in the small-angle region. A study of binary alloys was carried out and showed that clustering of like atoms (a tendency to phase separation) occurs, indicating special structural aspects. The densities of Na-K, Na-Cs, K-Rb alloys were also measured. (C.F.)

  3. Construction of thermionic alkali-ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Ul Haq, F.

    1986-04-01

    A simple technique is described by which singly charged alkali ions of K, Na, Li, Rb and Cs are produced by heating ultra-pure chemical salts of different alkali metals on tungsten filaments without employing a temperature measuring device. The character of alkali-ion currents at different heating powers and the remarkably constant ion emission current for prolonged periods are discussed.

  4. Electrolytic method to make alkali alcoholates using ion conducting alkali electrolyte/separator

    Science.gov (United States)

    Joshi, Ashok V.; Balagopal, Shekar; Pendelton, Justin

    2011-12-13

    Alkali alcoholates, also called alkali alkoxides, are produced from alkali metal salt solutions and alcohol using a three-compartment electrolytic cell. The electrolytic cell includes an anolyte compartment configured with an anode, a buffer compartment, and a catholyte compartment configured with a cathode. An alkali ion conducting solid electrolyte configured to selectively transport alkali ions is positioned between the anolyte compartment and the buffer compartment. An alkali ion permeable separator is positioned between the buffer compartment and the catholyte compartment. The catholyte solution may include an alkali alcoholate and alcohol. The anolyte solution may include at least one alkali salt. The buffer compartment solution may include a soluble alkali salt and an alkali alcoholate in alcohol.

  5. Dipole Polarizability of Alkali-Metal (Na, K, Rb) - Alkaline-Earth-Metal (Ca,Sr) Polar molecules - Prospects of Alignment

    CERN Document Server

    Gopakumar, Geetha; Hada, Masahiko; Kajita, Masatoshi

    2014-01-01

    Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\\Sigma}+ ground state at the coupled-cluster singles and doubles with partial triples (CCSD(T)) level of electron correlation. Calculated spectroscopic constants for the isotopes (23Na, 39K, 85Rb) - (40Ca, 88Sr) are compared with available theoretical and experimental results. The variation of the permanent dipole moment (PDM), average dipole polarizability, and polarizability anisotropy with internuclear distance is determined using finite-field perturbation theory at the CCSD(T) level. Owing to moderate PDM (KCa: 1.67 D, RbCa: 1.75 D, KSr: 1.27 D, RbSr: 1.41 D) and large polarizability anisotropy (KCa: 566 a.u., RbCa: 604 a.u., KSr: 574 a.u., RbSr: 615 a.u.), KCa, RbCa, KSr, and RbSr are potential candidates for alignment and orientation in combined intense laser and external static electric fields.

  6. Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules

    CERN Document Server

    Tomza, Michał

    2014-01-01

    The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the europium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs), europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), and europium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation for the high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the small-core energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large internuclear distances $C_6$ are also reported. The EuK, EuRb, and EuCs molecules are examples of species poss...

  7. Alkali metal – yttrium borohydrides: The link between coordination of small and large rare-earth

    International Nuclear Information System (INIS)

    The system Li–A–Y–BH4 (A=K, Rb, Cs) is found to contain five new compounds and four further ones known from previous work on the homoleptic borohydrides. Crystal structures have been solved and refined from synchrotron X-ray powder diffraction, thermal stability of new compounds have been investigated and ionic conductivity measured for selected samples. Significant coordination flexibility for Y3+ is revealed, which allows the formation of both octahedral frameworks and tetrahedral complex anions with the tetrahydroborate anion BH4 both as a linker and terminal ligand. Bi- and trimetallic cubic double-perovskites c-A3Y(BH4)6 or c-A2LiY(BH4)6 (A=Rb, Cs) form in all the investigated systems, with the exception of the Li–K–Y system. The compounds with the stoichiometry AY(BH4)4 crystallize in all investigated systems with a great variety of structure types which find their analog amongst metal oxides. In-situ formation of a new borohydride – closo-borane is observed during decomposition of all double perovskites. - Graphical abstract: The system Li–A–Y–BH4 (A=K, Rb, Cs) is found to contain five novel compounds and four further ones previously reported. Significant coordination flexibility of Y3+ is revealed, which can be employed to form both octahedral frameworks and tetrahedral complex anions, very different structural topologies. Versatility is also manifested in three different simultaneously occurring coordination modes of borohydrides for one metal cation, as proposed by DFT optimization of the monoclinic KY(BH4)4 structural model observed by powder diffraction. - Highlights: • The system Li-A-Y-BH4 (A=K, Rb, Cs) contains nine compounds in total. • Y3+ forms octahedral frameworks and tetrahedral complex anions. • Bi- and trimetallic double-perovskites crystallize in most systems. • Various AY(BH4)4 crystallize with structure types analogous to metal oxides. • Double-perovskites decompose and form a novel borohydride-closo-borane

  8. Alkali metal – yttrium borohydrides: The link between coordination of small and large rare-earth

    Energy Technology Data Exchange (ETDEWEB)

    Sadikin, Yolanda [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland); Stare, Katarina [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland); Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerjeva 5, SI-1000 Ljubljana (Slovenia); Schouwink, Pascal [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland); Brix Ley, Morten; Jensen, Torben R. [Center for Materials Crystallography (CMC), Interdisciplinary Nanoscience Center (iNANO), and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Århus C (Denmark); Meden, Anton [Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerjeva 5, SI-1000 Ljubljana (Slovenia); Černý, Radovan, E-mail: radovan.cerny@unige.ch [Department of Quantum Matter Physics, Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva (Switzerland)

    2015-05-15

    The system Li–A–Y–BH{sub 4} (A=K, Rb, Cs) is found to contain five new compounds and four further ones known from previous work on the homoleptic borohydrides. Crystal structures have been solved and refined from synchrotron X-ray powder diffraction, thermal stability of new compounds have been investigated and ionic conductivity measured for selected samples. Significant coordination flexibility for Y{sup 3+} is revealed, which allows the formation of both octahedral frameworks and tetrahedral complex anions with the tetrahydroborate anion BH{sub 4} both as a linker and terminal ligand. Bi- and trimetallic cubic double-perovskites c-A{sub 3}Y(BH{sub 4}){sub 6} or c-A{sub 2}LiY(BH{sub 4}){sub 6} (A=Rb, Cs) form in all the investigated systems, with the exception of the Li–K–Y system. The compounds with the stoichiometry AY(BH{sub 4}){sub 4} crystallize in all investigated systems with a great variety of structure types which find their analog amongst metal oxides. In-situ formation of a new borohydride – closo-borane is observed during decomposition of all double perovskites. - Graphical abstract: The system Li–A–Y–BH{sub 4} (A=K, Rb, Cs) is found to contain five novel compounds and four further ones previously reported. Significant coordination flexibility of Y{sup 3+} is revealed, which can be employed to form both octahedral frameworks and tetrahedral complex anions, very different structural topologies. Versatility is also manifested in three different simultaneously occurring coordination modes of borohydrides for one metal cation, as proposed by DFT optimization of the monoclinic KY(BH{sub 4}){sub 4} structural model observed by powder diffraction. - Highlights: • The system Li-A-Y-BH{sub 4} (A=K, Rb, Cs) contains nine compounds in total. • Y{sup 3+} forms octahedral frameworks and tetrahedral complex anions. • Bi- and trimetallic double-perovskites crystallize in most systems. • Various AY(BH{sub 4}){sub 4} crystallize with

  9. Vanadium oxide based cpd. useful as a cathode active material - is used in lithium or alkali metal batteries to prolong life cycles

    DEFF Research Database (Denmark)

    1997-01-01

    A mixt. of metallic iron particles and vanadium pentoxide contg. V in its pentavalent state in a liq. is reacted to convert at least some of the pentavalent V to its tetravalent state and form a gel. The liq. phase is then sepd. from the oxide based gel to obtain a solid material(I) comprising Fe......, V and oxygen where at least some of the V is in the tetravalent state. USE-(I) is a cathode active material in electric current producing storage cells. ADVANTAGE-Use of (I) in Li or alkali metal batteries gives prolonged life cycles.Storage cells using (I) have improved capacity during charge and...

  10. Electronic structure of alkali metal hydrides on data of cluster calculations by LCAO MO SCF CNDO

    International Nuclear Information System (INIS)

    The results of quantum-chemical study in where by M = Li, Na, K, Rb and Cs, are presented. The calculation expresses the expected electron density distributions in hydrides on the hydrogen and metal atoms as well as the energy characteristics: M-H, M-M and compounds binding energies. The latter ones qualitatively correlate with the binding energies of LiH-CsH compounds. The calculated values for the Fermi energy and the width of the forbidden zone at the Fermi level make it possible to suppose that the ideally formed lithium hydride crystal will be characterized by the highest electrical resistance. It is established that quantum-chemical characteristics of the MH hydrides structure change nonmonotonously by transfer from Li to Cs

  11. Explorations of New SHG Materials in the Alkali-Metal-Nb(5+)-Selenite System.

    Science.gov (United States)

    Cao, Xue-Li; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao

    2015-11-16

    Standard high-temperature solid-state reactions of NaCl, Nb2O5, and SeO2 resulted in two new sodium selenites containing a second-order Jahn-Teller (SOJT) distorted Nb(5+) cation, namely, Na2Nb4O7(SeO3)4 (P1̅; 1) and NaNbO(SeO3)2 (Cmc21; 2). Compound 1 exhibits an unusual 3D [Nb4O7(SeO3)4](2-) anionic network composed of 2D [Nb4O11(SeO3)2](6-) layers which are further bridged by additional SeO3(2-) anions via corner sharing; the 2D [Nb4O11(SeO3)2](6-) layer is formed by unusual quadruple [Nb4O17](14-) niobium oxide chains of corner-sharing NbO6 octahedra being further interconnected by selenite anions via Nb-O-Se bridges. The polar compound 2 features a 1D [NbO(SeO3)2](-) anionic chain in which two neighboring Nb(5+) cations are bridged by one oxo and two selenite anions. The alignments of the polarizations from the NbO6 octahedra in 2 led to a strong SHG response of ∼7.8 × KDP (∼360 × α-SiO2), which is the largest among all phases found in metal-Nb(5+)-Se(4+)/metal-Nb(5+)-Te(4+)-O systems. Furthermore, the material is also type I phase matchable. The above experimental results are consistent with those based on DFT theoretical calculations. Thermal stabilities and optical properties for both compounds are also reported. PMID:26513233

  12. Solubility of alkali metal halides in the ionic liquid [C4C1im][OTf].

    Science.gov (United States)

    Kuzmina, O; Bordes, E; Schmauck, J; Hunt, P A; Hallett, J P; Welton, T

    2016-06-28

    The solubilities of the metal halides LiF, LiCl, LiBr, LiI, NaF, NaCl, NaBr, NaI, KF, KCl, KBr, KI, RbCl, CsCl, CsI, were measured at temperatures ranging from 298.15 to 378.15 K in the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([C4C1im][OTf]). Li(+), Na(+) and K(+) salts with anions matching the ionic liquid have also been investigated to determine how well these cations dissolve in [C4C1im][OTf]. This study compares the influence of metal cation and halide anion on the solubility of salts within this ionic liquid. The highest solubility found was for iodide salts, and the lowest solubility for the three fluoride salts. There is no outstanding difference in the solubility of salts with matching anions in comparison to halide salts. The experimental data were correlated employing several phase equilibria models, including ideal mixtures, van't Hoff, the λh (Buchowski) equation, the modified Apelblat equation, and the non-random two-liquid model (NRTL). It was found that the van't Hoff model gave the best correlation results. On the basis of the experimental data the thermodynamic dissolution parameters (ΔH, ΔS, and ΔG) were determined for the studied systems together with computed gas phase metathesis parameters. Dissolution depends on the energy difference between enthalpies of fusion and dissolution of the solute salt. This demonstrates that overcoming the lattice energy of the solid matrix is the key to the solubility of inorganic salts in ionic liquids. PMID:27264676

  13. Complex formation during dissolution of metal oxides in molten alkali carbonates

    DEFF Research Database (Denmark)

    Li, Qingfeng; Borup, Flemming; Petrushina, Irina;

    1999-01-01

    as the partial pressure of carbon dioxide varies. By combination of solubility and electromotive force measurements, a model is constructed assuming the dissolution involves complex formation. The possible species for lead are proposed to be [Pb(CO3)(2)](-2) and/or [Pb(CO3)(3)](-4). A similar complex......Dissolution of metal oxides in molten carbonates relates directly to the stability of materials for electrodes and construction of molten carbonate fuel cells. In the present work the solubilities of PbO, NiO, Fe2O3,and Bi2O3 in molten Li/K carbonates have been measured at 650 degrees C under...... carbon dioxide atmosphere. It is found that the solubilities of NiO and PbO decrease while those of Fe2O3 and Bi2O3 remain approximately constant as the lithium mole fraction increases from 0.43 to 0.62 in the melt. At a fixed composition of the melt, NiO and PbO display both acidic and basic dissolution...

  14. Estimation of alkali metal mole percent and weight of calcined solids for ICPP calcine

    International Nuclear Information System (INIS)

    An updated method is given for estimation of the weight of calcined solids and volume reduction factor for calcine, and mole percent sodium plus potassium in calcine produced from radioactive waste in a fluidized-bed calciner at the Idaho Chemical Processing Plant (ICPP). It incorporates new information on a calcine chemistry from a study by K. N. Brewer and G. F. Kessinger in which they determined the compounds formed during calcination by both high temperature thermodynamic equilibrium calculations and by analyses of pilot-plant calcines. An explanation of the assumptions made in the calculations, along with several example calculations and comparisons with the previous calculation methods are included. This method allows calculation of the heat generation rate and sodium content of the calcine, which are used to determine the suitability of the calcine for storage in the ICPP bin sets. Although this method accurately predicts the weight of calcine and mole percent Na + K for its intended purpose, the compounds predicted should only be used as a first approximation for other purposes since the calculation does not incorporate all of the compounds, such as mixed-metal oxides, which may form during calcination

  15. An experimental study of charge exchange process in the energy range 1-30 keV during the passage of alkali metal ions and atoms through cesium and potassium vapour

    International Nuclear Information System (INIS)

    An experimental study is presented of the charge exchange processes in the energy range of about 1-30 keV during the passage of positive alkali ions and alkali atoms through potassium and cesium vapour. The experimental set-up designed for this experiment includes a thermionic source for positive alkali ions with an acceleration stage, a first charge exchange cell to produce fast alkali atoms, a second charge exchange cell with a surface ionisation detector to determine the alkali metal vapor target thickness and a detection system with electrostatic bending of the charged secondary species. The maximum negative ion yield has been determined for the collision systems Li+ + K, Na+ + K, K+ + K, and Rb+ + K, and for another eleven systems the charge transfer cross-sections have been measured too. (orig./GG)

  16. Soil sampling and analysis plan for the 3718-F Alkali Metal Treatment and Storage Facility closure activities

    International Nuclear Information System (INIS)

    Amendment V.13.B.b to the approved closure plan (DOE-RL 1995a) requires that a soil sampling and analysis plan be prepared and submitted to the Washington State Department of Ecology (Ecology) for review and approval. Amendment V.13.B.c requires that a diagram of the 3718-F Alkali Metal Treatment and Storage Facility unit (the treatment, storage, and disposal [TSD] unit) boundary that is to be closed, including the maximum extent of operation, be prepared and submitted as part is of the soil sampling and analysis plan. This document describes the sampling and analysis that is to be performed in response to these requirements and amends the closure plan. Specifically, this document supersedes Section 6.2, lines 43--46, and Section 7.3.6 of the closure plan. Results from the analysis will be compared to cleanup levels identified in the closure plan. These cleanup levels will be established using residential exposure assumptions in accordance with the Model Toxics Control Act (MTCA) Cleanup Regulation (Washington Administrative Code [WAC] 173-340) as required in Amendment V.13.B.I. Results of all sampling, including the raw analytical data, a summary of analytical results, a data validation package, and a narrative summary with conclusions will be provided to Ecology as specified in Amendment V.13.B.e. The results and process used to collect and analyze the soil samples will be certified by a licensed professional engineer. These results and a certificate of closure for the balance of the TSD unit, as outlined in Chapter 7.0 of the approved closure plan (storage shed, concrete pad, burn building, scrubber, and reaction tanks), will provide the basis for a closure determination

  17. Alkali metal Rankine cycle boiler technology challenges and some potential solutions for space nuclear power and propulsion applications

    Energy Technology Data Exchange (ETDEWEB)

    Stone, J.R.

    1994-07-01

    Alkali metal boilers are of interest for application to future space Rankine cycle power conversion systems. Significant progress on such boilers was accomplished in the 1960's and early 1970's, but development was not continued to operational systems since NASA's plans for future space missions were drastically curtailed in the early 1970's. In particular, piloted Mars missions were indefinitely deferred. With the announcement of the Space Exploration Initiative (SEI) in July 1989 by President Bush, interest was rekindled in challenging space missions and, consequently in space nuclear power and propulsion. Nuclear electric propulsion (NEP) and nuclear thermal propulsion (NTP) were proposed for interplanetary space vehicles, particularly for Mars missions. The potassium Rankine power conversion cycle became of interest to provide electric power for NEP vehicles and for 'dual-mode' NTP vehicles, where the same reactor could be used directly for propulsion and (with an additional coolant loop) for power. Although the boiler is not a major contributor to system mass, it is of critical importance because of its interaction with the rest of the power conversion system; it can cause problems for other components such as excess liquid droplets entering the turbine, thereby reducing its life, or more critically, it can drive instabilities-some severe enough to cause system failure. Funding for the SEI and its associated technology program from 1990 to 1993 was not sufficient to support significant new work on Rankine cycle boilers for space applications. In Fiscal Year 1994, funding for these challenging missions and technologies has again been curtailed, and planning for the future is very uncertain. The purpose of this paper is to review the technologies developed in the 1960's and 1970's in the light of the recent SEI applications. In this way, future Rankine cycle boiler programs may be conducted most efficiently.

  18. Alkali and alkaline metal oxide materials for high temperature CO2 sorption studies

    International Nuclear Information System (INIS)

    In recent years, a number of novel ceramic oxide materials have emerged that are capable of absorbing CO2 at high temperatures (>500OC) while remaining stable over a large number of cycles and a wide range of temperatures. The most promising are been considered for carbon capture applications – specifically, for use in combustion chambers and the smoke stacks of power plants where combustion gases which contain primarily a mixture of CO2 and N2 at high temperature. Compared to other CO2 sequestration technologies, these ceramics have some advantages (eg. chemisorption at high temperatures) and disadvantages (eg. limited kinetics over time). Examples of oxides already known to show significant CO2 absorption include Li5AlO4, Li6Zr2O7, Na2ZrO3 and Ba4Sb2O9. The phase formations and structural evolution of these metal oxides have been studied under environmental conditions mimicking those found in combustion chambers and power plants, over the temperature range 873–1173 K. CO2 absorption by these materials is believed to proceed through a layering effect of the sorbent material, explained through a core-shell model. Each phase is represented as a layer covering a particle, with the outermost layer exposed and allowed to react with the environment. Detailed studies into the mechanism of CO2 absorption and the material layers will shed more information that can be used to fine tune the materials to increase their CO2 absorption capacity. Previous work has focused on the identification of phases ex situ and studies of their practical absorption capacity and kinetics. The new work we will present here uses a combination of a xray spectroscopy, x-ray and neutron diffraction, to understand both how the sorption process works and how the structural evolution of the phases affects the CO2 sorption of the materials over time in-situ.

  19. CO2 Extraction from Ambient Air Using Alkali-Metal Hydroxide Solutions Derived from Concrete Waste and Steel Slag

    Science.gov (United States)

    Stolaroff, J. K.; Lowry, G. V.; Keith, D. W.

    2003-12-01

    To mitigate global climate change, deep reductions in CO2 emissions are required in the coming decades. Carbon sequestration will play a crucial role in this reduction. Early adoption of carbon sequestration in low-cost niche markets will help develop the technology and experience required for large-scale deployment. One such niche may be the use of alkali metals from industrial waste streams to form carbonate minerals, a safe and stable means of sequestering carbon. In this research, the potential of using two industrial waste streams---concrete and steel slag---for sequestering carbon is assessed. The scheme is outlined as follows: Ca and Mg are leached with water from a finely ground bed of steel slag or concrete. The resulting solution is sprayed through air, capturing CO2 and forming solid carbonates, and collected. The feasibility of this scheme is explored with a combination of experiments, theoretical calculations, cost accounting, and literature review. The dissolution kinetics of steel slag and concrete as a function of particle size and pH is examined. In stirred batch reactors, the majority of Ca which dissolved did so within the first hour, yielding between 50 and 250 (mg; Ca)/(g; slag) and between 10 and 30 (mg; Ca)/(g; concrete). The kinetics of dissolution are thus taken to be sufficiently fast to support the type of scheme described above. As proof-of-concept, further experiments were performed where water was dripped slowly through a stagnant column of slag or concrete and collected at the bottom. Leachate Ca concentrations in the range of 15 mM were achieved --- sufficient to support the scheme. Using basic physical principles and numerical methods, the quantity of CO2 captured by falling droplets is estimated. Proportion of water loss and required pumping energy is similarly estimated. The results indicate that sprays are capable of capturing CO2 from the air and that the water and energy requirements are tractable. An example system for

  20. Synthesis of monomeric and polymeric alkali and alkaline earth metal complexes using a phosphinoselenoic amide ligand in metal coordination sphere

    Indian Academy of Sciences (India)

    Jayeeta Bhattacharjee; Ravi K Kottalanka; Harinath Adimulam; Tarun K Panda

    2014-09-01

    We report the monomeric complexes of magnesium and calcium of composition [M(THF){2-Ph2P(Se)N(CMe3)}2] [M= Mg (3), n = 1 andM = Ca (4), n = 2)] and polymeric complexes of potassium and barium of composition [K(THF)2{Ph2P(Se)N(CMe3)}] (2) and [K(THF)Ba{Ph2P(Se)N(CMe3)}3](5) respectively. The potassium complex 2 was readily prepared by the reaction of potassium bis(trimethylsilyl)amide with phosphinoselenoic amide ligand (1) at ambient temperature. The calcium complex 4 was prepared by two synthetic routes: in the first method, commonly known as salt metathesis reaction, the potassium complex 2 was made to react with alkaline earth metal diiodide at room temperature to afford the corresponding calcium complex. The metal bis(trimethylsilyl)amides were made to react with protic ligand 1 in the second method to eliminate the volatile bis(trimethyl)silyl amine. The magnesium complex 3 and barium complex 5 were prepared only through the first method. Solid-state structures of all the new complexes were established by single crystal X-ray diffraction analysis. The smaller ionic radii of Mg2+ (0.72Å) and Ca2+ (0.99Å) ions form the monomeric complex, whereas the larger ions K+ (1.38Å) and Ba2+ (1.35Å) were found to form onedimensional polymeric complexes with monoanionic ligand 1. Compound 2 serves an example of magnesium complex with a Mg-Se direct bond.

  1. Activation analysis for measurements of silicon, phosphorus, alkali metals and other elements in high-purity metals

    International Nuclear Information System (INIS)

    In the present thesis, methods of activation analysis were developed for the determination of the elements silicon, phosphorus, potassium, sodium, i.a. in the high-purity metals vanadium, niobium, tantalum, tungsten, molybdenum and iron. The determination of silicon is based on the activation of samples with reactor neutrons, on a subsequent radiochemical separation of the tracer radionuclide 31Si resulting from the reaction 30Si(n,γ), and on the measurement of β activity with the help of a liquid scintillation measuring desk. Since the tracer radionuclide 31Si almost exclusively emits β rays which are not sufficiently nuclide-specific, silicon was selectively separated from the other sample elements by being distilled as silicon tetrafluoride. The processing of the residue following the separation of silicon permits a complementary gamma-spectroscopic determination of a whole lot of additional elements. Thus, the separation of the nuclide 182Ta with the anion exchanger Dowex 1X8 from HF/H2SO4 medium permits the determination of 22 elements in vanadium, niobium and tantalum. Phosphorus content is determined by activating the samples with rapid neutrons (cyclotrons) via the reaction 31P(n,p)31Si. (orig./MM)

  2. Calculation of van der Walls coefficients of alkali metal clusters by hydrodynamic approach to time-dependent density-functional theory

    CERN Document Server

    Banerjee, A; Banerjee, Arup; Harbola, Manoj K.

    2004-01-01

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients $C_{6}$ and $C_{8}$ of alkali-metal clusters of various sizes including very large clusters. Such calculation becomes computationally very demanding in the orbital-based Kohn-Sham formalism, but quite simple in the hydrodynamic approach. We show that for interactions between the clusters of same sizes, $C_{6}$ and $C_{8}$ sale as the sixth and the eighth power of the cluster radius rsepectively, and approach the respective classically predicted values for the large size clusters.

  3. Caracterización de nitratos alcalinos y alcalinoterreos por espectroscopia vibracional Characterization of alkali-metal and alkaline-earth nitrates by vibrational spectroscopy

    OpenAIRE

    Martínez, S; Acción, F.; Puertas, F.

    1992-01-01

    [EN] Infrared spectra of sodium and potassium alkaline-metal nitrates and magnesium and calcium alkali-earth nitrates in solid phase had been recorded in order to assign the fundamental bands. The influence of the dispersal médium (alkaline halide), employed in the solid sample preparation have been discussed. The quantitative measurements of the band in ten sities at 1.387 cm~^ (present in the I.R. spectra of the four nitrates in KBr médium) allowed us to determine th...

  4. Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi2Se3

    International Nuclear Information System (INIS)

    Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi2Se3 has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results have been discussed in the context of existing experimental data

  5. High-temperature, high-pressure hydrothermal synthesis, characterization, and structural relationships of mixed-alkali metals uranyl silicates

    Science.gov (United States)

    Chen, Yi-Hsin; Liu, Hsin-Kuan; Chang, Wen-Jung; Tzou, Der-Lii; Lii, Kwang-Hwa

    2016-04-01

    Three mixed-alkali metals uranyl silicates, Na3K3[(UO2)3(Si2O7)2]·2H2O (1), Na3Rb3[(UO2)3(Si2O7)2] (2), and Na6Rb4[(UO2)4Si12O33] (3), have been synthesized by high-temperature, high-pressure hydrothermal reactions at 550 °C and 1440 bar, and characterized by single-crystal X-ray diffraction, photoluminescence, and thermogravimetric analysis. Compound 1 and 2 are isostructural and contain layers of uranyl disilicate. The smaller cation, Na+, is located in the intralayer channels, whereas the larger cations, K+ and Rb+, and water molecule are located in the interlayer region. The absence of lattice water in 2 can be understood according to the valence-matching principle. The structure is related to that of a previously reported mixed-valence uranium(V,VI) silicate. Compound 3 adopts a 3D framework structure and contains a unique unbranched dreier fourfold silicate chain with the structural formula {uB,41∞}[3Si12O33] formed of Q2, Q3, and Q4 Si. The connectivity of the Si atoms in the Si12O3318- anion can be interpreted on the basis of Zintl-Klemm concept. Crystal data for compound 1: triclinic, P-1, a=5.7981(2) Å, b=7.5875(3) Å, c=12.8068(5) Å, α=103.593(2)°, β=102.879(2)°, γ=90.064(2)°, V=533.00(3) Å3, Z=1, R1=0.0278; compound 2: triclinic, P-1, a=5.7993(3) Å, b=7.5745(3) Å, c=12.9369(6) Å, α=78.265(2)°, β=79.137(2)°, γ=89.936(2)°, V=546.02(4) Å3, Z=1, R1=0.0287; compound 3: monoclinic, C2/m, a=23.748(1) Å, b=7.3301(3) Å, c=15.2556(7) Å, β=129.116(2)°, V=2060.4(2) Å3, Z=2, R1=0.0304.

  6. Atomic arrangement and electron band structure of Si(1 1 1)-ß-√3 x √3-Bi reconstruction modified by alkali-metal adsorption: ab initio study.

    Science.gov (United States)

    Eremeev, S V; Chukurov, E N; Gruznev, D V; Zotov, A V; Saranin, A A

    2015-08-01

    Using ab initio calculations, atomic structure and electronic properties of Si(1 1 1)[Formula: see text]-Bi surface modified by adsorption of 1/3 monolayer of alkali metals, Li, Na, K, Rb and Cs, have been explored. Upon adsorption of all metals, a similar atomic structure develops at the surface where twisted chained Bi trimers are arranged into a honeycomb network and alkali metal atoms occupy the [Formula: see text] sites in the center of each honeycomb unit. Among other structural characteristics, the greatest variation concerns the relative heights at which alkali metals reside with respect to Bi-trimer layer. Except for Li, the other metals reside higher than Bi layer and their heights increase with atomic number. All adsorbed surface structures display similar electron band structures of which the most essential feature is metallic surface-state band with a giant spin splitting. This electronic property allows one to consider the Si(1 1 1)[Formula: see text]-Bi surfaces modified by alkali metal adsorption as a set of material systems showing promise for spintronic applications. PMID:26151642

  7. Adsorption of humic acid by bi-functional resin JN-10 and the effect of alkali-earth metal ions on the adsorption

    International Nuclear Information System (INIS)

    This study investigated the adsorption of humic acid (HA) by bi-functional resin JN-10, which removed the HA more effectively than the commercial resins D-301, D-201, XAD-7, and globe active carbon F-400. The difference between the FT-IR spectroscopy and 13C NMR analysis of JN-10 before and after it adsorbing the HA revealed that both hydrophobic interaction and electric attraction were the adsorption force for the HA. The related thermodynamic parameters exhibited that the adsorption of the HA by JN-10 was an endothermic process. The occurring of adsorption was due to the increase of entropy, and the electric attraction was also a main adsorption force. In order to investigate the influence of the molecule weight (MW) of the HA on its removal by JN-10, the HA with the MWs ranging from 2000 to 100,000 Da was divided into six fractions by ultra-filtration. The HA with a medium MW (6000-10,000 Da) was preferentially removed by JN-10 due to the synergistic effect of hydrophilicity, molecular size, and aromaticity of the HA. The adsorption capacity of JN-10 for the HA increased in the presence of low concentration of alkali-earth metal ions Ca2+ and Mg2+, which neutralized the negative charges of the HA, but it decreased as the concentration of these ions increased because the hydrates formed by the alkali-earth metal ions occupied the adsorption sites of the resin.

  8. Crystal growth and evaluation of scintillation properties of Eu and alkali-metal co-doped LiSrAlF6 single crystals for thermal neutron detector

    International Nuclear Information System (INIS)

    In recent work, Na co-doping have found to improve the light output of Eu doped LiCaAlF6 (Eu:LiCAF) for thermal neutron scintillator. We grew Eu 2% and alkali metal 1% co-doped LiSAF crystals by Micro-Pulling down method to understand the effect of alkali metal co-doping on scintillation properties and mechanism compared with LiCAF. In photo- and α-ray induced radio-luminescence spectra of the all grown crystals, the emissions from d-f transition of Eu2+ were observed. Without relation to excitation source, decay times of co-doped LiSAF were longer than Eu only doped one. The light yield of Na, K and Cs co-doped LiSAF under 252Cf neutron excitation were improved. Especially, K co-doped Eu:LiSAF reached 33200 ph/n, which outperformed Eu only doped one by approximately 20% (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Production of Synthesis Gas via Methane Reforming with CO2 on Ni/SiO2 Catalysts Promoted by Alkali and Alkaline Earth Metals

    Institute of Scientific and Technical Information of China (English)

    陈平; 侯昭胤; 郑小明

    2005-01-01

    Ni/SiO2 catalysts promoted by alkali metals K and Cs or alkaline earth metals Mg, Ca, Sr and Ba were prepared, characterized by H2-TPR and XRD, and used for the production of synthesis gas via methane reforming with CO2. Though K and Cs promoted Ni catalysts could eliminate coke deposition, the reforming activity of these promoted catalysts was decreased heavily. Mg and Ca promoted Ni/SiO2 catalysts exhibited excellent coke resistance ability with minor loss of the reforming activity of Ni/SiO2. Ba showed poor coke resistance ability and small amount of Sr increased the formation of coke. The possible mechanism of these promoters was discussed.

  10. Three Alkali-Metal-Gold-Gallium Systems. Ternary Tunnel Structures and Some Problems with Poorly Ordered Cations

    Energy Technology Data Exchange (ETDEWEB)

    Smetana, Volodymyr; Miller, Gordon J.; Corbett, John D.

    2012-06-27

    Six new intermetallic compounds have been characterized in the alkali metal (A = Na, Rb, Cs)–gold–gallium systems. Three isostructural compounds with the general composition A0.55Au2Ga2, two others of AAu3Ga2 (A = Rb, Cs), and the related Na13Au41.2Ga30.3 were synthesized via typical high-temperature reactions and their crystal structures determined by single-crystal X-ray diffraction analysis: Na0.56(9)Au2Ga2 (I, I4/mcm, a = 8.718(1) Å, c = 4.857(1) Å, Z = 4), Rb0.56(1)Au2Ga2 (II, I4/mcm, a = 8.950(1) Å, c = 4.829(1) Å, Z = 4), Cs0.54(2)Au2Ga2 (III, I4/mcm, a = 9.077(1) Å, c = 4.815(1) Å, Z = 4), RbAu3Ga2 (IV, Pnma, a = 13.384(3) Å, b = 5.577(1) Å, c = 7.017(1) Å, Z = 4), CsAu3Ga2 (V, Pnma, a = 13.511(3) Å, b = 5.614(2) Å, c = 7.146(1) Å, Z = 4), Na13Au41.2(1)Ga30.3(1) (VI, P6 mmm, a = 19.550(3) Å, c = 8.990(2) Å, Z = 2). The first three compounds (I–III) are isostructural with tetragonal K0.55Au2Ga2 and likewise contain planar eight-member Au/Ga rings that stack along c to generate tunnels and that contain varying degrees of disordered Na–Cs cations. The cation dispositions are much more clearly and reasonably defined by electron density mapping than through least-squares refinements with conventional anisotropic ellipsoids. Orthorhombic AAu3Ga2 (IV, V) are ordered ternary Rb and Cs derivatives of the SrZn5 type structure, demonstrating structural variability within the AAu3Ga2 family. All attempts to prepare an isotypic “NaAu3Ga2” were not successful, but yielded only a similar composition Na13Au41.2Ga30.3 (NaAu3.17Ga2.33) (VI) in a very different structure with two types of cation sites. Crystal orbital Hamilton population (COHP) analysis obtained from tight-binding electronic structure calculations for idealized I–IV via linear muffin-tin-orbital (LMTO) methods emphasized the major contributions of heteroatomic Au–Ga bonding to the structural stability of these compounds. The relative minima (pseudogaps) in the DOS curves for IV

  11. QED radiative corrections and many-body effects in atoms: the Uehling potential and shifts in alkali metals

    CERN Document Server

    Ginges, J S M

    2015-01-01

    We consider the largest (Uehling) contribution to the one-loop vacuum polarization correction to the binding energies in neutral alkali atoms, from Na through to the superheavy element E119. We use the relativistic Hartree-Fock method to demonstrate the importance of core relaxation effects. These effects are sizeable everywhere, though particularly important for orbitals with angular momentum quantum number l > 0. For d waves, the Uehling shift is enhanced by many orders of magnitude: for Cs the enhancement is more than four orders of magnitude and for the lighter alkali atoms it is even larger. We also study the effects of second- and higher-order many-body perturbation theory on the valence level shifts through inclusion of the correlation potential. The many-body enhancement mechanisms that operate in the case of the Uehling potential apply also to the case of the larger QED self-energy radiative corrections. The huge enhancement for d level shifts makes high-precision studies of transition frequencies in...

  12. Improved thermoelectric performance in polycrystalline p-type Bi2Te3 via an alkali metal salt hydrothermal nanocoating treatment approach

    Science.gov (United States)

    Ji, Xiaohua; He, Jian; Su, Zhe; Gothard, Nick; Tritt, Terry M.

    2008-08-01

    We report herein a proof-of-principle study of grain boundary engineering in the polycrystalline p-type Bi2Te3 system. Utilizing the recently developed hydrothermal nanocoating treatment technique, we fabricated an alkali-metal(s)-containing surface layer on the p-Bi2Te3 bulk grain, which in turn became part of the grain boundary upon hot pressing densification. Compared to the untreated bulk reference, the dimensionless figure of merit ZT has been improved by ˜30% in the Na-treated sample chiefly due to the reduced thermal conductivity, and ˜38% in the Rb-treated sample mainly owing to the improved power factor. The grain boundary phase provides a new avenue by which one can potentially decouple the otherwise inter-related electrical resistivity, Seebeck coefficient, and thermal conductivity within one thermoelectric material.

  13. "XA6" octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA3 (X = Cl, Br; A = alkali metal).

    Science.gov (United States)

    Yang, Zhihua; Lei, Bing-Hua; Yang, Bin; Pan, Shilie

    2016-06-01

    Exploring the effect of microscopic units, which set up the perovsikte framework, is of importance for material design. In this study, a series of borate halides with inverse-perovskite structures [B6O10]XA3 (X = Cl, Br; A = alkali metal) have been studied. It was revealed that the distortion and volume of XA6 octahedra influence the arrangement of anionic groups, which leads to the flexibility of the perovskite-related framework and differences in optical properties. Under the structural control scheme, the structure of Rb3B6O10Cl was predicted. The stability of the predicted structure was confirmed by an ab initio density functional theory-based method. The calculation shows Rb3B6O10Cl has a short UV cutoff edge of less than 200 nm, a moderate birefringence and a large second harmonic generation response. PMID:27211304

  14. Alkali metal ion-proton exchange equilibria and water sorption studies on nafon 117 membrane and dowex 50 W exchange resins: effect of long storage or aging

    International Nuclear Information System (INIS)

    Alkali metal ion -H+ exchanges on Nafion 117 membrane treated differently, Dowex 50 W x 4 and Dowex 50 W x 8 resins have been studied at a total ionic strength of 0.1 mol dm-3. The water sorption isotherms of these exchangers in different ionic forms generated over the entire range of water activity, have been analysed by the D'Arcy and Watt equation (DWE). Water sorption studies have shown that the physical structure of the exchangers have changed due to long -storage or aging, resulting in poorer water sorption and even formation of pores in the case of Dowex 50 W x 8 resin. As a result, the counter ions in the exchangers are not hydrated and the water is present in a free form, albeit structured, in the resin phase. The selectivity sequence for the alkali metal ions with reference to the H+ (Li+++) for the exchangers used in the present study is in accordance with that reported in the literature for the ionomers having sulphonic acid as the functional group. In view of the absence of hydration of the cations in the resin phase, the driving force for the selectivity of the cation, namely, the net gain in entropy, is expected to come from the loss of structured water during the exchange process. Pre treating the Nafion 117 membrane with boiling acid solution activates the clustered region of the membrane in the H+ form, while pretreatment with boiling water expands the non-ionic domain (the region connecting the clusters). These modifications influence the state of water present in the Nafion 117 membrane and the ion exchange equilibria. As a result of long storage or aging, the ion exchangers lose their elasticity or swelling characteristics. The results obtained in the present study indicate that in aged materials, the ionogenic groups are existing as isolated ion -pairs rather than in a clustered morphology. (author)

  15. Design study of a 200 MW(e) alkali metal/steam binary power plant using a coal-fired fluidized bed furnace

    Energy Technology Data Exchange (ETDEWEB)

    Samuels, G.; Graves, R. L.; Lackey, M. E.; Tudor, J. J.; Zimmerman, G. P.

    1978-04-01

    The results of a study of 200 MW(e) alkali metal/steam binary power plant using a coal-fired fluidized bed furnace are described. Both cesium and potassium were evaluated for the topping cycle working fluid and cesium was selected. The fuel used was Illinois No. 6 coal, and limestone was used as the bed sorbent material. For the reference design, the furnace operated at atmospheric pressure and the cycle conditions for the power conversion system were 1500/sup 0/F to 900/sup 0/F for the topping cycle and 2400 psi 1000/sup 0/F to 1/sup 1///sub 2/ in. Hg for the steam system. Several variations of the plant were briefly evaluated. These variations included using a supercritical steam system and using a pressurized furnace. The principal conclusions of the study are as follows: a satisfactory design of an atmospheric pressure fluidized bed furnace binary power plant was evolved which uses a variation of the conventional binary cycle which permits utilizing the full potential of the alkali metal topping cycle; the net plant efficiency (coal to busbar) of the reference system was 44.6%; the net plant efficiency of a larger system with a 3500 psi 1000/sup 0/F steam system was 46.8%; an intermediate pressure turbocharged system with a furnace pressure of 4 atm (0.4 MPa) would have many advantages in comparison to the atmospheric pressure system, including a plant efficiency about one percentage point higher than the reference design, reduced limestone requirement and potential capital cost saving; and although cost estimates were not a part of the design study, a comparison of the design of this study to that of the Energy Conversion Alternative Study (ECAS) indicates plant costs 20 to 25% less than that of the final ECAS design.

  16. Alkali metal ions transfer across a water/1,2-dichloroethane interface facilitated by a novel monoaza-B15C5 derivative

    Energy Technology Data Exchange (ETDEWEB)

    Zhan Dongping; Yuan Yi; Xiao Yanjing; Wu Bingliang; Shao Yuanhua

    2002-10-30

    In this paper, a novel monoaza-B15C5 derivative, N-(2-tosylamino)-isopentyl-monoaza-15-crown-5 (L), is used as an ionophore to facilitate alkali metal cations transfer across a water/1,2-dichloroethane (W/DCE) interface. Well-defined voltammetric behaviors are observed at the polarized W/DCE interfaces supported at micro- and nano-pipets except Cs{sup +}. The diffusion coefficient of this ionophore in the DCE phase is calculated to be equal to (3.3{+-}0.2)x10{sup -6} cm{sup 2} s{sup -1}. The experimental results indicate that a 1:1 (metal:ionophore) complex is formed at the interface with a TIC/TID mechanism. The selectivity of this ionophore towards alkali ions follows the sequence Na{sup +}>Li{sup +}>K{sup +}>Rb{sup +}>Cs{sup +}. The logarithm of the association constants (log {beta}{sub 1}{sup o}) of the LiL{sup +}, NaL{sup +}, KL{sup +} and RbL{sup +} complexes in the DCE phase are calculated to be 10.6, 11.6, 9.0 and 7.1, respectively. The kinetic parameters are determined by steady-state voltammograms using nanopipets. The standard rate constants (k{sup 0}) for Li{sup +}, Na{sup +}, K{sup +} and Rb{sup +} transfers facilitated by L are 0.54{+-}0.05, 0.63{+-}0.09, 0.51{+-}0.04 and 0.46{+-}0.06 cm s{sup -1}, respectively. The pH values of aqueous solution have little effect on the electrochemical behaviors of these facilitated processes. The results predicate that this new type of ionophore might be useful to fabricate electrochemical sensor of sodium ion.

  17. Reclamation of reactive metal oxides from complex minerals using alkali roasting and leaching- an improved approach to process engineering

    OpenAIRE

    Sanchez Segado, S; Makanyire, T; Escudero-Castejon, L; Hara, Y.; Jha, A.

    2015-01-01

    In nature, the commonly occurring reactive metal oxides of titanium, chromium, aluminium, and vanadium often chemically combine with the transition metal oxides such as iron oxides and form complex minerals. Physico-chemical separation of transition metal oxides from the remaining reactive metal oxides is therefore an important step in the purification of reactive oxide constituents. Each purification step has quite a high energy requirement at present. Current practice in industry yields sul...

  18. QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals

    Science.gov (United States)

    Ginges, J. S. M.; Berengut, J. C.

    2016-05-01

    We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree–Fock method to demonstrate the importance of relaxation of the electronic core and the correlation potential method to study the effects of second and higher orders of perturbation theory. These many-body effects are sizeable for all orbitals, though particularly important for orbitals with angular momentum quantum number l\\gt 0. The orders of magnitude enhancement for d waves produces shifts that, for Rb and the heavier elements, are larger than those for p waves and only an order of magnitude smaller than the s-wave shifts. The many-body enhancement mechanisms that operate for vacuum polarization apply also to the larger self-energy corrections.

  19. Lifetime studies of high power rhodium/tungsten and molybdenum electrodes for application to AMTEC (alkali metal thermal-to-electric converter)

    International Nuclear Information System (INIS)

    The alkali metal thermoelectric converter (AMTEC) is a passive, direct energy conversion device potentially capable of near-Carnot efficiencies and demonstrated to perform to 19% efficiency and up to 1.0 W/cm2 power densities. It utilizes a high sodium activity gradient across a beta alumina solid electrolyte (BASE) and the properties of the porous metal electrode (PME) on the low pressure side of the electrolyte is critical to device performance. Sintering of the electrode, reaction between its constituents and BASE at their common interface, and metal migration within the electrode structure are all potential routes to long term degradation of electrode performance. Evaluation of these processes, which often may be measured at levels far below those affecting overall electrode performance, is necessary to construction of a valid lifetime performance model for AMTEC electrodes. Results of modeling with the limited available data indicate that thin Mo electrodes may show significant performance degradation for extended operation (>10,000 hrs) at higher operating temperatures (>1150K), while W/Rh and W/Pt electrodes are expected to show adequate performance at 1200K for lifetimes >10,000 hrs

  20. Structural phase stability, electronic structure and mechanical properties of alkali metal hydrides AMH4 (A=Li, Na; M=B, AL)

    Science.gov (United States)

    Santhosh, M.; Rajeswarapalanichamy, R.

    2016-01-01

    The structural stability of Alkali metal hydrides AMH4 (A=Li, Na; M=B, Al) is analyzed among the various crystal structures, namely hexagonal (P63mc), tetragonal (P42/nmc), tetragonal (P-421c), tetragonal (I41/a), orthorhombic (Pnma) and monoclinic (P21/c). It is observed that, orthorhombic (Pnma) phase is the most stable structure for LiBH4, monoclinic (P21/c) for LiAlH4, tetragonal (P42/nmc) for NaBH4 and tetragonal (I41/a) for NaAlH4 at normal pressure. Pressure induced structural phase transitions are observed in LiBH4, LiAlH4, NaBH4 and NaAlH4 at the pressures of 4 GPa, 36.1 GPa, 26.5 GPa and 46 GPa respectively. The electronic structure reveals that these metal hydrides are wide band gap insulators. The calculated elastic constants indicate that these metal hydrides are mechanically stable at normal pressure.

  1. Thermodynamic and structural properties of ball-milled mixtures composed of nano-structural graphite and alkali(-earth) metal hydride

    International Nuclear Information System (INIS)

    Hydrogen desorption properties of mechanically milled materials composed of nano-structural hydrogenated-graphite (CnanoH x) and alkali(-earth) metal hydride (MH; M = Na, Mg and Ca) were investigated from the thermodynamic and structural points of view. The hydrogen desorption temperature for all the CnanoH x and MH composites was obviously lower than that of the corresponding each hydride. In addition, the desorption of hydrocarbons from CnanoH x was significantly suppressed by making composite of CnanoH x with MH, even though CnanoH x itself thermally desorbs a considerably large amount of hydrocarbons. These results indicate that an interaction exists between CnanoH x and MH, and hydrogen in both the phases is destabilized by a close contact between polar C-H groups in CnanoH x and the MH solid phase. Moreover, a new type of chemical bonding between the nano-structural carbon (Cnano) and the Li, Ca, or Mg metal atoms may be formed after hydrogen desorption. Thus, the above metal-C-H system would be recognized as a new family of H-storage materials

  2. Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity.

    Science.gov (United States)

    Nowiak, Grzegorz; Skurski, Piotr; Anusiewicz, Iwona

    2016-04-01

    The existence of a series of neutral triatomic metal oxides MON and their corresponding cations MON (+) (M = Be, Mg, Ca; N = Li, Na, K) was postulated and verified theoretically using ab initio methods at the CCSD(T)/6-311+G(3df)//MP2/6-311+G(3df) level of theory. The calculations revealed that the vertical ionization potentials (IPs) of the MON radicals (calculated using the outer-valence Green's function technique (OVGF) with the 6-311+G(3df) basis set) were ca. 2-3 eV smaller than the IPs of the corresponding MO and NO systems or that of the isolated M atom. Population analysis of the neutral triatomic MON molecules and their corresponding MO counterparts indicated that the attachment of an alkali metal atom to any oxide MO (BeO, MgO, CaO) reverses its polarity, which manifests itself as the redirection of the dipole moment vector. PMID:26994021

  3. Structural changes of polyacids initiated by their neutralization with various alkali metal hydroxides. Diffusion studies in poly(acrylic acid)s.

    Science.gov (United States)

    Masiak, Michal; Hyk, Wojciech; Stojek, Zbigniew; Ciszkowska, Malgorzata

    2007-09-27

    The changes in the three-dimensional structure of the poly(acrylic acid), PAA, induced by incorporation of various alkali-metal counterions have been evaluated by studying diffusion of an uncharged probe (1,1'-ferrocenedimethanol) in the polymeric media. The studies are supported by the measurements of conductivity and viscosity of the polymeric media. Solutions of linear PAA of four different sizes (molecular weights: 450,000, 750,000, 1,250,000, 4,000,000) were neutralized with hydroxides of alkali metals of group 1 of the periodic table (Li, Na, K, Rb, Cs) to the desired neutralization degree. The transport properties of the obtained polyacrylates were monitored by measuring the changes in the probe diffusion coefficient during the titration of the polyacids. The probe diffusivity was determined from the steady-state current of the probe voltammetric oxidation at disk microelectrodes. Diffusivity of the probe increases with the increase in the degree of neutralization and with the increase in viscosity. It reaches the maximum value at about 60-80% of the polyacid neutralization. The way the probe diffusion coefficients change is similar in all polyacid solutions and gels. The increase in the size of a metal cation causes, in general, an enhancement in the transport of probe molecules. The biggest differences in the probe diffusivities are between lithium and cesium polyacrylates. The differences between the results obtained for cesium and rubidium are not statistically significant due to lack of good precision of the voltammetric measurements. The measurements of the electric conductivity of polyacrylates and the theoretical predictions supplemented the picture of electrostatic interactions between the polyanionic chains and the metal cations of increasing size. In all instances of the PAAs, the viscosity of the solutions rapidly increases in the 0-60% range of neutralization and then becomes constant in the 60-100% region. With the exception of the shortest

  4. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    International Nuclear Information System (INIS)

    In this paper, we systematically investigate the electronic structure for the 2Σ+ ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained

  5. Influence of alkali metals (Na, Li, Rb) on the performance of electrostatic spray-assisted vapor deposited Cu2ZnSn(S,Se)4 solar cells

    Science.gov (United States)

    Altamura, Giovanni; Wang, Mingqing; Choy, Kwang-Leong

    2016-02-01

    Electrostatic Spray-Assisted Vapor Deposition (ESAVD) is a non-vacuum and cost-effective method to deposit metal oxide, various sulphide and chalcogenide at large scale. In this work, ESAVD was used to deposit Cu2ZnSn(S1-xSex)4 (CZTSSe) absorber. Different alkali metals like Na, Li and Rb were incorporated in CZTSSe compounds to further improve the photovoltaic performances of related devices. In addition, to the best of our knowledge, no experimental study has been carried out to test the effect of Li and Rb incorporation in CZTSSe solar cells. X-ray diffraction, Raman spectroscopy, scanning electron microscopy, and glow discharge spectroscopy have been used to characterize the phase purity, morphology and composition of as-deposited CZTSSe thin films. Photovoltaic properties of the resulting devices were determined by completing the solar cells as follows: Mo/CZTSSe/CdS/i-ZnO/Al:ZnO/Ni/Al. The results showed that Li, Na and Rb incorporation can increase power conversion efficiency of CZTS devices up to 5.5%. The introduction of a thiourea treatment, has improved the quality of the absorber|buffer interface, pushed the device efficiency up to 6.3% which is at the moment the best reported result for ESAVD deposited CZTSSe solar cells.

  6. Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment.

    Science.gov (United States)

    Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained. PMID:25612710

  7. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

    Energy Technology Data Exchange (ETDEWEB)

    Gou, Dezhi; Kuang, Xiaoyu, E-mail: scu-kuang@163.com; Gao, Yufeng; Huo, Dongming [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)

    2015-01-21

    In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.

  8. Influence of alkali metals (Na, Li, Rb) on the performance of electrostatic spray-assisted vapor deposited Cu2ZnSn(S,Se)4 solar cells.

    Science.gov (United States)

    Altamura, Giovanni; Wang, Mingqing; Choy, Kwang-Leong

    2016-01-01

    Electrostatic Spray-Assisted Vapor Deposition (ESAVD) is a non-vacuum and cost-effective method to deposit metal oxide, various sulphide and chalcogenide at large scale. In this work, ESAVD was used to deposit Cu2ZnSn(S1-xSex)4 (CZTSSe) absorber. Different alkali metals like Na, Li and Rb were incorporated in CZTSSe compounds to further improve the photovoltaic performances of related devices. In addition, to the best of our knowledge, no experimental study has been carried out to test the effect of Li and Rb incorporation in CZTSSe solar cells. X-ray diffraction, Raman spectroscopy, scanning electron microscopy, and glow discharge spectroscopy have been used to characterize the phase purity, morphology and composition of as-deposited CZTSSe thin films. Photovoltaic properties of the resulting devices were determined by completing the solar cells as follows: Mo/CZTSSe/CdS/i-ZnO/Al:ZnO/Ni/Al. The results showed that Li, Na and Rb incorporation can increase power conversion efficiency of CZTS devices up to 5.5%. The introduction of a thiourea treatment, has improved the quality of the absorber(|)buffer interface, pushed the device efficiency up to 6.3% which is at the moment the best reported result for ESAVD deposited CZTSSe solar cells. PMID:26916212

  9. Towards new molecular superconductors: a first study of alkali metal reduced aromatic cryptands as 'pseudo-fullerides'

    International Nuclear Information System (INIS)

    The search for new molecular superconductors based upon concepts derived from the interpretation of alkali fullerides superconductivity led to the study of an aromatic cryptand (IHIC) considered as 'pseudo-fullerene'. New solids made of IHIC mono or di-reduced by potassium, rubidium and cesium were investigated. Low field microwave absorption (LFMA) signals appeared at 20 K for IHIC-Rb and IHIC-K (1:1), although these observations could not be confirmed by AC susceptibility or SQUID magnetometry. IR spectroscopy was used to probe the integrity of the final solid. EPR spectra consisted of a single symmetric line, combination of a Gaussian and of a Lorentzian lineshape, down to 4.2 K. However, the paramagnetic contribution of the reduced molecular species was too high to allow the observation of any transition at low temperature. Although two samples had a semiconductor like conductivity behavior as a function of temperature at high temperature, no indication of the presence of conduction electrons could be observed on the EPR spectrum. The LFMA measurements obtained can be considered as hints of superconductivity, thus opening the route towards new materials. (orig.)

  10. Binding energy referencing for XPS in alkali metal-based battery materials research (I): Basic model investigations

    International Nuclear Information System (INIS)

    Highlights: • We point to a not seriously solved conflict in energy scale referencing of Li metal samples in XPS. • Model experiments at Li-, Na-metal and Li-doped HOPG samples were used to classify the effects. • Binding energy shifts up to 3 eV are observed when the alkaline metal is present in metallic state. • A phenomenological explanation based on an electrostatic interaction is suggested. • Consequences for energy scale correction depending on the kind of surface species are followed. - Abstract: For the investigation of chemical changes in Li- and Na-ion battery electrode systems, X-ray photoelectron spectroscopy (XPS) is a well-accepted method. Charge compensation and referencing of the binding energy (BE) scale is necessary to account for the involved mostly non-conducting species. Motivated by a conflict in energy scale referencing of Li-metal samples discussed earlier by several authors, further clarifying experimental results on several Li containing reference materials are presented and extended by similar experiments for Na. When correlating the peak positions of characteristic chemical species in all the different prepared model sample states, there seems to be a systematic deviation in characteristic binding energies of several eV if lithium is present in its metallic state. Similar results were found for sodium. The observations are furthermore confirmed by the implementation of inert artificial energy reference material, such as implanted argon or deposited gold. The behavior is associated with the high reactivity of metallic lithium and a phenomenological explanation is proposed for the understanding of the observations. Consequences for data interpretation in Li-ion battery research will be discussed for various applications in part (II)

  11. Binding energy referencing for XPS in alkali metal-based battery materials research (I): Basic model investigations

    Energy Technology Data Exchange (ETDEWEB)

    Oswald, S., E-mail: s.oswald@ifw-dresden.de

    2015-10-01

    Highlights: • We point to a not seriously solved conflict in energy scale referencing of Li metal samples in XPS. • Model experiments at Li-, Na-metal and Li-doped HOPG samples were used to classify the effects. • Binding energy shifts up to 3 eV are observed when the alkaline metal is present in metallic state. • A phenomenological explanation based on an electrostatic interaction is suggested. • Consequences for energy scale correction depending on the kind of surface species are followed. - Abstract: For the investigation of chemical changes in Li- and Na-ion battery electrode systems, X-ray photoelectron spectroscopy (XPS) is a well-accepted method. Charge compensation and referencing of the binding energy (BE) scale is necessary to account for the involved mostly non-conducting species. Motivated by a conflict in energy scale referencing of Li-metal samples discussed earlier by several authors, further clarifying experimental results on several Li containing reference materials are presented and extended by similar experiments for Na. When correlating the peak positions of characteristic chemical species in all the different prepared model sample states, there seems to be a systematic deviation in characteristic binding energies of several eV if lithium is present in its metallic state. Similar results were found for sodium. The observations are furthermore confirmed by the implementation of inert artificial energy reference material, such as implanted argon or deposited gold. The behavior is associated with the high reactivity of metallic lithium and a phenomenological explanation is proposed for the understanding of the observations. Consequences for data interpretation in Li-ion battery research will be discussed for various applications in part (II)

  12. Experimental and theoretical determinations of the absolute ionization cross section of alkali metals by electron impact in the energy range from 100 to 2000 eV

    International Nuclear Information System (INIS)

    The absolute electron impact ionization cross sections for the alkali metals in the energy range between 100 eV and 2000 eV were measured by the non-modulated crossed beam technique. The neutral beam of alkali atoms is produced by a Knudsen cell and crossed at right angles with the electron beam. The ions formed are collected on a plate and their intensity determined with a D.C. amplifier. The neutral beam is condensed on a cold trap cooled with liquid nitrogen, this temperature being much lower than that required to obtain total condensation. The amount of metal deposited is measured by the isotopic dilution technique and by atomic absorption, and the density of the atoms in the neutral beam is calculated. The total absolute ionization cross sections can then be determined. All possible errors have been carefully analyzed and their magnitudes estimated. The absolute ionization cross section for Li at an energy of 500 eV is: QLi = 0,358 x 10-16 cm2. This value is half of that obtained by Mac Farland and Kinney. The partial ionization cross sections for the singly and multiply charged ions is determined with a mass spectrometer attached to this apparatus. For the singly charged ions, the variation of the cross section with the energy of the ionizing electrons is in agreement with the optically allowed transition law: Q = A log BE/E. From the variation of Q with E, the squared matrix elements of the transition moment (|Mi|)2 are determined for all the elements studied. New calculations of the ionization cross section of Li and Na were performed in the framework of the Born-Bethe approximation as modified by Gaudin and Botter to take into account collisions with large momentum variation of the incident electron. Hartree-Fock type wave functions for the ground state atom (tabulated by Clementi) were used. The calculated values are in good agreement with our experimental results and with the former theoretical results calculated by various methods. This work also

  13. Crystal-structural study of zirconium chelates with alkali metals of composition A2[Zr(Nta)2]·xH2O (A=Li, Na, K, Rb, Cs or CH3H6)

    International Nuclear Information System (INIS)

    Some zirconium complexes with nitrile triacetate and with alkali metal in the external sphere were studied crystalostructurally. Packing of complexes and extra-sphere cations was studied. Plane or slightly corrugated anion layers of two essentially different types arranged according to the principle of trigonal and square grids represent the standard element of crystal structure. Water molecules are located both in anion and cation layers. CN and coordination polyhedron of cations are different even in case of stereotype nature of reasons of their location in the interlayer space. In Cs-, Rb- and K- compounds polyhedrons of alkali metal form specific doubled chains. These compounds are not isomorphous ones and are characterized by a specific way of water molecule location. Structure of sodium compound differs fundamentally from other ones. Ionic conductivity may be expected in crystals. 4 refs., 6 figs., 2 tabs

  14. Diode laser spectroscopy of NaD, KD, RbD, and CsD: determination of the mass independent parameters and mass scaling coefficients of the alkali metal hydrides

    International Nuclear Information System (INIS)

    The infrared spectrum of the monodeuterides of the alkali metals, sodium, potassium, rubidium, and cesium have been measured with a nominal accuracy of ±0.001 cm-1 using a diode laser spectrometer. Spectral lines of both the fundamental and the first hot band were observed for all the deuterides except RbD where only the fundamental was measured. The accuracy of previously published data on KH was also improved. Combination of these new data with similar results obtained previously for the equivalent monohydrides allowed the determination of a set of mass-independent parameters and mass-scaling coefficients for the hydrides of all of the alkali metals. This has allowed the relative magnitudes of the parameters to be compared for the first time. The results indicate that non-adiabatic effects are most prevalent in CsH. (orig.)

  15. Phosphorus-containing podands. 9. Synthesis of oligoethylene glycol bis(diphenylphospinylethyl) esters and their complexing properties with respect to alkali metal cations in a low-polarity solvent

    International Nuclear Information System (INIS)

    The complexing ability of phosphoryl-containing monopodands with the general formula Ph2P(O)CH2CH2O(CH2CH2O)nCH2CH2P(O)Ph2 (n = 0-5, 6.4, 8.7, 13.2) with respect to alkali metal cations was investigated conductometrically in tetrahydrofuran:chloroform mixed solvent (4:1, vol.) at 25 degrees C. It was found that ligands of this type are efficient complexing agents relative to all alkali metal cations, and the monopodand with n = 0 also exhibits elevated Li/Na and Li/K selectivity. The effect of the structure, particularly the rigidity of the terminal fragments of the monopodands, on their complexing capacity was discussed. The method of synthesis of this type of ligand was described. 12 refs., 1 fig., 3 tabs

  16. Efficiency enhancement of organic light-emitting diodes with an oxygen-plasma-treated ITO substrate and an electron-injection layer of alkali-metal carbonates

    International Nuclear Information System (INIS)

    The efficiency enhancement of organic light-emitting diodes with an oxygen-plasma-treated substrate and an electron-injection layer of alkali-metal carbonates (Li2CO3 and Cs2CO3) was studied. The Li2CO3 and the Cs2CO3 carbonates were thermally evaporated to a thickness of 1 nm. For the device with a Li2CO3 layer, the luminance at 9.25 V of the device with the plasma-treated ITO substrate was found to be improved by approximately 10% compared to that of the device with the plasma-untreated ITO substrate, and the maximum luminance driving voltage was lowered by 1.0 V. For the device with a Cs2CO3 layer, the luminance at 11.25 V of the device with the oxygen plasma-treated ITO substrate was found to be improved by approximately 42.3% compared to that of the device with plasma-untreated ITO substrate, and the maximum luminance driving voltage was lowered by 1.25 V. Especially, the luminous efficiencies of the devices with the Li2CO3 and the Cs2CO3 layers were confirmed to have been increased by 50.0% and 78.1%, respectively, when the oxygen-plasma-treated ITO substrate was used.

  17. Coordination polymers based on diiron tetrakis(dithiolato) bridged by alkali metals, electrical bistability around room temperature, and strong antiferromagnetic coupling.

    Science.gov (United States)

    Benmansour, Samia; Delgado, Esther; Gómez-García, Carlos J; Hernández, Diego; Hernández, Elisa; Martin, Avelino; Perles, Josefina; Zamora, Félix

    2015-03-01

    Coordination polymer chains have been formed by the direct reaction between HSC6H2Cl2SH and FeCl3·6H2O in the presence of an aqueous solution of the corresponding alkali-metal hydroxide (M = Li, Na, and K) or carbonate (M = Rb and Cs). The structures consist of dimeric [Fe2(SC6H2Cl2S)4](2-) entities bridged by [M2(THF)4] [M = K (1), Rb (2), and Cs (3); THF = tetrahydrofuran] or {[Na2(μ-H2O)2(THF)2] (5 and 5') units. The smaller size of the lithium atom yields an anion/cation ion-pair molecule, [Li(THF)4]2[Fe2(SC6H2Cl2S)4] (4), in which the dianionic moieties are held together by Cl···Cl interactions. Electrical characterization of these compounds shows a general semiconductor behavior in which the conductivity and activation energies are mainly determined by the M-Cl and M-S bond distances. Compounds 1 and 5' are interesting examples of bistability showing reversible transitions centered at ca. 350 and 290 K with very large hysteresis of ca. 60 and 35 K, respectively. All of these compounds exhibit intradimer strong antiferromagnetic Fe···Fe interactions. PMID:25667965

  18. Milk-alkali syndrome

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/article/000332.htm Milk-alkali syndrome To use the sharing features on this page, please enable JavaScript. Milk-alkali syndrome is a condition in which there ...

  19. Separation of stable isotopes of alkali and alkaline earth metals in chemical exchange systems with crown ethers

    International Nuclear Information System (INIS)

    Chemical isotope exchange in two-phase water - organic systems Men+ (water) - MeLn+ (org), where Me = Li, Ca, K, Mg; L = crown ethers with 5 to 6 oxygen atoms in macrocyclic ring; org = CHCl3, CH2Cl2 has been studied. The process of isotope separation has been realized by extraction chromatography. The chromatographic column contained a fixed aqueous phase. The organic solution of metal complex with crown ether was eluted through the column. On contact with the fixed aqueous phase in the course of chromatography, metal salt reextraction occurred and interphase isotope exchange between aqueous and organic phases resulted. Isotope separation factors in these systems were in the range of: 1.0032 - 1.020 (6Li/7Li), 1.0016 - 1.0038 (40Ca/44Ca), 1.0007 - 1.0011 (39K/41K), 1.0014 - 1.0044 (24Mg/26Mg). The theoretical model has been proposed to interpret the high separation factors in crown ether extraction systems. According to this model, the potential in such systems has a very flat bottom. This type of potential results in weakening the force field and decreasing of β-factor (i.e., (s/s')f) in spite of comparatively high energy of complexation. This model can interpret both high separation factors and their strong dependence on the type of crown ether. (author)

  20. Analysis on Alkali Metal Migration Law in Process of Eucalyptus Branches Direct Combustion%桉树枝直燃利用过程中碱金属迁移规律分析

    Institute of Scientific and Technical Information of China (English)

    韦威; 廖艳芬; 陈拓; 马晓茜; 杨云金; 余勇强

    2014-01-01

    For knowing alkali metal migration law in eucalyptus branches burned in some biomass power plant,this paper studies it by combustion experiment.The experimental sample is eucalyptus branch particle with grain size of 1 80μm which is used for repeat combustion experiment in pipe burner in order to get residual samples under different temperatures and with different combustion time.By proximate analysis on residual samples,it is able to get combustion laws of volatiles and fixed carbon.The experimental result shows that volatility of alkali metal in eucalyptus branches is very strong and there is 87%potassium released into gas phase in process of high temperature burning.Meanwhile,precipitation of alkali metal is speeding up with increase of temperature and precipitation volume dose is increasing with temperature and stop time.In addition,tak-ing kaolin as additive,it conducts quantitative analysis on its impact on retention rate of alkali metal in ash.The analysis re-sult indicates that kaolin has very good retention role for alkali metal in eucalyptus branches and retention effect of 5% kao-lin is the best.%为了解某生物质电厂燃用的桉树枝的碱金属迁移规律,对其进行了燃烧实验研究。实验样品为粒径180μm的桉树枝颗粒,在管式燃烧器中进行燃烧重复实验,获得不同温度和燃烧时间下的残留物样品,然后对残留物进行工业分析,获得挥发分、固定碳的燃烧规律;实验结果表明桉树枝碱金属挥发性很强,高温燃尽时有87%的钾释放进入气相,碱金属的析出随温度的增高而加快,析出总量也随温度和停留时间而增加。另外,以高岭土作为添加剂,定量分析了其对桉树枝碱金属在灰渣中的固留率的影响,分析结果表明高岭土对桉树枝的碱金属有很好固留作用,5%的高岭土添加量固留效果最佳。

  1. Selectivity of externally facing ion-binding sites in the Na/K pump to alkali metals and organic cations.

    Science.gov (United States)

    Ratheal, Ian M; Virgin, Gail K; Yu, Haibo; Roux, Benoît; Gatto, Craig; Artigas, Pablo

    2010-10-26

    The Na/K pump is a P-type ATPase that exchanges three intracellular Na(+) ions for two extracellular K(+) ions through the plasmalemma of nearly all animal cells. The mechanisms involved in cation selection by the pump's ion-binding sites (site I and site II bind either Na(+) or K(+); site III binds only Na(+)) are poorly understood. We studied cation selectivity by outward-facing sites (high K(+) affinity) of Na/K pumps expressed in Xenopus oocytes, under voltage clamp. Guanidinium(+), methylguanidinium(+), and aminoguanidinium(+) produced two phenomena possibly reflecting actions at site III: (i) voltage-dependent inhibition (VDI) of outwardly directed pump current at saturating K(+), and (ii) induction of pump-mediated, guanidinium-derivative-carried inward current at negative potentials without Na(+) and K(+). In contrast, formamidinium(+) and acetamidinium(+) induced K(+)-like outward currents. Measurement of ouabain-sensitive ATPase activity and radiolabeled cation uptake confirmed that these cations are external K(+) congeners. Molecular dynamics simulations indicate that bound organic cations induce minor distortion of the binding sites. Among tested metals, only Li(+) induced Na(+)-like VDI, whereas all metals tested except Na(+) induced K(+)-like outward currents. Pump-mediated K(+)-like organic cation transport challenges the concept of rigid structural models in which ion specificity at site I and site II arises from a precise and unique arrangement of coordinating ligands. Furthermore, actions by guanidinium(+) derivatives suggest that Na(+) binds to site III in a hydrated form and that the inward current observed without external Na(+) and K(+) represents cation transport when normal occlusion at sites I and II is impaired. These results provide insights on external ion selectivity at the three binding sites. PMID:20937860

  2. A structural investigation of the alkali metal site distribution within bioactive glass using neutron diffraction and multinuclear solid state NMR.

    Science.gov (United States)

    Martin, Richard A; Twyman, Helen L; Rees, Gregory J; Smith, Jodie M; Barney, Emma R; Smith, Mark E; Hanna, John V; Newport, Robert J

    2012-09-21

    The atomic-scale structure of Bioglass and the effect of substituting lithium for sodium within these glasses have been investigated using neutron diffraction and solid state magic angle spinning (MAS) NMR. Applying an effective isomorphic substitution difference function to the neutron diffraction data has enabled the Na-O and Li-O nearest-neighbour correlations to be isolated from the overlapping Ca-O, O-(P)-O and O-(Si)-O correlations. These results reveal that Na and Li behave in a similar manner within the glassy matrix and do not disrupt the short range order of the network former. Residual differences are attributed solely to the variation in ionic radius between the two species. Successful simplification of the 2 bioactive glasses, and an analogous splitting of the Li-O correlations. The observed correlations are attributed to the metal ions bonded either to bridging or to non-bridging oxygen atoms. (23)Na triple quantum MAS (3QMAS) NMR data corroborates the split Na-O correlations. The structural sites present will be intimately related to the release properties of the glass system in physiological fluids such as plasma and saliva, and hence to the bioactivity of the material. Detailed structural knowledge is therefore a prerequisite for optimizing material design. PMID:22868255

  3. Thermodynamic properties of two mixed alkali metal borates with NLO behaviour: Li6Rb5B11O22 and Li4Cs3B7O14

    International Nuclear Information System (INIS)

    Highlights: • Li6Rb5B11O22 and Li4Cs3B7O14 have been synthesized and characterized. • The enthalpies of solution of title two borates were measured. • The enthalpies of solution of LiCl·H2O(s) were measured. • ΔfHmo for title two borates were obtained by the thermochemical cycles. -- Abstract: Two pure mixed alkali metal borates with Non-Linear Optical (NLO) properties, Li6Rb5B11O22 and Li4Cs3B7O14, have been synthesized by a high-temperature solid state reaction, and characterized by XRD, FT-IR, DTA-TG techniques and chemical analysis. The molar enthalpies of solution of Li6Rb5B11O22 and Li4Cs3B7O14 in 1 mol · dm−3 HCl (aq), and of LiCl·H2O(s) in (1 mol · dm−3 HCl + H3BO3 + RbCl/CsCl) (aq) have been determined by microcalorimeter at T = 298.15 K, respectively. From these data and with the incorporation of the previously determined enthalpy of solution of H3BO3(s) in 1 mol · dm−3 HCl (aq), together with the use of the standard molar enthalpies of formation for LiCl·H2O(s), RbCl(s)/CsCl(s), H3BO3(s), HCl(aq) and H2O(l), the standard molar enthalpies of formation of −(11173.1 ± 9.5) kJ · mol−1 for Li6Rb5B11O22 and −(7145.1 ± 5.9) kJ · mol−1 for Li4Cs3B7O14 were obtained on the basis of the appropriate thermochemical cycles

  4. Syntheses and characterization of one-dimensional alkali metal antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs)

    Energy Technology Data Exchange (ETDEWEB)

    Yohannan, Jinu P.; Vidyasagar, Kanamaluru, E-mail: kvsagar@iitm.ac.in

    2015-01-15

    Three new isostructural quaternary antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs) have been synthesized by using alkali metal thiosulfate flux and structurally characterized by X-ray diffraction. Their structures contain A{sup +} ions around the [Sb{sub 2}Sn{sub 3}S{sub 10}]{sup 2−} chains, which are built from SbS{sub 3} pyramids, SnS{sub 6} octahedra and SnS{sub 4} tetrahedra. Raman and Mössbauer spectroscopic measurements corroborate the oxidation states and coordination environments of Sb(III) and Sn(IV). All three compounds are wide band gap semiconductors. Potassium compound undergoes partial exchange with strontium, cadmium and lead ions. - Graphical abstract: Syntheses, crystal structure, spectroscopic and partial ion-exchange studies of new one-dimensional alkali metal antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs) are described. - Highlights: • Syntheses of new alkali metal antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs). • Wide band gap semiconductors with one-dimensional structure. • Topotactic partial exchange of K{sup +} ions of K{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} with Sr{sup 2+}, Cd{sup 2+} and Pb{sup 2+} ions.

  5. Influence of the alkali metal cation on the fragmentation of monensin in ESI-MS/MS Influência de cátions de metais alcalinos sobre a fragmentação de monensina em ESI-MS/MS

    OpenAIRE

    Norberto Peporine Lopes; Filipe Alexandre Almeida-Paz; Paul Jonathan Gates

    2006-01-01

    The MS/MS fragmentation of the alkali metal complexes of monensin A are studied. The increase in alkali metal ionic radii decreases the ability of the Grob-Wharton fragmentation mechanism to occur and reduces the overall degree of fragmentation. Conversely, the electronegativity of the metal cation is related to the number of fragment ions observed.O presente trabalho relata os estudos de fragmentação por espectrometria de massas seqüencial de complexos formados pela monensina A e uma série d...

  6. Evidence of Production of Neutral Cl35 Atoms by the Cl35 (n, p)S35 Process in Alkali Metal Chlorides

    International Nuclear Information System (INIS)

    A number of investigations reported in the literature have shown that S35 produced by the Cl35 (n, p)S35 process in neutron-irradiated alkali metal halides may be separated as S= , SO=3 and SO=4 after the irradiated crystals are dissolved in aqueous solutions of the appropriate carriers. The relative amounts of the three chemical forms depend on the purity of the sample and the conditions of irradiation and analysis. Attempts to identify neutral S35 atoms among the products of the neutron irradiation have been limited by the fact that elemental sulphur is too insoluble to use as a carrier in aqueous solution and by the exchange and adsorption processes which interfere when heterogeneous extraction processes are used. However, we have observed chemical evidence for an S35 species with properties which might be expected for neutral monatomic sulphur. When vacuum-sublimed, neutron-irradiated KCl is dissolved in degassed 0.3N aqueous NaOH containing S=, SO=3 and SO=4 , analysis for the three species typically shows 90% of the S35 activity as S=, 7% as SO=3 and 3% as SO=4 . When an identical experiment is done in which the carriers are added to the 0.3N NaOH solution after adding the KCl the typical S35 yields are 30% S=, 30% SO3 and 40% SO=4. Thus some 60% of the S35 species found in the S=3 fraction when the KCl is dissolved in the presence of carriers is found as SO=4 and SO=3 when the carriers are added after dissolution of the KCl. Since monatomic sulphur is thermodynamically unstable in H2O with respect to oxidation (ΔF = -5900 kcal/mole for S + 4H2O → 3H2O → 3H2 + H2SO4), and since it would also be expected to exchange readily with S= carrier these results suggest that some 60% of the S35 may be present in the irradiated KCl crystals as neutral monatomic S. Similar evidence for neutral S35 atoms has been obtained from neutron-irradiated crystals of NaCl, RbCl and CsCl. The effects of S= carrier concentration at the time of dissolution and of gamma

  7. Crystal growth and evaluation of scintillation properties of Eu and alkali-metal co-doped LiSrAlF{sub 6} single crystals for thermal neutron detector

    Energy Technology Data Exchange (ETDEWEB)

    Wakahara, Shingo; Yokota, Yuui; Yamaji, Akihiro; Fujimoto, Yutaka; Sugiyama, Makoto; Kurosawa, Shunsuke [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Yanagida, Takayuki [New Industry Creation Hatchery Center (NICHe), 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan); Pejchal, Jan [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Institute of Physics AS CR, Cukrovarnicka 10, Prague 16253 (Czech Republic); Kawaguchi, Noriaki [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Tokuyama, Co. Ltd., Shibuya 3-chome, Shibuya-ku, Tokyo 150-8383 (Japan); Fukuda, Kentaro [Tokuyama, Co. Ltd., Shibuya 3-chome, Shibuya-ku, Tokyo 150-8383 (Japan); Yoshikawa, Akira [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); New Industry Creation Hatchery Center (NICHe), 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan)

    2012-12-15

    In recent work, Na co-doping have found to improve the light output of Eu doped LiCaAlF{sub 6} (Eu:LiCAF) for thermal neutron scintillator. We grew Eu 2% and alkali metal 1% co-doped LiSAF crystals by Micro-Pulling down method to understand the effect of alkali metal co-doping on scintillation properties and mechanism compared with LiCAF. In photo- and {alpha}-ray induced radio-luminescence spectra of the all grown crystals, the emissions from d-f transition of Eu{sup 2+} were observed. Without relation to excitation source, decay times of co-doped LiSAF were longer than Eu only doped one. The light yield of Na, K and Cs co-doped LiSAF under {sup 252}Cf neutron excitation were improved. Especially, K co-doped Eu:LiSAF reached 33200 ph/n, which outperformed Eu only doped one by approximately 20% (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Silica enigma and ignorance in alkali

    International Nuclear Information System (INIS)

    Si migration and K, Na alterations are two key problems for understanding the whole process of hydrothermal metallogenesis, but they have not attracted sufficient attention of geologists for a long time. It is impossible for us to know hydrothermal metallogenetic regularity actually without studying dequartzfication and alkali-introduction. Being distinct from common habitual thinking, it is considered that ore-forming elements are micro-amount, passive subordinate components in the flow of hydrothermal matter movement, and there is no metallogenesis for a certain element in nature. Except that the ore source is controlled by the uneven distribution ore-forming elements in the mantle and crust the same metallogenesis may almost lead to the formation of deposits of all elements. Principal active components in the hydrothermal matter system include alkali, silica and acid volatiles. The ternary system has determined the fate of release, activation, migration, precipitaion and concentration of ore-forming elements. Each member of the ternary system plays a different role in metallogenesis, having marvellous functional division of work. of these three members main control factor is alkali metal, whereas silica and acid are constrained by alkali. Acidic matter (including silica) and ore-forming elements are derivatives from activities of alkali metals

  9. Li2Sr4B12O23: A new alkali and alkaline-earth metal mixed borate with [B10O18]6− network and isolated [B2O5]4− unit

    International Nuclear Information System (INIS)

    A novel ternary lithium strontium borate Li2Sr4B12O23 crystal with size up to 20 mm×10 mm×4 mm has been grown via the top-seeded solution growth method below 730 °C. Single-crystal XRD analyses showed that Li2Sr4B12O23 crystallizes in the monoclinic space group P21/c with a=6.4664(4) Å, b=8.4878(4) Å, c=15.3337(8) Å, β=102.02(3)°, Z=2. The crystal structure is composed of [B10O18]6− network and isolated [B2O5]4− unit. The IR spectrum further confirmed the presence of both BO3 and BO4 groups. TG-DSC and Transmission spectrum were reported. Band structures and density of states were calculated. - Graphical abstract: A new phase, Li2Sr4B12O23, has been discovered in the ternary M2O–M′O–B2O3 (M=alkali-metal, M′=alkalineearth metal) system. The crystal structure consists of [B10O18]6− network and isolated [B2O5]4− unit. Highlights: ► Li2Sr4B12O23 is a a novel borate discovered in the M2O–M′O–B2O3 (M=alkali-metal, M′=alkaline-earth metal) system. ► Li2Sr4B12O23 crystal structure has a three-dimensional crystal structure with [B10O18]6− network and isolated [B2O5]4− unit. ► Sr1 and Sr2 are located in two different channels constructed by 3∞[B10O18] network.

  10. Simultaneous Synthesis of Dimethyl Carbonate and Poly(ethylene terephthalate) Using Alkali Metals as Catalysts%碱金属化合物催化同时合成碳酸二甲酯和聚对苯二甲酸乙二醇酯

    Institute of Scientific and Technical Information of China (English)

    张丹; 王庆印; 姚洁; 王越; 曾毅; 王公应

    2007-01-01

    Dimethyl carbonate (DMC) and poly(ethylene terephthalate) was simultaneously synthesized by the transesterification of ethylene carbonate (EC) with dimethyl terephthalate (DMT) in this paper. This reaction is an excellent green chemical process without poisonous substance. Various alkali metals were used as the catalysts. The results showed alkali metals had catalytic activity in a certain extent. The effect of reaction condition was also studied. When the reaction was carried out under the following conditions: the reaction temperature 250℃, molar ratio of EC to DMT 3: 1, reaction time 3h, and catalyst amount 0.004 (molar ratio to DMT), the yield of DMC was 68.9%.

  11. Directed reflectivity, long life AMTEC condenser (DRC). Final report of Phase II SBIR program[Alkali Metal ThermoElectric Converter

    Energy Technology Data Exchange (ETDEWEB)

    Hunt, Thomas K.

    2001-09-10

    The Alkali Metal Thermal to Electric Converter (AMTEC) is a static energy conversion device that operates at high thermal to electric conversion efficiencies that are essentially independent of size, have reached 19% and are expected to reach 25% to 30% in 1997. AMTEC systems have been chosen by NASA and DOE for spacecraft applications and have considerable promise for a wide variety of terrestrial applications. Reduction of parasitic heat losses in AMTEC systems related to radiative heat transfer from the hot side to the condenser can make a substantial contribution to system efficiency. Through design, analysis and the fabrication and testing of cells and systems, the proposed program to develop a Directed Reflectivity Condenser (DRC) has investigated the feasibility of an improved AMTEC condenser component. Phase 1 work showed the potential for adding from 4% to 7% to overall system efficiency for identical operating conditions using the concept. A detailed thermal analysis of several DRC capped cell designs was carried out and some of the conditions under which a DRC, used as the condenser at an end cap of a cylindrical converter, can reduce thermal radiation related losses were determined. A model experimental converter was built and tested to compare DRC and planar condenser surfaces. The results of both analysis and experiment indicate that for moderate aspect ratios of a cylindrical, end condensed converter, the DRC can reduce overall thermal losses by up to 4%. The initial effort in Phase 2 extended the analysis to a novel 150 watt radial AMTEC cell design. This analysis indicated that for the effective aspect ratio of this new converter design, the system performance at the 100+ watt level was not significantly improved by use of a DRC type condenser surface. Further analyses however showed that for cylindrical, end-condensed converters, optimized for use with internal radiation shields, the use of DRC surfaces on the side walls of the converter could be

  12. Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)

    Science.gov (United States)

    Tahmasebi, Elham; Shakerzadeh, Ehsan; Biglari, Zeinab

    2016-02-01

    Density functional theory (DFT) calculations have been carried out to study the influence of alkali metals (Li, Na and K) encapsulation within the group III nitrides (B12N12, Al12N12 and Ga12N12) and the group IV carbides (C24, Si12C12and Ge12C12) nanoclusters. The encapsulation of Li, Na and K atoms is found to narrow the HOMO-LUMO gaps of the considered clusters. The electronic properties of these clusters, especially the group III nitrides nanoclusters, are strongly sensitive to interaction with the alkali metals. Moreover it is observed that the encapsulation of alkali metals enhances the first hyperpolarizabilities of B12N12 nanocluster. Surprisingly, due to the alkali metals encapsulation within B12N12 nanocluster, the first hyperpolarizability values are remarkably increased to 8505.49 and 122,503.76 a.u. for Na@B12N12 and K@B12N12, respectively. Also the TD-DFT calculations at both CAM-B3LYP/6-311+G(d) and PBE0/6-311+G(d) levels of theory are also performed to investigate the origin of first hyperpolarizabilities.

  13. Effects of alkali treatments on Ag nanowire transparent conductive films

    Science.gov (United States)

    Kim, Sunho; Kang, Jun-gu; Eom, Tae-yil; Moon, Bongjin; Lee, Hoo-Jeong

    2016-06-01

    In this study, we employ various alkali materials (alkali metals with different base strengths, and ammonia gas and solution) to improve the conductivity of silver nanowire (Ag NW)-networked films. The alkali treatment appears to remove the surface oxide and improve the conductivity. When applied with TiO2 nanoparticles, the treatment appears more effective as the alkalis gather around wire junctions and help them weld to each other via heat emitted from the reduction reaction. The ammonia solution treatment is found to be quick and aggressive, damaging the wires severely in the case of excessive treatment. On the other hand, the ammonia gas treatment seems much less aggressive and does not damage the wires even after a long exposure. The results of this study highlight the effectiveness of the alkali treatment in improving of the conductivity of Ag NW-networked transparent conductive films.

  14. Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi{sub 2}Se{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Ryabishchenkova, A. G., E-mail: ryaange@gmail.com; Otrokov, M. M.; Kuznetsov, V. M.; Chulkov, E. V. [Tomsk State University (Russian Federation)

    2015-09-15

    Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi{sub 2}Se{sub 3} has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results have been discussed in the context of existing experimental data.

  15. Influence of the alkali metal cation on the fragmentation of monensin in ESI-MS/MS Influência de cátions de metais alcalinos sobre a fragmentação de monensina em ESI-MS/MS

    Directory of Open Access Journals (Sweden)

    Norberto Peporine Lopes

    2006-09-01

    Full Text Available The MS/MS fragmentation of the alkali metal complexes of monensin A are studied. The increase in alkali metal ionic radii decreases the ability of the Grob-Wharton fragmentation mechanism to occur and reduces the overall degree of fragmentation. Conversely, the electronegativity of the metal cation is related to the number of fragment ions observed.O presente trabalho relata os estudos de fragmentação por espectrometria de massas seqüencial de complexos formados pela monensina A e uma série de metais alcalinos. Foi observado que o aumento do raio iônico do metal alcalino levou a uma diminuição do mecanismo de fragmentação do tipo Grob-Wharton e ao grau de fragmentação. Por outro lado, a maior eletronegatividade mostrou estar relacionada ao número de fragmentos observados.

  16. Alkalis and Skin.

    Science.gov (United States)

    Greenwood, John E; Tan, Jin Lin; Ming, Justin Choong Tzen; Abell, Andrew D

    2016-01-01

    The aim of this editorial is to provide an overview of the chemical interactions occurring in the skin of our patients on contact with alkaline agents. Strongly basic alkali is highly aggressive and will readily hydrolyze (or cleave) key biological molecules such as lipids and proteins. This phenomenon is known as saponification in the case of lipids and liquefactive denaturation for peptides and proteins. A short section on current first-aid concepts is included. A better understanding of the basic science behind alkali burns will make us better teachers and provide an insight into the urgency needed in treating these common and dangerous chemical injuries. PMID:26182072

  17. Rydberg Matter clusters of alkali metal atoms: the link between meteoritic matter, polar mesosphere summer echoes (PMSE), sporadic sodium layers, polar mesospheric clouds (PMCs, NLCs), and ion chemistry

    CERN Document Server

    Olofson, Frans; Holmlid, Leif

    2010-01-01

    A material exists which links together the influx of meteoritic matter from interplanetary space, the polar mesosphere summer echoes (PMSE), the sporadic sodium layers, the polar mesospheric clouds (PMCs, NLCs), and the observed ion chemistry in the mesosphere. The evidence in these research fields is here analyzed and found to agree well with the properties of Rydberg Matter (RM). This material has been studied with numerous methods in the laboratory. Alkali atoms, mainly Na, reach the mesosphere in the form of interplanetary (meteoritic, cometary) dust. The planar RM clusters NaN usually contain N = 19, 37 or 61 atoms, and have the density of air at 90 km altitude where they float. The diameters of the clusters are 10-100 nm from laboratory high precision radio frequency spectroscopic studies. Such experiments show that RM clusters interact strongly with radar frequencies: this explains the radio frequency heating and reflection studies of PMSE layers. The clusters give the low temperature in the mesosphere...

  18. Spectra of alkali atoms

    International Nuclear Information System (INIS)

    Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

  19. Theory of the late stage of radiolysis of alkali halides

    OpenAIRE

    Dubinko, V. I.; Turkin, A.A.; Vainshtein, D.I.; Hartog, H.W. den

    2000-01-01

    Recent results on heavily irradiated natural and synthetic NaCl crystals give evidence for the formation of large vacancy voids, which were not addressed by the conventional Jain-Lidiard model of radiation damage ill alkali halides. This model was constructed to describe metal colloids and dislocation loops formed in alkali halides during earlier stages of irradiation. We present a theory based on a new mechanism of dislocation climb, which involves the production of Vt centers (self-trapped ...

  20. Alkali promotion of N-2 dissociation over Ru(0001)

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Hammer, Bjørk; Nørskov, Jens Kehlet

    1998-01-01

    Using self-consistent density functional calculations, we show that adsorbed Na and Cs lower the barrier for dissociation of N2 on Ru(0001). Since N2 dissociation is a crucial step in the ammonia synthesis reaction, we explain in this way the experimental observation that alkali metals promote th...... the ammonia synthesis reaction over Ru catalysts. We also show that the origin of this effect is predominantly a direct electrostatic attraction between the adsorbed alkali atoms and the dissociating molecule....

  1. Multi-phase glass-ceramics as a waste form for combined fission products: alkalis, alkaline earths, lanthanides, and transition metals

    International Nuclear Information System (INIS)

    In this study, multi-phase silicate-based glass-ceramics were investigated as an alternate waste form for immobilizing non-fissionable products from used nuclear fuel. Currently, borosilicate glass is the waste form selected for immobilization of this waste stream, however, the low thermal stability and solubility of MoO3 in borosilicate glass translates into a maximum waste loading in the range of 15-20 mass%. Glass-ceramics provide the opportunity to target durable crystalline phases, e.g., powellite, oxyapatite, celsian, and pollucite, that will incorporate MoO3 as well as other waste components such as lanthanides, alkalis, and alkaline earths at levels 2X the solubility limits of a single-phase glass. In addition a glass-ceramic could provide higher thermal stability, depending upon the properties of the crystalline and amorphous phases. Glass-ceramics were successfully synthesized at waste loadings of 42, 45, and 50 mass% with the following glass additives: B2O3, Al2O3, CaO and SiO2 by slow cooling form from a glass melt. Glass-ceramics were characterized in terms of phase assemblage, morphology, and thermal stability. The targeted phases: powellite and oxyapatite were observed in all of the compositions along with a lanthanide borosilicate, and cerianite. Results of this initial investigation of glass-ceramics show promise as a potential waste form to replace single-phase borosilicate glass.

  2. Local structure of alkalis in mixed-alkali borate glass to elucidate the origin of mixed-alkali effect

    Directory of Open Access Journals (Sweden)

    Yomei Tokuda

    2015-12-01

    Full Text Available We report the structural analysis of Na+ and Cs+ in sodium cesium borate crystals and glasses using 23Na and 133Cs magic-angle spinning nuclear magnetic resonance (MAS NMR spectroscopy. The composition dependence of NMR spectra of the borate was similar to that of the silicate: (1 the peak position of cesium borate crystals shifted to upfield for structures with larger Cs+ coordination numbers, (2 the MAS NMR spectra of xNa2O-yCs2O-3B2O3 (x = 0, 0.25, 0.5, 0.75, 1.0, x + y = 1 glass showed that the average coordination number (CN of both the alkali cations decreases with increasing Cs+/(Na+ + Cs+ ratio. However, the degree of decrement in borates is much smaller than that in silicates. We have considered that the small difference in CN is due to 4-coordinated B, because it is electrically compensated by the alkali metal ions resulting in the restriction of having various coordinations of O to alkali metal.

  3. Electrolytic systems and methods for making metal halides and refining metals

    Science.gov (United States)

    Holland, Justin M.; Cecala, David M.

    2015-05-26

    Disclosed are electrochemical cells and methods for producing a halide of a non-alkali metal and for electrorefining the halide. The systems typically involve an electrochemical cell having a cathode structure configured for dissolving a hydrogen halide that forms the halide into a molten salt of the halogen and an alkali metal. Typically a direct current voltage is applied across the cathode and an anode that is fabricated with the non-alkali metal such that the halide of the non-alkali metal is formed adjacent the anode. Electrorefining cells and methods involve applying a direct current voltage across the anode where the halide of the non-alkali metal is formed and the cathode where the non-alkali metal is electro-deposited. In a representative embodiment the halogen is chlorine, the alkali metal is lithium and the non-alkali metal is uranium.

  4. Multi-phase glass-ceramics as a waste form for combined fission products: alkalis, alkaline earths, lanthanides, and transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Crum, Jarrod V.; Turo, Laura A.; Riley, Brian J.; Tang, Ming; Kossoy, Anna

    2012-04-01

    In this study, multi-phase silicate-based glass-ceramics were investigated as an alternate waste form for immobilizing non-fissionable products from used nuclear fuel. Currently, borosilicate glass is the waste form selected for immobilization of this waste stream, however, the low thermal stability and solubility of MoO{sub 3} in borosilicate glass translates into a maximum waste loading in the range of 15-20 mass%. Glass-ceramics provide the opportunity to target durable crystalline phases, e.g., powellite, oxyapatite, celsian, and pollucite, that will incorporate MoO{sub 3} as well as other waste components such as lanthanides, alkalis, and alkaline earths at levels 2X the solubility limits of a single-phase glass. In addition a glass-ceramic could provide higher thermal stability, depending upon the properties of the crystalline and amorphous phases. Glass-ceramics were successfully synthesized at waste loadings of 42, 45, and 50 mass% with the following glass additives: B{sub 2}O{sub 3}, Al{sub 2}O{sub 3}, CaO and SiO{sub 2} by slow cooling form from a glass melt. Glass-ceramics were characterized in terms of phase assemblage, morphology, and thermal stability. The targeted phases: powellite and oxyapatite were observed in all of the compositions along with a lanthanide borosilicate, and cerianite. Results of this initial investigation of glass-ceramics show promise as a potential waste form to replace single-phase borosilicate glass.

  5. Design and Synthesis of Redox-Switched Lariat Ethers and Their Application for Transport of Alkali and Alkaline-Earth Metal Cations Across Supported Liquid Membrane

    Directory of Open Access Journals (Sweden)

    Uma Sharma

    2006-08-01

    Full Text Available A new class of redox-switched anthraquinone derived lariat ethers 1-(1-anthraquinonyloxy 3, 6, 9 trioxaundecane 11-ol (M1, 1-(1-anthraquinonyloxy 3, 6 dioxaoctane 9-ol (M2, 1-(1-anthraquinonyloxy 3 oxapentane 5-ol (M3, 1-(1-anthraquinonyloxy 3 oxapentane 5-butane (M4, 1-(1-anthraquinonyloxy 3, 6 dioxaoctane 9-methane (M5 and 1-(1-anthraquinonyloxy 3 oxapentane 5-methane (M6 have been synthesized and characterized by spectral analysis. These ionophores were used in liquid membrane carrier facilitated transport of main group metal cations across supported liquid membrane (SLM. Cellulose nitrate membrane was used as membrane support. Effect of various parameters such as variation in concentration of metal as well as ionophore, effect of chain length and end group of ionophore have been studied. The sequence of metal ions transported by ionophore M1 is Na+ > Li+ > K+ > Ca2+ > Mg2+ and the order of metal ions transported by ionophores (M2–M6 is Li+ > Na+ > K+ > Ca2+ > Mg2+. Ionophore M1 is selective for Na+, Li+, and K+ and ionophores (M2–M6 are selective for Li+ and Na+.

  6. Alkali Aggregate Reaction in Alkali Slag Cement Mortars

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    By means of "Mortar Bar Method",the ratio of cement to aggregate was kept as a constant 1∶2.25,the water-cement ratio of the mixture was 0.40,and six prism specimens were prepared for each batch of mixing proportions with dimensions of 10×10×60mm3 at 38±2℃ and RH≥95%, the influences of content and particle size of active aggregate, sort and content of alkali component and type of slag on the expansion ratios of alkali-activated slag cement(ASC) mortars due to alkali aggregate reaction(AAR) were studied. According to atomic absorption spectrometry,the amount of free alkali was measured in ASC mortars at 90d.The results show above factors affect AAR remarkably,but no dangerous AAR will occur in ASC system when the amount of active aggregate is below 15% and the mass fraction of alkali is not more than 5% (Na2O).Alkali participated in reaction as an independent component, and some hydrates containing alkali cations were produced, free alkalis in ASC system can be reduced enormously.Moreover,slag is an effective inhibitor, the possibility of generating dangerous AAR in ASC system is much lower at same conditions than that in ordinary Portland cement system.

  7. Natural Alkali Shifts to the Methanol Business

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ Inner Mongolia Yuanxing Natural Alkali Co., Ltd. (Natural Alkali SZ: 000683) established in 1997 is a large chemical enterprise with new energy as its leading business and natural gas chemicals and natural alkali chemicals as the supplement business.

  8. Surprisingly Different Reaction Behavior of Alkali and Alkaline Earth Metal Bis(trimethylsilyl)amides toward Bulky N-(2-Pyridylethyl)-N'-(2,6-diisopropylphenyl)pivalamidine.

    Science.gov (United States)

    Kalden, Diana; Oberheide, Ansgar; Loh, Claas; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias

    2016-07-25

    N-(2,6-Diisopropylphenyl)-N'-(2-pyridylethyl)pivalamidine (Dipp-N=C(tBu)-N(H)-C2 H4 -Py) (1), reacts with metalation reagents of lithium, magnesium, calcium, and strontium to give the corresponding pivalamidinates [(tmeda)Li{Dipp-N=C(tBu)-N-C2 H4 -Py}] (6), [Mg{Dipp-N=C(tBu)-N-C2 H4 -Py}2 ] (3), and heteroleptic [{(Me3 Si)2 N}Ae{Dipp-N=C(tBu)-N-C2 H4 -Py}], with Ae being Ca (2 a) and Sr (2 b). In contrast to this straightforward deprotonation of the amidine units, the reaction of 1 with the bis(trimethylsilyl)amides of sodium or potassium unexpectedly leads to a β-metalation and an immediate deamidation reaction yielding [(thf)2 Na{Dipp-N=C(tBu)-N(H)}] (4 a) or [(thf)2 K{Dipp-N=C(tBu)-N(H)}] (4 b), respectively, as well as 2-vinylpyridine in both cases. The lithium derivative shows a similar reaction behavior to the alkaline earth metal congeners, underlining the diagonal relationship in the periodic table. Protonation of 4 a or the metathesis reaction of 4 b with CaI2 in tetrahydrofuran yields N-(2,6-diisopropylphenyl)pivalamidine (Dipp-N=C(tBu)-NH2 ) (5), or [(thf)4 Ca{Dipp-N=C(tBu)-N(H)}2 ] (7), respectively. The reaction of AN(SiMe3 )2 (A=Na, K) with less bulky formamidine Dipp-N=C(H)-N(H)-C2 H4 -Py (8) leads to deprotonation of the amidine functionality, and [(thf)Na{Dipp-N=C(H)-N-C2 H4 -Py}]2 (9 a) or [(thf)K{Dipp-N=C(H)-N-C2 H4 -Py}]2 (9 b), respectively, are isolated as dinuclear complexes. From these experiments it is obvious, that β-metalation/deamidation of N-(2-pyridylethyl)amidines requires bases with soft metal ions and also steric pressure. The isomeric forms of all compounds are verified by single-crystal X-ray structure analysis and are maintained in solution. PMID:27355970

  9. Use of a radio-frequency resonance circuit in studies of alkali ionization in flames

    International Nuclear Information System (INIS)

    The construction of a radio-frequency resonance system and its use in the study of alkali metal ionization in flames is described. The author re-determines the values of the alkali ionization rate constants for a CO flame with N2 as diluent gas of known temperature using the RF resonance method. (Auth.)

  10. Study of sorption regularities of alkaline and alkali-earth metals cations by sorbents on the basis of zirconium amorphous phosphate

    International Nuclear Information System (INIS)

    In order to obtain the samples of zirconium phosphates in the form of spherical granulation the hydrogel granules of zirconium dioxides were treatment by aqueous solutions of orthophosphoric acid and dihydrophosphate of alkaline metals. Their ion exchange properties were studied by means of potentiometric titration method. The influence of thermal treatment on structural-sorption properties of ion exchangers was studied. It was defined that with temperature increasing of samples treatment their specific surface area decreases, the volume of sorption pores and sorption capacity decreases as well.

  11. Mechanism of the transfer of alkali- and alkaline-earth-metal ions across the nitrobenzene-water interface facilitated by hexa- and octaethylene glycol dodecyl ethers

    International Nuclear Information System (INIS)

    Transfer of Li+, Na+ , K+, Rb+, Ca2+, Sr2+, and Ba2+ ions facilitated by hexa- and octaethylene glycol monododecyl ethers (C12E6 and C12E8) has been studied at the nitrobenzene (NB)- water (W) interface using cyclic voltammetry. When the concentration of C12En (n = 6 or 8) in NB is higher than 1 mM, cyclic voltammograms for all these ions show reversible transfer of ions facilitated by C12En. The current is mainly carried by 1:1 (metal:ligand) complex and is limited by the diffusion of C12En in NB. When the concentration of C12En in NB is lowered to the submillimolar range, the contribution of the adsorption of C12En to the current becomes significant. In the transfer of hydrophilic ions, e.g., Li + and Ca2+, the contribution of the complex with 1:2 (metal:ligand) stoichiometry to the measured current becomes nonnegligible. This 1:2 complex formation becomes pronounced with increasing ligand concentration

  12. Theory of the late stage of radiolysis of alkali halides

    NARCIS (Netherlands)

    Dubinko, V.I.; Turkin, A.A.; Vainshtein, D.I.; Hartog, H.W. den

    2000-01-01

    Recent results on heavily irradiated natural and synthetic NaCl crystals give evidence for the formation of large vacancy voids, which were not addressed by the conventional Jain-Lidiard model of radiation damage ill alkali halides. This model was constructed to describe metal colloids and dislocati

  13. A study of the metal binding capacity of saccharinic acids formed during the alkali catalysed decomposition of cellulosic materials: nickel complexation by glucoisosaccharinic acids and xyloisosaccharinic acids.

    Science.gov (United States)

    Almond, Michael; Belton, Daniel; Humphreys, Paul N; Laws, Andrew P

    2016-06-01

    The stoichiometry of the metal complexes formed between nickel and the ligand β-glucoisosaccharinic acid (β-GISA) and a racemic mixture of enantiomers of xyloisosaccharinic acid (XISA) has been determined at both neutral and alkaline pHs. Bjerrum plots, Job's plots and conductance measurements indicated that for each of the systems one to one Ni(ligand) complexes were formed at near neutral pHs (13) sparingly soluble Ni2(ligand)(OH)4 complexes were formed. The stability constants for the Ni(β-GISA), Ni(α-GISA) and Ni(XISA) complexes formed at neutral pH were determined under identical conditions using polarographic studies. The measured stability constants for Ni(β-GISA) (log10 β = 1.94 ± 0.15) and for Ni(α-GISA)(log10 β = 2.07 ± 0.13) are very similar; the value measured for the Ni(XISA) complex (log10 β = 0.83) was an order of magnitude smaller. The stability constants for the Ni2(Ligand)(OH)4 complexes formed at highly alkaline pHs were determined using the Schubert method. The measured stability constant for Ni2(β-GISA)(OH)4 (log10 β = 30.6 ± 0.5) was an order of magnitude bigger than the value for Ni2(α-GISA)(OH)4 (log10 β = 29.0 ± 0.5) measured under identical conditions. Attempts to measure the stability constant for Ni2(XISA)(OH)4 were unsuccessful; Ni2(XISA)(OH)4 complexes were not present in significant amounts at high pH to allow the log10β value to be determined by the Schubert method. PMID:27107221

  14. Investigation of solid surfaces by nuclear spin polarized alkali atoms

    International Nuclear Information System (INIS)

    Nuclear spin polarized alkali atom beams are used to investigate metal surfaces. The surface diffusion of the alkali atoms on the surface results in a randomly fluctuating electric field gradient. The relaxation is measured in dependence of the surface temperature. Using an additional external RF field, also NMR measurement can be performed. Besides some fluctuating components of the EFG which cause the relaxation process, there is also a static part of the EFG. This results in an energy splitting of the nuclear spin states and can be detected by the NMR experiments. (Auth.)

  15. Long range interactions between alkali and alkaline-earth atoms

    CERN Document Server

    Jiang, Jun; Mitroy, J

    2013-01-01

    Dispersion coefficients between the alkali metal atoms (Li-Rb) and alkaline-earth metal atoms (Be-Sr) are evaluated using matrix elements computed from frozen core configuration interaction calculations. Besides dispersion coefficients with both atoms in their respective ground states, dispersion coefficients are also given for the case where one atom is in its ground state and the other atom is in a low lying excited state.

  16. Thermochemical properties of two mixed alkali-alkaline earth metal borates as non-linear optical materials: NaSrBO3 and KSr4B3O9

    International Nuclear Information System (INIS)

    Highlights: • NaSrBO3 and KSr4B3O9 have been synthesized and characterized. • The enthalpies of solution of title two borates in 1 mol · dm−3 HCl(aq) were measured. • The enthalpies of solution of NaCl(s) in [HCl + H3BO3 + Sr(OH)2 · 8H2O](aq) were measured. • ΔfHmo for title borates were obtained from measured enthalpies of solution. -- Abstract: Two mixed alkali-alkaline earth metal borates of NaSrBO3 and KSr4B3O9 have been synthesized by high-temperature solid state reaction, which were further characterized by XRD, FT-IR, DTA-TG techniques and chemical analysis. The molar enthalpies of solution of NaSrBO3(s) and KSr4B3O9(s) in 2.00 cm3 of 1 mol · dm−3 HCl(aq), at T = 298.15 K were measured to be −(206.84 ± 0.43) kJ · mol−1 and −(494.59 ± 0.53) kJ · mol−1, respectively. The molar enthalpy of solution of NaCl(s) in 2.00 cm3 of {1 mol · dm−3 HCl + H3BO3 + Sr(OH)2 · 8H2O}(aq) mixed solvent at T = 298.15 K was measured to be (5.17 ± 0.02) kJ · mol−1. From these data and with the incorporation of the previously determined enthalpies of solution of H3BO3(s) in HCl(aq) of Sr(OH)2 · 8H2O(s) in (HCl + H3BO3)(aq), and of KCl(s) in {HCl + H3BO3 + Sr(OH)2 · 8H2O}(aq), together with the use of the molar enthalpies of formation for NaCl(s)/KCl(s), Sr(OH)2 · 8H2O(s), H3BO3(s), HCl(aq) and H2O(l), the standard molar enthalpies of formation of NaSrBO3(s) and KSr4B3O9 were calculated to be −(1653.1 ± 1.4) kJ · mol−1 and −(5071.1 ± 3.4) kJ · mol−1 on the basis of the designed thermochemical cycles, respectively

  17. Carbonation of metal silicates for long-term CO2 sequestration

    Science.gov (United States)

    Blencoe, James G; Palmer, Donald A; Anovitz, Lawrence M; Beard, James S

    2014-03-18

    In a preferred embodiment, the invention relates to a process of sequestering carbon dioxide. The process comprises the steps of: (a) reacting a metal silicate with a caustic alkali-metal hydroxide to produce a hydroxide of the metal formerly contained in the silicate; (b) reacting carbon dioxide with at least one of a caustic alkali-metal hydroxide and an alkali-metal silicate to produce at least one of an alkali-metal carbonate and an alkali-metal bicarbonate; and (c) reacting the metal hydroxide product of step (a) with at least one of the alkali-metal carbonate and the alkali-metal bicarbonate produced in step (b) to produce a carbonate of the metal formerly contained in the metal silicate of step (a).

  18. Ultraviolet optical absorption of alkali cyanides and alkali halide cyanides

    International Nuclear Information System (INIS)

    The ultraviolet absorption spectra of alkali cyanide and mixed alkali halide cyanide crystals were measured at temperatures ranging from 300K down to 4.2K. A set of small absorption peaks was observed at energies near 6 eV and assigned to parity forbidden X1Σ+→a'3Σ+ transitions of the CN- molecular ions. It was observed that the peak position depends on the alkali atom while the absorption cross section strongly depends on the halogen and on the CN- concentration of the mixed crystals. These effects are explained in terms of an interaction between the triplet molecular excitons and charge transfer excitons. The experimental data were fit with a coupling energy of a few meV. The coupling mechanism is discussed and it is found to be due to the overlap between the wave functions of the two excitations. (Author)

  19. An equation of state for alkali metals

    Science.gov (United States)

    Arafin, Sayyadul; Singh, Ram N.

    2016-04-01

    Semi-empirical equations of state based on Lindemann's law have been developed to determine the pressure (P) dependence of the melting temperature (Tm) of Li, K, Rb and Cs. The basic inputs are Grüneisen parameter and the bulk modulus. Tm-P variations exhibit maximum melting temperature with concave downwards. The maximum in Tm for Cs is found to occur at pressure of 2.2 GPa whereas for Li, K and Rb it falls in the range of 7-9.5 GPa. The predicted values of Tm as a function of pressure, based on the present empirical relation, fit quite well with the available experimental data. The empirical relation can also be used to extrapolate Tm at higher pressure from the values available at lower pressures.

  20. In situ alkali-silica reaction observed by x-ray microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kurtis, K.E.; Monteiro, P.J.M. [Univ. of California, Berkeley, CA (United States); Brown, J.T.; Meyer-Ilse, W. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    In concrete, alkali metal ions and hydroxyl ions contributed by the cement and reactive silicates present in aggregate can participate in a destructive alkali-silica reaction (ASR). This reaction of the alkalis with the silicates produces a gel that tends to imbibe water found in the concrete pores, leading to swelling of the gel and eventual cracking of the affected concrete member. Over 104 cases of alkali-aggregate reaction in dams and spillways have been reported around the world. At present, no method exists to arrest the expansive chemical reaction which generates significant distress in the affected structures. Most existing techniques available for the examination of concrete microstructure, including ASR products, demand that samples be dried and exposed to high pressure during the observation period. These sample preparation requirements present a major disadvantage for the study of alkali-silica reaction. Given the nature of the reaction and the affect of water on its products, it is likely that the removal of water will affect the morphology, creating artifacts in the sample. The purpose of this research is to observe and characterize the alkali-silica reaction, including each of the specific reactions identified previously, in situ without introducing sample artifacts. For observation of unconditioned samples, x-ray microscopy offers an opportunity for such an examination of the alkali-silica reaction. Currently, this investigation is focusing on the effect of calcium ions on the alkali-silica reaction.

  1. Alkali-Resistant Mechanism of a Hollandite DeNOx Catalyst.

    Science.gov (United States)

    Hu, Pingping; Huang, Zhiwei; Gu, Xiao; Xu, Fei; Gao, Jiayi; Wang, Yue; Chen, Yaxin; Tang, Xingfu

    2015-06-01

    A thorough understanding of the deactivation mechanism by alkalis is of great importance for rationally designing improved alkali-resistant deNOx catalysts, but a traditional ion-exchange mechanism cannot often accurately describe the nature of the deactivation, thus hampering the development of superior catalysts. Here, we establish a new exchange-coordination mechanism on the basis of the exhaustive study on the strong alkali resistance of a hollandite manganese oxide (HMO) catalyst. A combination of isothermal adsorption measurements of ammonia with X-ray absorption near-edge structure spectra and X-ray photoelectron spectra reveals that alkali metal ions first react with protons from Brønsted acid sites of HMO via the ion exchange. Synchrotron X-ray diffraction patterns and extended X-ray absorption fine structure spectra coupled with theoretical calculations demonstrate that the exchanged alkali metal ions are subsequently stabilized at size-suitable cavities in the HMO pores via a coordination model with an energy savings. This exchange-coordination mechanism not only gives a wholly convincing explanation for the intrinsic nature of the deactivation of the reported catalysts by alkalis but also provides a strategy for rationally designing improved alkali-resistant deNOx catalysts in general. PMID:25941972

  2. In situ catalytic pyrolysis of lignocellulose using alkali-modified amorphous silica alumina

    NARCIS (Netherlands)

    Zabeti, M.; Nguyen, T. S.; Lefferts, L.; Heeres, H. J.; Seshan, K.

    2012-01-01

    Canadian pinewood was pyrolyzed at 450 degrees C in an Infrared oven and the pyrolysis vapors were converted by passing through a catalyst bed at 450 degrees C. The catalysts studied were amorphous silica alumina (ASA) containing alkali metal or alkaline earth metal species including Na, K, Cs, Mg a

  3. Luminescent decay and spectra of impurity-activated alkali halides under high pressure

    International Nuclear Information System (INIS)

    The effect of high pressure on the luminescence of alkali halides doped with the transition-metal ions Cu+ and Ag+ and the heavy-metal ions In+ and Tl+ was investigated to 140 kbar. Measurement of spectra allowed the prediction of kinetic properties, and the predictions agree with lifetime data

  4. Catalysis using hydrous metal oxide ion exchangers

    Science.gov (United States)

    Dosch, R.G.; Stephens, H.P.; Stohl, F.V.

    1983-07-21

    In a process which is catalyzed by a catalyst comprising an active metal on a carrier, said metal being active as a catalyst for the process, an improvement is provided wherein the catalyst is a hydrous, alkali metal or alkaline earth metal titanate, zirconate, niobate or tantalate wherein alkali or alkaline earth metal cations have been exchanged with a catalytically effective amount of cations of said metal.

  5. Catalysis using hydrous metal oxide ion exchanges

    Science.gov (United States)

    Dosch, Robert G.; Stephens, Howard P.; Stohl, Frances V.

    1985-01-01

    In a process which is catalyzed by a catalyst comprising an active metal on a carrier, said metal being active as a catalyst for the process, an improvement is provided wherein the catalyst is a hydrous, alkali metal or alkaline earth metal titanate, zirconate, niobate or tantalate wherein alkali or alkaline earth metal cations have been exchanged with a catalytically effective amount of cations of said metal.

  6. 气相中碱金属离子与丝氨酸、亮氨酸和赖氨酸五肽复合物的裂解反应%Fragmentation Reactions of Complexes of Alkali Metal Ions with Pentaserine, Pentaleucine and Pentalysine in Gas Phase

    Institute of Scientific and Technical Information of China (English)

    魏王慧; 王青; 储艳秋; 汪日志; 丁传凡

    2014-01-01

    为了探索金属离子对含有不同侧链的多肽气相解离的影响,采用质谱法研究了碱金属离子Li+, Na+, K+, Rb+和Cs+分别与丝氨酸、亮氨酸和赖氨酸五肽(分别简写为S5, L5和K5)形成的复合物的裂解反应.质谱定性结果表明,5种碱金属离子均可以在气相中与丝氨酸、亮氨酸和赖氨酸五肽形成配合比为1:1和2:1的非共价复合物;竞争反应结果表明,随着碱金属离子半径的增加,它们与3种五肽的结合能力逐渐减弱.质谱定量结果表明, K+与丝氨酸、亮氨酸和赖氨酸五肽复合物的结合常数分别为8.94×104,2.83×104和2.50×103 L/mol,表明K+与五肽复合物的结合强度按照丝氨酸、亮氨酸和赖氨酸的顺序依次减小.含不同侧链碱金属离子-五肽复合物的碰撞诱导解离结果表明,复合物的碎裂主要发生在骨架上,丝氨酸五肽复合物最易碎裂,亮氨酸五肽复合物其次,赖氨酸五肽复合物则较难碎裂,且3种复合物的侧链断裂情况也呈现明显差异.此外,研究了Na+与亮氨酸五肽复合物所产生的碎片离子,分析了不同离子之间的来源关系,并以Dunbar的复合物理论模型为依据,推测在碎裂过程中,碱金属离子可能向五肽的碳端或氮端偏移.质谱碎片分析结果表明,在2:1的非共价复合物中,第一个碱金属离子与五肽上4个酰胺键的羰基结合,第二个碱金属离子与五肽的羧基氧原子结合.%For exploring the effects of alkali metal ions on the dissociations of peptides with different side chains in the gas phase, the complexes of Li+, Na+, K+, Rb+ and Cs+ with pentapeptides, Ser-Ser-Ser-Ser-Ser( S5 ) , Leu-Leu-Leu-Leu-Leu ( L5 ) and Lys-Lys-Lys-Lys-Lys ( K5 ) , were chosen to investigate the frag-mentation reaction pathways by mass spectrometry. The experimental results indicated that alkali metal ions and S5, L5, K5 can form 1:1 and 2:1 non-covalent complexes in the gas phase, and the binding

  7. New alkali-metal bidentate borate–malate NaB(DL-C4H4O5)2 and CsB(DL-C4H4O5)2⋅H2O: Effect of cations on the framework structures and macroscopic centricities

    International Nuclear Information System (INIS)

    Graphical abstract: Two novel semiorganic borates NaB(DL-C4H4O5)2 and CsB(DL-C4H4O5)2·H2O display different framework geometries attributable to the size of the alkali-metal cations. NaB(DL-C4H4O5)2 exhibits SHG intensity as high as two times that of KDP. Highlights: • New borate–malate crystals NaB(DL-C4H4O5)2 and CsB(DL-C4H4O5)2⋅H2O have been grown. • They display diverse framework geometries attributable to the size of the cations. • NaB(DL-C4H4O5)2 crystallizes in the noncentrosymmetric monoclinic space group P2. • Both crystals have absorption edges about 220 nm in the UV region. • NaB(DL-C4H4O5)2 exhibits a NLO efficiency of 2 times that of KDP (KH2PO4) standard. -- Abstract: Two new alkali-metal bidenate borate–malate NaB(DL-C4H4O5)2 and CsB(DL-C4H4O5)2⋅H2O have been grown by the facile slow evaporation method through the introduction of acetone as solvent. The crystal structures were determined by single crystal X-ray diffraction. The stoichiometrically equivalent materials crystallize in three-dimensional framework structures and have the same structural unit [B(C4H4O5)2]−. However, both crystals exhibit very diverse framework geometries attributable to the size of the alkali-metal cations, which also leads to the different space groups and macroscopic centricities as proven by SHG test. The noncentrosymmetric NaB(DL-C4H4O5)2 was found to exhibit phase-matchable NLO intensity as high as two times that of KDP standard and a short-wavelength absorption onset at 220 nm. Moreover, both crystals have also been characterized by Infrared spectroscopy and thermogravimetric analysis

  8. On-line alkali monitoring - Part 1

    International Nuclear Information System (INIS)

    As a consequence of the increased knowledge of the environmental impact of combustion based heat and power generation, the use of renewable biofuels will be increased. An obstacle associated to biofuel combustion compared to other fuels is the large release of alkali. Alkali compounds in flue gases are known to cause severe operational problems. Three of the major problems are; fouling of superheating tubes (causing reduced heat transfer and possibly corrosion), agglomeration of the bed material in fluidized beds, and poisoning of SCR catalysts. Yet another alkali related problem arises when, in order to increase the electric efficiency of combustion power plants, combined-cycle technology is used. Alkali vapour present in the fuel gas for the gas turbine is condensed to particles which increase corrosion and erosion of the turbine blades. The research on ash related operational problems has to be extended in order to ensure future use of biofuels in heat and power generation. In all successful research, adequate tools are necessary. To investigate ash related problems the key issue is to be able to perform continuous alkali measurements. This pilot study has investigated the need of continuous alkali measurements, which alkali species are harmful in the different applications and also available instrumentation capable of measuring the specific alkali species. The report gives a short summary presenting alkali related operational problems. In addition a schematic overview is given, showing the alkali species that possibly can exist in various parts of the power plant. 48 refs, 13 figs, 4 tabs

  9. Development and character of gap states on alkali doping of molecular films

    International Nuclear Information System (INIS)

    Here we study the alkali metal induced effects on an ordered and aligned sexiphenyl monolayer on Cu(110) with angle-resolved UV spectroscopy (ARUPS). The caesium (Cs) induced gap states could clearly be identified by orbital tomography, a method based on ARUPS, which allows both the orbital character of these states and the molecular orientation to be determined. We show that with increasing alkali metal dose, doping proceeds in three distinct steps. Initially, Cs decouples the molecular monolayer from the substrate, with emptying of the lowest unoccupied molecular orbital (LUMO) that had been filled on hybridization with the substrate. Further Cs exposure refills the LUMO. Finally a filling of the LUMO + 1 by charge transfer from the alkali metal occurs. Remarkably, although long range order is not preserved and the molecular planes tilt away from the surface, the molecules remain aligned parallel to the [1 1-bar 0] azimuth during the whole doping process. (paper)

  10. Performance characterization of rigid polyurethane foam with refined alkali lignin and modified alkali lignin

    Institute of Scientific and Technical Information of China (English)

    LIU Zhi-ming; YU Fei; FANG Gui-zhen; YANG Hui-jun

    2009-01-01

    The two kinds of rigid polyurethane (PU) foams were prepared with respectively adding the refined alkali lignin and alkali lignin modified by 3-chloro-1,2-epoxypropane to be instead of 15% of the polyether glycol in weight. The indexes of mechanical performance, apparent density, thermal stability and aging resistance were separately tested for the prepared PU foams. The results show that the mechanical property, thermal insulation and thermal stability for PU foam with modified alkali lignin are excellent among two kinds of PU foams and control samples. The additions of the refined alkali lignin and modified alkali lignin to PU foam have little effect on the natural aging or heat aging resistance except for decreasing hot alkali resistance apparently. Additionally, the thermal conductivity of modified alkali lignin PU foam is lowest among two kinds of PU foams and control samples. The alkali lignin PU foam modified by 3-chloro-1,2-epoxypropane could be applied in the heat preservation field.

  11. Thermodynamics Study of Effects of Alkali Metals on Mercury Transformation During Co-combustion of Biomass With Coal%生物质与煤混燃过程中碱金属对汞氧化影响的热力学研究

    Institute of Scientific and Technical Information of China (English)

    余婉璇; 刁永发; 沈恒

    2012-01-01

    针对生物质中C1和碱金属含量高的特点,研究生物质与煤混燃过程中Hg的氧化机制.使用化学热力学软件Chemical Equilibrium with Applications(CEA)建立C/H/O/N/S/C1/K/Na模型,分析碱金属元素K、Na与非金属元素Cl和S的反应,发现1 100K以下Cl仍然主要以HCl形式存在,SO2的含量逐渐减少,碱金属主要以碱金属硫酸盐(A2SO4)的形式存在,这对Hg的氧化反应变得更为有利,同时随着生物质的添加,这种趋势更为明显.同时使用动力学软件Chemkin4.1构建了Hg/C/H/O/N/S/C1/K/Na的化学和气相平衡模型,进一步研究了生物质与煤混燃过程中对Hg氧化的影响.计算结果表明,生物质与煤之比越高,对Hg的氧化越有利,生物质中高含量的C1是促进Hg氧化最主要的因素,而K、Na的存在对Hg的氧化有进一步的促进作用,这进一步证实了热力学计算结果.%The oxidation mechanism of mercury during co-combustion biomass with coal was studied because of the high content of Cl and alkali metal of the biomass. C/H/O/N/S/ Cl/K/Na model was established with chemical thermodynamics software CEA, and the interaction between alkali metals and chlorine or sulfur were analyzed. It is founded that below 1 100K, Cl is still mainly in the form of HC1, the content of SO2 decreases, and the alkali metals exist in the form of alkali sulfate (A2SO4), which will contribute to the oxidation of Hg. And with the addition of biomass, this trend becomes more apparent. Hg/C/H/O/N/S/Cl/Hg/K/Na chemical and phase equilibrium model was established based on previous studies with CHEMKIN 4.1, and the effect of biomass co-firing with coal on Hg oxidation was further studied. Chemical and phase equilibrium calculations results show that the more the ratio of biomass and coal is, the better the oxidation of Hg. The high content of Cl in the biomass is the most important factor to promote Hg oxidation, and the presence of K and Na will further promote Hg oxidation

  12. New hypodiphosphates of the alkali metals: Synthesis, crystal structure and vibrational spectra of the hypodiphosphates(IV) M{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] (M=Rb and Cs)

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Peng [Institut fuer Anorganische und Analytische Chemie der TU Clausthal, Paul-Ernst-Strasse 4, D-38678 Clausthal-Zellerfeld (Germany); Wiegand, Thomas; Eckert, Hellmut [Institut fuer Physikalische Chemie and Graduate School of Chemistry, Westfaelische Wilhelms-Universitaet Muenster, Corrensstr. 28/30, D-48149 Muenster (Germany); Gjikaj, Mimoza, E-mail: mimoza.gjikaj@tu-clausthal.de [Institut fuer Anorganische und Analytische Chemie der TU Clausthal, Paul-Ernst-Strasse 4, D-38678 Clausthal-Zellerfeld (Germany)

    2012-10-15

    The new hypodiphosphates(IV) Rb{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] (1) and Cs{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] (2) were synthesized by soft chemistry reactions from aqueous solutions of hypophosphoric acid and the corresponding heavy alkali-metal carbonates. Their crystal structures were determined by single crystal X-ray diffraction. Both compounds crystallize isotypic in the triclinic space group P-1 with one formula unit in the unit cell. The structures are built up by discrete (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) units in staggered conformation for the P{sub 2}O{sub 6} skeleton and the corresponding alkali-metal cations. In the (H{sub 2}P{sub 2}O{sub 6}){sup 2-} ion the hydrogen atoms are in a 'trans-trans' conformation. O{center_dot}H-O hydrogen bonds between the (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) groups consolidate the structures into a three-dimensional network. The FT-Raman and {sup 31}P and {sup 1}H and MAS NMR spectra of the title compounds have been recorded and interpreted, especially with respect to their assignment to the (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) groups. Thermogravimetric data of 2 have been interpreted in terms of a thermal decomposition model. - Graphical Abstract: The layered compounds Rb{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] and Cs{sub 2}[(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})] have been synthesized and investigated. Both crystallize isotypic. The structures are built up by discrete (H{sub 2}P{sub 2}O{sub 6}){sup 2-} and (H{sub 4}P{sub 2}O{sub 6}) units and the corresponding alkali-metal cations. Highlights: Black-Right-Pointing-Pointer Synthesis and single-crystal structure of new alkali hypodiphosphates. Black-Right-Pointing-Pointer Structures are characterized by [(H{sub 2}P{sub 2}O{sub 6})(H{sub 4}P{sub 2}O{sub 6})]{sup 2-} units and M

  13. Alkali metal and rare earth element evolution of rock-forming minerals from the Gatumba area pegmatites (Rwanda): Quantitative assessment of crystal-melt fractionation in the regional zonation of pegmatite groups

    Science.gov (United States)

    Hulsbosch, Niels; Hertogen, Jan; Dewaele, Stijn; André, Luc; Muchez, Philippe

    2014-05-01

    This study presents a general model for the evaluation of Rayleigh fractional crystallisation as the principal differentiation mechanism in the formation of regionally zoned common and rare-element pegmatites. The magmatic evolution of these systems from a granitic source is reconstructed by means of alkali element and rare earth element (REE) analyses of rock-forming minerals (feldspars, micas and tourmaline), which represent a whole sequence of regional pegmatite zonation. The Gatumba pegmatite field (Rwanda, Central Africa) is chosen as case study area because of its well-developed regional zonation sequence. The pegmatites are spatially and temporally related to peraluminous G4-granites (986 ± 10 Ma). The regional zonation is developed around a G4-granite and the proximal pegmatites grade outwardly into biotite, two-mica and muscovite pegmatites. Rare-element (Nb-Ta-Sn) pegmatites occur most distal from the granite.

  14. Superconductivity in alkali-doped fullerene nanowhiskers.

    Science.gov (United States)

    Takeya, Hiroyuki; Konno, Toshio; Hirata, Chika; Wakahara, Takatsugu; Miyazawa, Kun'ichi; Yamaguchi, Takahide; Tanaka, Masashi; Takano, Yoshihiko

    2016-09-01

    Superconductivity in alkali metal-doped fullerene nanowhiskers (C60NWs) was observed in K3.3C60NWs, Rb3.0C60NWs and Cs2.0Rb1.0C60NWs with transition temperatures at 17, 25 and 26 K, respectively. Almost full shielding volume fraction (~80%) was observed in K3.3C60NWs when subjected to thermal treatment at 200 °C for a duration of 24 h. In contrast, the shielding fraction of Rb3.0C60NWs and Cs2.0Rb1.0C60NWs were calculated to be 8% and 6%, respectively. Here we report on an extensive investigation of the superconducting properties of these AC60NWs (A  =  K3.3, Rb3.0 and Cs2.0Rb1.0). These properties are compared to the ones reported on the corresponding conventional (single-crystal or powder) K-doped fullerene. We also evaluated the critical current densities of these C60NWs using the Bean model under an applied magnetic field up to 50 kOe. PMID:27385220

  15. A new mechanism for radiation damage processes in alkali halides

    OpenAIRE

    Dubinko, V. I.; Turkin, A.A.; Vainshtein, D.I.; Hartog, H.W. den

    1999-01-01

    We present a theory of radiation damage formation in alkali halides based on a new mechanism of dislocation climb, which involves the production of VF centers (self-trapped hole neighboring a cation vacancy) as a result of the absorption of H centers of dislocation lines. We consider the evolution of all experimentally observed extended defects: metal colloids, gas bubbles, and vacancy voids. Voids are shown to arise and grow large due to the reaction between F and VF centers at the surface o...

  16. Determination of Alkali Ions in Biological and Environmental Samples.

    Science.gov (United States)

    Hauser, Peter C

    2016-01-01

    An overview of the common methods for the determination of the alkali metals is given. These are drawn from all of the three principle branches of quantitative analysis and consist mainly of optical atomic spectrometric methods, ion-selective electrodes, and the separation methods of ion-chromatography and capillary electrophoresis. Their main characteristics and performance parameters are discussed. Important specific applications are also examined, namely clinical analysis, single cell analysis, the analysis of soil samples and hydroponic nutrient solutions, as well as the detection of the radioactive (137)Cs isotope. PMID:26860298

  17. A new mechanism for radiation damage processes in alkali halides

    Science.gov (United States)

    Dubinko, V. I.; Turkin, A. A.; Vainshtein, D. I.; den Hartog, H. W.

    1999-12-01

    We present a theory of radiation damage formation in alkali halides based on a new mechanism of dislocation climb, which involves the production of VF centers (self-trapped hole neighboring a cation vacancy) as a result of the absorption of H centers of dislocation lines. We consider the evolution of all experimentally observed extended defects: metal colloids, gas bubbles, and vacancy voids. Voids are shown to arise and grow large due to the reaction between F and VF centers at the surface of halogen bubbles. Voids can ignite a back reaction between the radiolytic products resulting in decomposition of the irradiated material.

  18. Titanium metal obtention by fused salts electrolysis

    International Nuclear Information System (INIS)

    Potassium fluorotitanate dissolved in fused sodium chloride or potassium chloride may be electrolyzed under an inert gas atmosphere. Solid electrolysis products are formed on the cathode which contains titanium metal, sodium chloride, lower fluorotitanates and small quantities of alkali metal fluorotitanate. The extraction of titanium from the electrolysis products may be carried out by aqueous leaching (removal of chloride salts of alkali metals and a certain amount of fluorotitanates). Titanium metal obtained is relatively pure. (Author)

  19. Differential accumulation of mercury and other trace metals in the food web components of a reservoir impacted by a chlor-alkali plant (Flix, Ebro River, Spain): Implications for biomonitoring

    International Nuclear Information System (INIS)

    Comparative studies of biomonitors of trace metal contamination are relatively scarce. We took advantage of a point source pollution in a reservoir (Flix, Spain) to compare trace metal (Hg, Pb, Cd, Se, As, Zn, Cu, Cr) bioaccumulation patterns among 16 food web components. Our results indicate that most organisms are suitable for Hg biomonitoring, whereas other metals are better monitored by only some of them. Biofilms and zebra mussel were the organisms with larger and more diverse biomonitoring capacity. However, we show that using groups of biomonitors increase the scope and strengths of the conclusions and specific goals can be better addressed. We conclude providing an overview of the strengths and weaknesses of the main organisms considered for biomonitoring trace metals in rivers and reservoirs. - Highlights: → We compare many food web components of a reservoir for trace metal bioaccumulation. → Most organisms are suitable for Hg biomonitoring. → Biofilms and zebra mussel showed more general biomonitoring capacity. → Other organisms showed strengths for specific metals or environmental compartments. → The use of a group of biomonitors increases the scope and strengths of conclusions. - The use of a group of biomonitors increases the scope and strengths of conclusions in trace metal biomonitoring.

  20. Potassium-intercalated H2Pc films : Alkali-induced electronic and geometrical modifications

    NARCIS (Netherlands)

    Nilson, K.; Ahlund, J.; Shariati, M. -N.; Schiessling, J.; Palmgren, P.; Brena, B.; Gothelid, E.; Hennies, F.; Huismans, Y.; Evangelista, F.; Rudolf, P.; Gothelid, M.; Martensson, N.; Puglia, C.; Åhlund, J.; Göthelid, E.; Göthelid, M.; Mårtensson, N.

    2012-01-01

    X-ray spectroscopy studies of potassium intercalated metal-free phthalocyanine multilayers adsorbed on Al(110) have been undertaken. Photoelectron spectroscopy measurements show the presence of several charge states of the molecules upon K intercalation, due to a charge transfer from the alkali. In

  1. Advancements in flowing diode pumped alkali lasers

    Science.gov (United States)

    Pitz, Greg A.; Stalnaker, Donald M.; Guild, Eric M.; Oliker, Benjamin Q.; Moran, Paul J.; Townsend, Steven W.; Hostutler, David A.

    2016-03-01

    Multiple variants of the Diode Pumped Alkali Laser (DPAL) have recently been demonstrated at the Air Force Research Laboratory (AFRL). Highlights of this ongoing research effort include: a) a 571W rubidium (Rb) based Master Oscillator Power Amplifier (MOPA) with a gain (2α) of 0.48 cm-1, b) a rubidium-cesium (Cs) Multi-Alkali Multi-Line (MAML) laser that simultaneously lases at both 795 nm and 895 nm, and c) a 1.5 kW resonantly pumped potassium (K) DPAL with a slope efficiency of 50%. The common factor among these experiments is the use of a flowing alkali test bed.

  2. High effective silica fume alkali activator

    Indian Academy of Sciences (India)

    Vladimír Živica

    2004-04-01

    Growing demands on the engineering properties of cement based materials and the urgency to decrease unsuitable ecologic impact of Portland cement manufacturing represent significant motivation for the development of new cement corresponding to these aspects. One category represents prospective alkali activated cements. A significant factor influencing their properties is alkali activator used. In this paper we present a new high effective alkali activator prepared from silica fume and its effectiveness. According to the results obtained this activator seems to be more effective than currently used activators like natrium hydroxide, natrium carbonate, and water glass.

  3. Interaction of alkali and alkaline earth ions with Ochratoxin A

    Energy Technology Data Exchange (ETDEWEB)

    Poor, Miklos [Institute of Laboratory Medicine, University of Pecs, Pecs H-7624 (Hungary); Kunsagi-Mate, Sandor; Matisz, Gergely; Li, Yin; Czibulya, Zsuzsanna [Department of General and Physical Chemistry, University of Pecs, Pecs H-7624 (Hungary); Janos Szentagothai Research Center, Pecs H-7624 (Hungary); Peles-Lemli, Beata [Department of General and Physical Chemistry, University of Pecs, Pecs H-7624 (Hungary); Koszegi, Tamas, E-mail: koszegit@freemail.hu [Institute of Laboratory Medicine, University of Pecs, Pecs H-7624 (Hungary)

    2013-03-15

    The effect of alkali and alkaline earth ions on the chemical equilibrium of mono- and dianionic forms of the mycotoxin Ochratoxin A (OTA) and their bonding onto the surface of Bovine Serum Albumin (BSA) have been investigated by fluorescence spectroscopy and fluorescence polarization techniques. Our results show that alkali metal ions shift the chemical equilibrium towards formation of dianionic form of OTA. Furthermore, the alkaline earth ions can compete with BSA for binding to OTA when these ions are present in millimolar concentrations. Our data also highlight the possibility that the 'free' fraction of OTA (not bound onto the surface of albumin) or at least a part of it is present in cation-bound form in body fluids. These observations are supported by stability constants and quantum-chemical calculations. Among the studied alkaline metal ions magnesium showed the highest affinity towards OTA under physiological conditions. Further research is required to analyze the potential significance of Mg{sup 2+}-OTA complex in cellular uptake and/or elimination of the toxin in the human body. - Highlights: Black-Right-Pointing-Pointer Fluorescence spectroscopy reveals cation-Ochratoxin A (OTA) interactions. Black-Right-Pointing-Pointer Alkali ions shift the equilibrium of OTA to formation of a dianionic structure. Black-Right-Pointing-Pointer Alkaline earth ions directly bind to OTA in the order: Mg{sup 2+}, Ca{sup 2+}, Ba{sup 2+}. Black-Right-Pointing-Pointer Quantum chemical calculations and logK values support our experimental data.

  4. Density of mixed alkali borate glasses: A structural analysis

    International Nuclear Information System (INIS)

    Density of mixed alkali borate glasses has been correlated with the glass structure. It is assumed that in such glasses each alkali oxide associates with a proportional quantity of B2O3. The number of BO3 and BO4 units related to each type of alkali oxide depends on the total concentration of alkali oxide. It is concluded that in mixed alkali borate glasses the volumes of structural units related to an alkali ion are the same as in the corresponding binary alkali borate glass. This reveals that each type of alkali oxide forms its own borate matrix and behaves as if not affected with the presence of the other alkali oxide. Similar conclusions are valid for borate glasses with three types of alkali oxide

  5. Density of mixed alkali borate glasses: A structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Doweidar, H. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt)]. E-mail: hdoweidar@mans.edu.eg; El-Damrawi, G.M. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt); Moustafa, Y.M. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt); Ramadan, R.M. [Glass Research Group, Physics Department, Faculty of Science, Mansoura University, P.O. Box 83, Mansoura 35516 (Egypt)

    2005-05-15

    Density of mixed alkali borate glasses has been correlated with the glass structure. It is assumed that in such glasses each alkali oxide associates with a proportional quantity of B{sub 2}O{sub 3}. The number of BO{sub 3} and BO{sub 4} units related to each type of alkali oxide depends on the total concentration of alkali oxide. It is concluded that in mixed alkali borate glasses the volumes of structural units related to an alkali ion are the same as in the corresponding binary alkali borate glass. This reveals that each type of alkali oxide forms its own borate matrix and behaves as if not affected with the presence of the other alkali oxide. Similar conclusions are valid for borate glasses with three types of alkali oxide.

  6. Long-range interactions between alkali and alkaline-earth atoms

    International Nuclear Information System (INIS)

    Dispersion coefficients between the alkali metal atoms (Li–Rb) and alkaline-earth metal atoms (Be–Sr) are evaluated using matrix elements computed from frozen core configuration interaction calculations. Besides dispersion coefficients with both atoms in their respective ground states, dispersion coefficients are also given for the case where one atom is in its ground state and the other atom is in a low-lying excited state. (paper)

  7. Influence of Engineering Bacteria Quantitative Inspection on Diversity of Anpeng Alkali Mine Resources Exploitation

    OpenAIRE

    Yu Tao

    2016-01-01

    Cadmium (Cd) is a heavy metal pollutant seriously threatening creatures, and highly concentrated Cd in soil severely inhibits the activity of microbial populations. Soil in Anpeng Alkali Mine area in Nanyang city (Henan province) is seriously polluted by heavy metal. Both copper (Cu) and Cd content are found to be over standard, in which, Cu belongs to mild contamination while Cd is a serious contamination. To detect diversity of microbial communities in soil in the process of bioremediation,...

  8. Calcium silicate hydrate: Crystallisation and alkali sorption

    International Nuclear Information System (INIS)

    Homogeneous single C-S-H gels has been prepared for the investigation of alkali binding potential and crystallisation. A distribution coefficient, Rd, was introduced to express the partition of alkali between solid and aqueous phases at 25 deg. C. Rd is independent of alkali hydroxide concentration and depends only on Ca:Si ratio over wide ranges of alkali concentration. The trend of numerical values of Rd indicates that alkali bonding into the solid improves as its Ca:Si ratio decreases. Reversibility is demonstrated, indicating a possibility of constant Rd value of the material. Al has been introduced to form C-A-S-H gels and their alkali sorption properties also determined. Al substituted into C-S-H markedly increases Rd, indicating enhancement of alkali binding. However, the dependence of Rd on alkali concentration is non-ideal with composition. A two-site model for bonding is presented. Crystallisation both under saturated steam and 1 bar vapour pressure has been investigated. It has been shown that heat treatment by saturated steam causes crystallisation of gels. The principal minerals obtained were (i) C-S-H gel and Ca(OH)2 at -55 deg. C, (ii) 1.1 nm tobermorite, jennite and afwillite at 85 -130 deg. C, and (iii) xonotlite, foshagite and hillebrandite at 150-180 deg. C. Properties of crystalline C-S-H were also reported for reversible phase transformation, pH conditioning ability, seeding effect and solubility. At 1 bar pressure, crystallisation is slower than in saturated steam due to lower water activity. Tobermorite-like nanodomains develop during reaction at low Ca/Si ratios. In some Ca-rich compositions, Ca(OH)2 is exsolved and occurs as nano-sized crystallites. (author)

  9. Interactions of hydrogen with alkali promoted Ru/SiO{sub 2} catalysts: A proton NMR study

    Energy Technology Data Exchange (ETDEWEB)

    Ozbay, U.D.

    1994-05-10

    Role of H spillover to the silica support was studied using chemisorption; a strongly bound component of spilled over H was found in the silica support which interfered with accurate measurements of active metal sites via volumetric strong H chemisorption. The volumetric chemisorption technique was modified so that measurement times were reduced from 12--36 h to 1 h. The active Ru surface was characterized means of changes in proton spin counts and NMR Knight shifts vs alkali loading. Na, K blocked the active surface of Ru metal, but Cs was pushed off by H chemisorption. The alkali promoters restricted H mobility on both metal surface and at the metal support interfaces; this is consistent with effects on Fischer-Tropsch synthesis. {sup 1}H NMR was used to study the effect of the active metal and promoter on support hydroxyl groups. The OH group density in the silica support decreased with metal and/or promoter loading, but not on a one-to-one basis; the exchange efficiency of the hydroxyls decreased with atomic size of the alkali metal. An additional downfield proton resonance was detected which was assigned to the alkali hydroxide species in the support.

  10. Research Progresses of New Type Alkali-activated Cementitious Material Catalyst

    Directory of Open Access Journals (Sweden)

    ZHANG Yao-Jun, YANG Meng-Yang, KANG Le, ZHANG Li, ZHANG Ke

    2016-03-01

    Full Text Available Alkali-activated solid aluminosilicate-based cementitious material is one of prospective research fields of advanced inorganic non-metallic materials. Its classification, preparation process, formation mechanism, and potential applications are reviewed in this paper. It is considered that its microstructure and chemical characteristics intensively depend on the raw materials and synthesis conditions. Geopolymers derive from alkali-activated metakaolin or fly ash with low calcium content, while the amorphous calcium silicate hydrate (C-S-H gels root in the chemical-activated solid wastes of granular blast furnace slag, steel slag and other solid aluminosilicate wastes with high calcium contents. Even though durability of alkali-activated cementitious materials as the building structure materials has been widely studied in the past decades, the intrinsic brittleness still restricts their applications in the field of civil and building engineering. Therefore, exploration of a new applied approach is by far the best option. In recent years, many researches report that the alkali-activated cementitious materials are used as novel precursors and catalysts for some kinds of heterogeneous reactions. The latest research progresses on alkali-activated cementitious material-based catalysts are discussed.

  11. Metal Transport across Biomembranes: Emerging Models for a Distinct Chemistry*

    OpenAIRE

    Argüello, José M.; Raimunda, Daniel; González-Guerrero, Manuel

    2012-01-01

    Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive ...

  12. Fabrication and characterization of characteristic luminescent alkali/alkaline earth fluoro boro phosphate glass ceramic materials with some transition metal ions as nucleating agents for the applications in radiation dosimetry

    International Nuclear Information System (INIS)

    The objective of the project is to synthesize CaF2/LiF-B2O3-P2O5 glass materials doped with some transition metal oxides and to study their thermoluminescence (TL) characteristics over a broad range of dose after the characterization of the samples by conventional XRD, SEM techniques and structural analysis of the samples by spectroscopic (IR, optical absorption and ESR) studies. The objectives are further extended to analyze the results of TL in the light of different oxidation states of dopant ions, the dose of ionizing radiation and the topology of the glass network and to comment on suitability of the materials for TL dosimetry

  13. Cementitious binders from activated stainless steel refining slag and the effect of alkali solutions.

    Science.gov (United States)

    Salman, Muhammad; Cizer, Özlem; Pontikes, Yiannis; Snellings, Ruben; Vandewalle, Lucie; Blanpain, Bart; Van Balen, Koen

    2015-04-01

    With an aim of producing high value cementitious binder, stainless steel refining slag containing a high amount of CaO in γ-dicalcium silicate form was activated with NaOH and Na-silicate as well as KOH and K-silicate solutions, followed by steam curing at 80 °C. Higher levels of alkali-silicate in the activating solution resulted in higher cumulative heat suggesting accelerated reaction kinetics. With respect to compressive strength, higher levels of alkali silicate resulted in higher strength and the mortars with Na activator were found to have higher early strength than the ones with K activator. The long term strength was found to be similar, regardless of the alkali metal. Thermogravimetric, QXRD and FTIR analyses showed an increase in the amount of reaction products (C-S-H type) over time, further confirming the reactivity of the crystalline slag. Batch leaching results showed lower leaching of heavy metals and metalloids with K activator compared to the Na activator. These results demonstrate that the alkali type and the ratio of hydroxide to silicates have a significant impact on the hydration and mechanical strength development of the stainless steel slag. The above findings can aid in the recycling and valorization of these type of slags which otherwise end up landfilled. PMID:25577317

  14. Superconductivity in alkali-doped C60

    International Nuclear Information System (INIS)

    Highlight: • Superconductivity in alkali-doped C60 (A3C60) is well described by an s-wave state produced by phonon mediated pairing. • Moderate coupling of electrons to high-frequency shape-changing intra-molecular vibrational modes produces transition temperatures up to 33 K in single-phase material. • The good understanding of pairing in A3C60 offers a paradigm for the development of new superconducting materials. - Abstract: Superconductivity in alkali-doped C60 (A3C60, A = an alkali atom) is well described by an s-wave state produced by phonon mediated pairing. Moderate coupling of electrons to high-frequency shape-changing intra-molecular vibrational modes produces transition temperatures (Tc) up to 33 K in single-phase material. The good understanding of pairing in A3C60 offers a paradigm for the development of new superconducting materials

  15. Life Studies of Metal Films on Beta-Alumina at High Temperature

    Science.gov (United States)

    Williams, R.; Kisor, A.; Fiebig, B.; Cortez, R.; Ryan, M.; Shields, V.; Homer, M.

    2000-01-01

    Applications of metallic films on sodium beta-alumina solid electrolyte (BASE) ceramic in technology for the alkali metal thermal to electric converter (AMTEC) include both electrode and metallization functions.

  16. Metal fluorides

    International Nuclear Information System (INIS)

    Systems formed by fluorides of alkali, alkali earth, rare earth elements, yttrium, zirconium, hafnium, bismuth, antimony are investigated with the aim of preparing new fluoride materials and studying their thermodynamic and other physical and chemical properties. The respective phase diagrams are plotted. On the basis of the research fluoroberyllate glasses with rare earth additions of improved qualities (moisture resistance, crystallization resistance, resistance against radiation up to 100 Mrad) are prepared. The rho-T-x phase diagrams of the systems studied show that many compounds are sublimated congruently at certain temperatures and incongruently - above them. The existence of congruently sublimated compounds and azeotropically sublimated compositions provides for the preparation of uniform optical films. In connection with the search for new materials-luminophores and matrices of optical quantum generators - the fluoride systems of alkali metals and lanthanides are studied; the formation of binary fluorides of M3LnF6, M2LnF5, MLnF4, MLn2F7, MLn3F10 compositions is established. To search for new solid electrolytes, the solid-phase interaction of Sb-and Bi trifluorides with their oxides and alakali metal fluorides is studied. The electric conductivity of the compounds obtained is studied

  17. Spectroscopic (FT-IR, FT-Raman, 1H- and 13C-NMR, Theoretical and Microbiological Study of trans o-Coumaric Acid and Alkali Metal o-Coumarates

    Directory of Open Access Journals (Sweden)

    Małgorzata Kowczyk-Sadowy

    2015-02-01

    Full Text Available This work is a continuation of research on a correlation between the molecular structure and electronic charge distribution of phenolic compounds and their biological activity. The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of trans o-coumaric (2-hydroxy-cinnamic acid was studied. We investigated the relationship between the molecular structure of the tested compounds and their antimicrobial activity. Complementary molecular spectroscopic techniques such as infrared (FT-IR, Raman (FT-Raman, ultraviolet-visible (UV-VIS and nuclear magnetic resonance (1H- and 13C-NMR were applied. Structures of the molecules were optimized and their structural characteristics were calculated by the density functional theory (DFT using the B3LYP method with 6-311++G** as a basis set. Geometric and magnetic aromaticity indices, atomic charges, dipole moments and energies were also calculated. Theoretical parameters were compared to the experimental characteristics of investigated compounds. Correlations between certain vibrational bands and some metal parameters, such as electronegativity, ionization energy, atomic and ionic radius, were found. The microbial activity of studied compounds was tested against Escherichia coli, Bacillus subtilis, Pseudomonas aeruginosa, Staphylococcus aureus, Proteus vulgaris and Candida albicans.

  18. Spectroscopic (FT-IR, FT-Raman, 1H- and 13C-NMR), theoretical and microbiological study of trans o-coumaric acid and alkali metal o-coumarates.

    Science.gov (United States)

    Kowczyk-Sadowy, Małgorzata; Świsłocka, Renata; Lewandowska, Hanna; Piekut, Jolanta; Lewandowski, Włodzimierz

    2015-01-01

    This work is a continuation of research on a correlation between the molecular structure and electronic charge distribution of phenolic compounds and their biological activity. The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of trans o-coumaric (2-hydroxy-cinnamic) acid was studied. We investigated the relationship between the molecular structure of the tested compounds and their antimicrobial activity. Complementary molecular spectroscopic techniques such as infrared (FT-IR), Raman (FT-Raman), ultraviolet-visible (UV-VIS) and nuclear magnetic resonance (1H- and 13C-NMR) were applied. Structures of the molecules were optimized and their structural characteristics were calculated by the density functional theory (DFT) using the B3LYP method with 6-311++G** as a basis set. Geometric and magnetic aromaticity indices, atomic charges, dipole moments and energies were also calculated. Theoretical parameters were compared to the experimental characteristics of investigated compounds. Correlations between certain vibrational bands and some metal parameters, such as electronegativity, ionization energy, atomic and ionic radius, were found. The microbial activity of studied compounds was tested against Escherichia coli, Bacillus subtilis, Pseudomonas aeruginosa, Staphylococcus aureus, Proteus vulgaris and Candida albicans. PMID:25689641

  19. From T2,2@Bmmim to Alkali@T2,2@Bmmim Ivory Ball-like Clusters: Ionothermal Syntheses, Precise Doping, and Photocatalytic Properties.

    Science.gov (United States)

    Du, Cheng-Feng; Li, Jian-Rong; Zhang, Bo; Shen, Nan-Nan; Huang, Xiao-Ying

    2015-06-15

    Presented here are the syntheses, structures, and properties of an In-Sn-Se compound based on a ternary super-supertetrahedral T2,2 cluster nested by Bmmim cations and two of its alkali-doped quaternary analogues. By means of a one-pot ionothermal method, an alkali metal ion (Cs(+) or Rb(+)) could be precisely doped into the central cavity of the cluster, forming an alkali@T2,2@Bmmim quaternary cluster. Remarkably, the undoped compound exhibited excellent stability and visible light photodegradation ability over a wide range of pH, especially in acidic conditions. PMID:26034842

  20. The Additive Coloration of Alkali Halides

    Science.gov (United States)

    Jirgal, G. H.; and others

    1969-01-01

    Describes the construction and use of an inexpensive, vacuum furnace designed to produce F-centers in alkali halide crystals by additive coloration. The method described avoids corrosion or contamination during the coloration process. Examination of the resultant crystals is discussed and several experiments using additively colored crystals are…

  1. Alternative alkali resistant deNOx catalysts

    DEFF Research Database (Denmark)

    Putluru, Siva Sankar Reddy; Kristensen, Steffen Buus; Due-Hansen, Johannes;

    2012-01-01

    Alternative alkali resistant deNOx catalysts were prepared using three different supports ZrO2, TiO2 and Mordenite zeolite. The majority of the catalysts were prepared by incipient wetness impregnation of a commercial support, with vanadium, copper or iron precursor, one catalyst was prepared by...

  2. Positronium impact ionization of Alkali atoms

    CERN Document Server

    Ghosh, D

    2015-01-01

    Target ionization processes of alkali atoms by Positronium impact are investigated. Calculations are performed in the frame work of model potential formalism using the Coulomb distorted eikonal approximation. Interesting qualitative features are noted both in the scattered Ps and the ejected electron distributions in differential as well as double differential levels of the collision cross sections.

  3. Contributions to the mixed-alkali effect in molecular dynamics simulations of alkali silicate glasses

    OpenAIRE

    Lammert, Heiko; Heuer, Andreas

    2005-01-01

    The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main contributions to the mixed--alkali slowdown longer residence times and an increased probability of correlated backjumps are identified. The slowdown is related to the limited accessibility of foreign sites. The mismatch experienced in a foreign site is stronge...

  4. Mercury from chlor-alkali plants: measured concentrations in food product sugar

    OpenAIRE

    Hightower Jane; Wallinga David; Schweitzer Laura; Cornett Charles; Schnoll Roseanne; LeBlanc Blaise; Dufault Renee; Patrick Lyn; Lukiw Walter J

    2009-01-01

    Abstract Mercury cell chlor-alkali products are used to produce thousands of other products including food ingredients such as citric acid, sodium benzoate, and high fructose corn syrup. High fructose corn syrup is used in food products to enhance shelf life. A pilot study was conducted to determine if high fructose corn syrup contains mercury, a toxic metal historically used as an anti-microbial. High fructose corn syrup samples were collected from three different manufacturers and analyzed ...

  5. Charge transfer activation energy for alkali atoms on Re and Ta

    Science.gov (United States)

    Gładyszewski, Longin

    1993-09-01

    Ion and atom desorption energies for five alkali metals on Re and Ta were determined using the ion thermal emission noise method. The activation energies for the charge transfer process in the adsorbed state were calculated using a special energetic balance equation, which describes the surface ionization and thermal desorption effect. Energies for desorption of Li, Na, K, Rb and Cs from Re and Ta surfaces were determined by measuring the time autocorrelation function of the ion thermoemission current fluctuations.

  6. Alkali migration and desorption energies on polycrystalline tungsten at low coverages

    Science.gov (United States)

    Gładyszewski, Longin

    1990-05-01

    This work concerns research on fluctuations (noises) of the ion thermoemission currents of five alkali metals emitted from the tungsten surface. These noises are generated as a result of adsorbate density fluctuations. Adsorbate density fluctuations cause random changes of the work function, which influence the intensity of the emitted ion current. The methods used made it possible to determine the ion desorption energy and the surface diffusion energy for Li, Na, K, Rb and Cs.

  7. Probing alkali metal–π interactions with the side chain residue of tryptophan

    OpenAIRE

    Hu, Jiaxin; Barbour, Leonard J.; Gokel, George W.

    2002-01-01

    Feeble forces play a significant role in the organization of proteins. These include hydrogen bonding, hydrophobic interactions, salt bridge formation, and steric interactions. The alkali metal cation-π interaction is a force of potentially profound importance but its consideration in biology has been limited by the lack of experimental evidence. Our previous studies of cation–π interactions with Na+ and K+ involved the side arms of tryptophan (indole), tyrosine (phenol),...

  8. ALKALI DARKENING AND ITS RELATIONSHIP TO PEROXIDE BLEACHING OF MECHANICAL PULP

    Institute of Scientific and Technical Information of China (English)

    Zhibin He; Yonghao Ni; Eric Zhang

    2004-01-01

    The effect of alkalinity, transition metals and oxygen on alkali darkening of mechanical pulp, and its relations to subsequent peroxide bleaching were investigated. The chromophores generated under mild conditions of an alkaline treatment can be destroyed in a subsequent peroxide stage.Peroxide-resistant chromophores are generated only under severe conditions. The results also show that a short alkaline pretreatment can improve the performance of a peroxide bleaching stage.

  9. ALKALI DARKENING AND ITS RELATIONSHIP TO PEROXIDE BLEACHING OF MECHANICAL PULP

    Institute of Scientific and Technical Information of China (English)

    ZhibinHe; Yon2haoNi; EricZhang_

    2004-01-01

    The effect of alkalinity, transition metals and oxygen on alkali darkening of mechanical pulp, and its relations to subsequent peroxide bleaching were investigated. The chromophores generated under mild conditions of an alkaline treatment can be destroyed in a subsequent peroxide stage. Peroxide-resistant chromophores are generated only under severe conditions. The results also show that a short alkaline pretreatment can improve the performance of a peroxide bleaching stage.

  10. Inlfuence of Mixed Alkali-Alkaline Earth Effect on Alkali Resistance of Medium Temperature Fritted Glaze%混合碱/碱土金属效应对中温熔块釉耐碱性的影响

    Institute of Scientific and Technical Information of China (English)

    秦立邦; 卢希龙; 曹春娥; 陈云霞; 沈华荣; 黄钢

    2014-01-01

    In order to improve the alkali resistance of medium temperature fritted glaze, a large number of experiments were carried out to get a better base fritted glaze. Then, inlfuence of mixed alkali metal effect and mixed alkaline earth metal effect on alkali resistance of the glaze was studied. Results show that mixed alkali effect existed in two alkali metal oxides-Li2O and Na2O. When the Li+/Na+molar ratio was equal to 1, the frit had the best alkali resistance. Calcium oxide had obvious suppression effect on alkali metal oxides. When the CaO/(Li2O+Na2O) molar ratio was equal to 1.22, the frit had the best alkali resistance. For binary mixed alkali metal oxides, when both the molar ratios of CaO/BaO and CaO/MgO were equal to 8.2, the frit had the best alkali resistance, but BaO worked better than MgO. For ternary mixed alkali metal oxides, when the molar ratio of CaO:MgO:BaO was equal to 14:3.3:1, both the frit and fritted glaze had the best alkali resistance.%为了提高中温熔块釉的耐碱性,通过大量实验得到较好的基础熔块釉组成,在此基础上,探讨混合碱金属效应、混合碱土金属效应对熔块耐碱性的影响。结果表明:Li2O和Na2O两种碱金属氧化物存在“混合碱金属效应”,其摩尔比为1时,熔块耐碱性最佳。氧化钙对碱金属(Li2O+Na2O)的压制效应明显,当CaO/(Li2O+Na2O)为1.22时,熔块耐碱性最好。二元碱土金属混合时,CaO/BaO、CaO/MgO摩尔比均为8.2时耐碱性最好,但BaO的效果要大于MgO;三元碱土混合中, CaO∶MgO∶BaO摩尔比为14∶3.3∶1时,熔块耐碱性最高,且此时釉的耐碱性也最强。

  11. The electronic structure of alkali aurides. A four-component Dirac-Kohn-Sham study.

    Science.gov (United States)

    Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; Quiney, Harry M

    2006-04-01

    Spectroscopic constants, including dissociation energies, harmonic and anharmonic vibrational frequencies, and dipole moments, are calculated for the complete alkali auride series (LiAu, NaAu, KAu, RbAu, CsAu). The four-component formulation of relativistic density functional theory has been employed in this study, using the G-spinor basis sets implemented recently in the program BERTHA. The performance of four standard nonrelativistic density functionals employed is investigated by comparing the results with the best available theoretical and experimental data. The present work provides the first theoretical predictions on the molecular properties of RbAu. The intermetallic bond that occurs in the alkali auride series is highly polar and is characterized by a large charge transfer from the alkali metals to gold. The extent of this electron transfer has been investigated using several different charge analysis methods, enabling us to reach some general conclusions on their relative performance. We further report a detailed analysis of the topological properties of relativistic electron density in the bonding region, discussing the features of this approach which characterize the nature of the chemical bond. We have also computed the fully relativistic density for the alkali halides MBr and MI (M = Li, Na, K, Rb, and Cs). The comparative study shows that, on the basis of several topological properties and the variation in bond lengths, the gold atom behaves similarly to a halogen intermediate between Br and I. PMID:16571062

  12. Electroless metal plating of plastics

    Science.gov (United States)

    Krause, Lawrence J.

    1984-01-01

    Process for plating main group metals on aromatic polymers is carried out by the use of a nonaqueous solution of a salt of an alkali metal in a positive valence state and a main group metal in a negative valence state with contact between the solution and polymer providing a redox reaction causing the deposition of the main group metal and the reduction of the polymer. Products from the process exhibit useful decorative and electrical properties.

  13. Effect of alkali lignins with different molecular weights from alkali pretreated rice straw hydrolyzate on enzymatic hydrolysis.

    Science.gov (United States)

    Li, Yun; Qi, Benkun; Luo, Jianquan; Wan, Yinhua

    2016-01-01

    This study investigated the effect of alkali lignins with different molecular weights on enzymatic hydrolysis of lignocellulose. Different alkali lignins fractions, which were obtained from cascade ultrafiltration, were added into the dilute acid pretreated (DAP) and alkali pretreated (AP) rice straws respectively during enzymatic hydrolysis. The results showed that the addition of alkali lignins enhanced the hydrolysis and the enhancement for hydrolysis increased with increasing molecular weights of alkali lignins, with maximum enhancement being 28.69% for DAP and 20.05% for AP, respectively. The enhancement was partly attributed to the improved cellulase activity, and filter paper activity increased by 18.03% when adding lignin with highest molecular weight. It was found that the enhancement of enzymatic hydrolysis was correlated with the adsorption affinity of cellulase on alkali lignins, and the difference in surface charge and hydrophobicity of alkali lignins were responsible for the difference in affinity between cellulase and lignins. PMID:26496216

  14. New alkali metal diphosphates how materials to preserve the security of the environment: CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7) synthesis and crystal structure determination

    Science.gov (United States)

    Chernyatieva, Anastasiya; Filatova, Alyona; Spiridonova, Dariya; Krivovichev, Sergey

    2013-04-01

    In this work we describe preliminary results of the synthesis and of a crystal-chemical study of synthetic phosphates with transition metals. Due to the increasing requirements for environmental safety specialists from various industries, we are searching for sustainable forms of immobilization of hazardous waste during storage. We are also developing a component-based waste for new materials. In our continued exploratory synthesis of compounds containing transition-metals, we were able to produce the new diphosphate phases CsNaCu(P2O7), Rb2Cu(P2O7) and CsNaCo(P2O7). A crystal chemical study has allowed us to identify new phosphates. Crystals of CsNaCu(P2O7) (Phase 1) is orthorhombic, crystallizes in space group Pmn21, with a = 5.147(8), b = 15.126(2), c = 9.717(2) Å, V = 756.20 Å3, R1 = 0.066 and Rb2Cu(P2O7) (Phase 2) is orthorhombic as well, crystallizes in space group Pmcn, with a = 5.183(8), b = 10.096(1), c = 15.146(3) Å, V = 793.55 Å3, R1 = 0.063, they have been obtained by high-temperature reaction of RbNO3, CsNO3, Cu(NO3)2, NaOH and (NH4)4P2O7. Synthetic crystals of the phosphate of copper and rubidium were studied in detail by us on the structures of Rb2Cu(P2O7) and Rb2Cu3(P2O7)2 - new alkali metal copper diphosphates (CHERNYATIEVA et al., 2008). Here we report the synthesis, the structure and the properties of the title compounds and we compare these phases with the previously discovered K2CuP2O7 (ELMAADI et al., 1995) and CsNaMnP2O7 (HUANG et al., 1998). These structures crystallize in other space groups, although their structures are also based on 2-D layers, formed by P2O7 groups combined with polyhedra of the transition metals (CHERNYATIEVA et al., 2012). A crystal chemical study has allowed us to identify even new diphosphates CsNaCu(P2O7) (Phase 3). Crystals of CsNaCoP2O7 is monoclinic, space group P 21/n, with a = 7,424(2), b = 7,648(1), c = 12,931(3)Å, β = 90,71(2)° , V = 734.2(3) Å3 and R1 = 0.060. The structure is based framework of Co

  15. Decalcification resistance of alkali-activated slag

    Energy Technology Data Exchange (ETDEWEB)

    Komljenovic, Miroslav M., E-mail: miroslav.komljenovic@imsi.rs [Institute for Multidisciplinary Research, University of Belgrade, Kneza Viseslava 1, 11030 Belgrade (Serbia); Bascarevic, Zvezdana, E-mail: zvezdana@imsi.bg.ac.rs [Institute for Multidisciplinary Research, University of Belgrade, Kneza Viseslava 1, 11030 Belgrade (Serbia); Marjanovic, Natasa, E-mail: natasa@imsi.bg.ac.rs [Institute for Multidisciplinary Research, University of Belgrade, Kneza Viseslava 1, 11030 Belgrade (Serbia); Nikolic, Violeta, E-mail: violeta@imsi.bg.ac.rs [Institute for Multidisciplinary Research, University of Belgrade, Kneza Viseslava 1, 11030 Belgrade (Serbia)

    2012-09-30

    Highlights: Black-Right-Pointing-Pointer The effects of decalcification on properties of alkali-activated slag were studied. Black-Right-Pointing-Pointer Decalcification was performed by concentrated NH{sub 4}NO{sub 3} solution (accelerated test). Black-Right-Pointing-Pointer Portland-slag cement (CEM II/A-S 42.5 N) was used as a benchmark material. Black-Right-Pointing-Pointer Decalcification led to strength decrease and noticeable structural changes. Black-Right-Pointing-Pointer Alkali-activated slag showed significantly higher resistance to decalcification. - Abstract: This paper analyses the effects of decalcification in concentrated 6 M NH{sub 4}NO{sub 3} solution on mechanical and microstructural properties of alkali-activated slag (AAS). Portland-slag cement (CEM II/A-S 42.5 N) was used as a benchmark material. Decalcification process led to a decrease in strength, both in AAS and in CEM II, and this effect was more pronounced in CEM II. The decrease in strength was explicitly related to the decrease in Ca/Si atomic ratio of C-S-H gel. A very low ratio of Ca/Si {approx}0.3 in AAS was the consequence of coexistence of C-S-H(I) gel and silica gel. During decalcification of AAS almost complete leaching of sodium and tetrahedral aluminum from C-S-H(I) gel also took place. AAS showed significantly higher resistance to decalcification in relation to the benchmark CEM II due to the absence of portlandite, high level of polymerization of silicate chains, low level of aluminum for silicon substitution in the structure of C-S-H(I), and the formation of protective layer of polymerized silica gel during decalcification process. In stabilization/solidification processes alkali-activated slag represents a more promising solution than Portland-slag cement due to significantly higher resistance to decalcification.

  16. Effect of Mineral Admixtures on Alkali-Silica Reaction

    Institute of Scientific and Technical Information of China (English)

    ZHANG Chengzhi; WANG Aiqin

    2008-01-01

    The influence of silica fume,slag and fly ash on alkali-silica reaction under the condition of 70℃ is studied.The results show that silica,slag and fly ash may inhibit alkali-silica reaction only under suitable content.When the content is less than 10%,silica fume does not markedly influence the expansion of alkali-silica reaction.When the content is 15%-20%,silica fume only may delay the expansion of alkali-silica reaction.When the content is 30%-70%,slag may only delay the expansion of alkali-silica reaction,but cannot inhibit the expansion of alkali-silica reaction.When the content is 10%,fly ash does not markedly influence the expansion of alkali-silica reaction.When the content is 20%-30%,fly ash may only delay the expansion of alkali-silica reaction,but cannot inhibit the expansion of alkali-silica reaction.When the content is over 50%,it is possible that fly ash can inhibit effectively alkali-silica reaction.

  17. Methods for synthesizing metal oxide nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Sunkara, Mahendra Kumar; Kumar, Vivekanand; Kim, Jeong H.; Clark, Ezra Lee

    2016-08-09

    A method of synthesizing a metal oxide nanowire includes the steps of: combining an amount of a transition metal or a transition metal oxide with an amount of an alkali metal compound to produce a mixture; activating a plasma discharge reactor to create a plasma discharge; exposing the mixture to the plasma discharge for a first predetermined time period such that transition metal oxide nanowires are formed; contacting the transition metal oxide nanowires with an acid solution such that an alkali metal ion is exchanged for a hydrogen ion on each of the transition metal oxide nanowires; and exposing the transition metal oxide nanowires to the plasma discharge for a second predetermined time period to thermally anneal the transition metal oxide nanowires. Transition metal oxide nanowires produced using the synthesis methods described herein are also provided.

  18. Alkali metals in combustion of biomass with coal

    OpenAIRE

    Glazer, M.P.

    2007-01-01

    Growing demand for energy in the world, depletion of fossil fuels and green house effect require from us to utilize alternative, renewable sources of power. Biomass gained in the last few years more and more attention especially in Europe. Many research programs focused on the various forms of thermal biomass utilization have been launched and successfully accomplished expanding our knowledge and contributing to the, so-called, sustainable development. Utilization of straw, biomass present in...

  19. Ultracold chemistry with alkali-metal-rare-earth molecules

    CERN Document Server

    Makrides, C; Pradhan, G B; Petrov, A; Kendrick, B K; González-Lezana, T; Balakrishnan, N; Kotochigova, S

    2014-01-01

    A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\\Sigma^+$)$ \\to ^6$Li$_2(^1\\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li$_2$Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate ...

  20. Dimensional Reduction in Bose-Condensed Alkali-Metal Vapors

    OpenAIRE

    Salasnich, L.; Parola, A.; Reatto, L.

    2004-01-01

    We investigate the effects of dimensional reduction in atomic Bose-Einstein condensates (BECs) induced by a strong harmonic confinement in the cylindric radial direction or in the cylindric axial direction. The former case corresponds to a transition from 3D to 1D in cigar-shaped BECs, while the latter case corresponds to a transition from 3D to 2D in disc-shaped BECs. We analyze the first sound velocity in axially-homogeneous cigar-shaped BECs and in radially-homogeneous disc-shaped BECs. We...

  1. Platinum-tungsten electrodes for the alkali metal thermoelectric converter

    International Nuclear Information System (INIS)

    Co-sputtered platinum-tungsten AMTEC electrodes have shown high power densities (--0.5 X/cm/sup 2/) after operation at --1180 K for periods up to 93 hours. After a brief period (--20 hours) of power density decline from initial values as high as 0.7 W/cm/sup 2/, power is constant or increases slowly with time. Electrodes before and after AMTEC operation have low porosity, suggesting that mass transport does not depend solely on gas-phase diffusion. Model system studies have included synthesis of a platinum-sodium compound, Pt/sub x/Na; determination of the temperature dependence of the open circuit potential of a test cell Na/sub iota//sodium beta''-alumina/Pt/sub x/Na, Pt; and study of the properties of pure platinum electrodes. These studies show that Pt/sub x/Na is thermodynamically stable up to high temperatures (>900K), but is not generally stable at the low sodium activities calculated for AMTEC electrodes under typical operating conditions. Surface diffusion enhanced transport is suggested by these results

  2. Nanoconfined Alkali-metal borohydrides for Reversible Hydrogen Storage

    NARCIS (Netherlands)

    Ngene, P.

    2012-01-01

    Hydrogen has been identified as a promising energy carrier. Its combustion is not associated with pollution when generated from renewable energy sources like solar and wind. The large-scale use of hydrogen for intermittent energy storage and as a fuel for cars can contribute to the realization of a

  3. Near-threshold photodetachment of heavy alkali-metal anions

    International Nuclear Information System (INIS)

    We calculate near-threshold photodetachment cross sections for Rb-, Cs-, and Fr- using the Pauli equation method with a model potential describing the effective electron-atom interaction. Parameters of the model potential are fitted to reproduce ab initio scattering phase shifts obtained from Dirac R-matrix calculations. Special care is taken to formulate the boundary conditions near the atomic nucleus for solving the Pauli equation, based on the analytic solution of the Dirac equation for a Coulomb potential. We find a 3P1o resonance contribution to the photodetachment cross section of Rb-, Cs-, and Fr- ions. Our calculated total photodetachment cross sections for Cs agree with experiments after tuning the resonance position by 2.4 meV. For Rb- and Fr- the resonance contribution is much smaller than for Cs. We therefore also provide angle-differential cross sections and asymmetry parameters which are much more sensitive to the resonant contribution than total cross sections

  4. Kinetics of electrochemical scandium reduction in molten alkali metal chlorides

    International Nuclear Information System (INIS)

    The mechanism has been studied and kinetic parameters ascertained for Sc3+ ions reduction in eutectic melt of NaCl-KCl-CsCl at temperatures from 817 to 928 K using the methods of cyclic voltametry, chronopotentiometry and chronoamperometry. Temperature dependence of diffusion factor, equilibrium constant and dissociation rate constant of the complexes have been determined

  5. Alkali metals in combustion of biomass with coal

    NARCIS (Netherlands)

    Glazer, M.P.

    2007-01-01

    Growing demand for energy in the world, depletion of fossil fuels and green house effect require from us to utilize alternative, renewable sources of power. Biomass gained in the last few years more and more attention especially in Europe. Many research programs focused on the various forms of therm

  6. Interactions of alkali metals and electrolyte with cathode carbons

    Energy Technology Data Exchange (ETDEWEB)

    Naas, Tyke

    1997-12-31

    The Hall-Heroult process for electrolytic reduction of alumina has been the only commercial process for production of primary aluminium. The process runs at high temperature and it is important to minimize the energy consumption. To save energy it is desirable to reduce the operating temperature. This can be achieved by adding suitable additives such as LiF or KF to the cryolitic electrolyte. This may conflict with the objective of extending the lifetime of the cathode linings of the cell as much as possible. The thesis investigates this possibility and the nature of the interactions involved. It supports the hypothesis that LiF-additions to the Hall-Heroult cell electrolyte is beneficial to the carbon cathode performance because the diminished sodium activity reduces the sodium induced stresses during the initial period of electrolysis. The use of KF as an additive is more dangerous, but the results indicate that additions up to 5% KF may be tolerated in acidic melts with semigraphitic or graphitic cathodes with little risk of cathode problems. 153 refs., 94 figs., 30 tabs.

  7. Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

    Directory of Open Access Journals (Sweden)

    Dieter Cremer

    2008-06-01

    Full Text Available The bonding situation in mercury-alkali diatomics HgA (2Σ+ (A = Li, Na, K, Rb has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC, CCSD(T, and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated De values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the De values of HgA+(1Σ+ diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed.

  8. CONTRIBUTION TO THE STUDY OF HYDROXYMETYLATION REACTION OF ALKALI LIGNIN

    OpenAIRE

    Teodor Malutan; Raluca Nicu; Valentin I. Popa

    2008-01-01

    The hydroxymethylation of alkali lignin with formaldehyde in alkaline solution was studied. The influence of reaction conditions of the hydroxymethylation of alkali lignin was followed by modifying the temperature, time, and the ratios of NaOH to lignin and CH2O to lignin. Three different types of alkali lignin were utilized. The reaction was followed by total consumption of formaldehyde, and the resulting products were characterized through FTIR-spectra, thermogravimetry analysis, ash and mo...

  9. Theoretical Investigation on Structures and Nonlinear Optical Properties of the Alkalis and Low Coordination Acenes Salt

    International Nuclear Information System (INIS)

    The alkalis and low coordination acenes salts alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) were designed to investigate the effect of the increasing atomic number of alkali metals and the number n of conjugated benzenoid rings on the nonlinear optical responses. Alkalis Li, Na and K were selected herein, and both DFT (M05-2X, M06-2X and PBE0) and MP2 methods and 6-311+G(D) basis set are employed to optimize geometrical structures and to calculate the polarizability (alpha/sub 0/) and first hyperpolarizability (beta/sub vec/) of the alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3). Results show that the alpha/sub 0/ values of alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) increase with increasing number of n conjugated benzenoid rings and the atomic number of alkali metals and beta/sub vec/ values of alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) are opposite. The beta/sub vec/ values of alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) are increasing remarkably (397.6 au. for alpha-Li at the rate of benzene < 1196.5 au. for alpha-Na at the rate of benzene < 1608.6 au. for alpha-K at the rate of benzene and tending to decease with increasing number of n by M06-2X method. Our present research may be favorable to the development of excellent nonlinear optical (NLO) materials. (author)

  10. Durability of Alkali Activated Blast Furnace Slag

    Science.gov (United States)

    Ellis, K.; Alharbi, N.; Matheu, P. S.; Varela, B.; Hailstone, R.

    2015-11-01

    The alkali activation of blast furnace slag has the potential to reduce the environmental impact of cementitious materials and to be applied in geographic zones where weather is a factor that negatively affects performance of materials based on Ordinary Portland Cement. The scientific literature provides many examples of alkali activated slag with high compressive strengths; however research into the durability and resistance to aggressive environments is still necessary for applications in harsh weather conditions. In this study two design mixes of blast furnace slag with mine tailings were activated with a potassium based solution. The design mixes were characterized by scanning electron microscopy, BET analysis and compressive strength testing. Freeze-thaw testing up to 100 freeze-thaw cycles was performed in 10% road salt solution. Our findings included compressive strength of up to 100 MPa after 28 days of curing and 120 MPa after freeze-thaw testing. The relationship between pore size, compressive strength, and compressive strength after freeze-thaw was explored.

  11. Pathways of birnessite formation in alkali medium

    Institute of Scientific and Technical Information of China (English)

    FENG Xionghan; TAN Wenfeng; LIU Fan; HUANG Qiaoyun; LIU Xiangwen

    2005-01-01

    Birnessite is a common weathering and oxidation product of manganese-bearing rocks. An O2 oxidation procedure of Mn(OH)2 in the alkali medium has been used to synthesize birnessite. Fast and powder X-ray diffraction (XRD), transmission electron microscopy (TEM), electron diffraction (ED), energy dispersed X-ray analysis (EDAX), infrared spectroscopy (IR) techniques and chemical composition analysis, Eh-pH equilibrium diagram approaches were employed to investigate the reaction process and pathways of birnessite formation. Results showed that the process of the birnessite formation could be divided into four stages: (1) formation stage for hausmannite and feitknechtite, (2) stage of transformation of hausmannite and feitknechtite to buserite, (3) buserite crystal growing stage, and (4) stage of conversion of buserite into birnessite. Mn(OH)2 was mainly present as amorphous state only for a short initial time of oxidation reaction. In the oxidation process, buserite formed following two pathways by recrystallization after dissolution of the intermediates, and the transformations of the minerals depended on the Eh determined by the dissolved O2 concentration on their surfaces. The results are fundamental in further exploration on the mechanism of birnessite formation in the alkali medium. A great practical significance would also be expected with respect to the areas of material sciences.

  12. Alkali absorption and citrate excretion in calcium nephrolithiasis

    Science.gov (United States)

    Sakhaee, K.; Williams, R. H.; Oh, M. S.; Padalino, P.; Adams-Huet, B.; Whitson, P.; Pak, C. Y.

    1993-01-01

    The role of net gastrointestinal (GI) alkali absorption in the development of hypocitraturia was investigated. The net GI absorption of alkali was estimated from the difference between simple urinary cations (Ca, Mg, Na, and K) and anions (Cl and P). In 131 normal subjects, the 24 h urinary citrate was positively correlated with the net GI absorption of alkali (r = 0.49, p mEq/day). Both urinary citrate and net GI alkali absorption increased, yielding a significantly positive correlation (r = 0.62, p reduced citrate excretion was largely dietary in origin as a result of low net alkali absorption (from a probable relative deficiency of vegetables and fruits or a relative excess of animal proteins).

  13. Performance of Straight Steel Fibres Reinforced Alkali Activated Concrete

    Science.gov (United States)

    Faris, Meor Ahmad; Bakri Abdullah, Mohd Mustafa Al; Nizar Ismail, Khairul; Muniandy, Ratnasamy; Putra Jaya, Ramadhansyah

    2016-06-01

    This paper focus on the performance of alkali activated concrete produced by using fly ash activated by sodium silicate and sodium hydroxide solutions. These alkali activated concrete were reinforced with straight steel fibres with different weight percentage starting from 0 % up to 5 %. Chemical composition of raw material in the production alkali activated concrete which is fly ash was first identified by using X-ray fluorescence. Results reveal there have an effect of straight steel fibres inclusion to the alkali activated concrete. Highest compressive strength of alkali activated concrete which is 67.72 MPa was obtained when 3 % of straight fibres were added. As well as flexural strength, highest flexural strength which is 6.78 MPa was obtained at 3 % of straight steel fibres inclusions.

  14. Alternative alkali resistant deNO{sub x} technologies. Appendix 1

    Energy Technology Data Exchange (ETDEWEB)

    Putluru, S.S.R.; Degn Jensen, A.

    2011-07-01

    The increased use of biomass as fuel has created some new challenges to establish SCR flue gas treatment technology. One of these challenges comes from biomass complex chemical composition, which includes potassium shown to have a negative impact on the SCR catalyst. Studies have shown that potassium deactivates SCR catalyst and reduces its ability to reduce NO to N{sub 2}. An attempt was made to protect the SCR catalyst from alkali poisoning by the imposition of a coating on the catalyst surface. Various compounds were coated on a commercial catalyst supplied by Haldor Topsoee A/S and tested for alkali poisoning resistance. These materials were broadly divided as metal oxides, zeolites and other materials. The coated catalysts were exposed to potassium chloride aerosols at 350 deg. C for 650-1200 h. SCR activity, SEM and EDX measurements were performed to analyze the coated catalysts resistance to potassium poisoning. Coated catalysts (Mg, Mg containing compounds and Zeolites) showed appreciable alkali resistivity compared to the uncoated reference catalyst. Coated catalysts showed high potassium concentration at the surface of the coating and low potassium concentration across the cross section when compared to the uncoated reference catalyst. Thus, it is assumed that the coating layer accumulates the potassium at the surface and prevents to penetrate through the catalyst. The overall assessment is that it is possible to protect an SCR catalyst from potassium poisoning by the imposition of coating layer. (Author)

  15. Compare study cellulose/Mn₃O₄ composites using four types of alkalis by sonochemistry method.

    Science.gov (United States)

    Fu, Lian-Hua; Li, Shu-Ming; Bian, Jing; Ma, Ming-Guo; Long, Xing-Luan; Zhang, Xue-Ming; Liu, Shi-Jie

    2015-01-22

    The purpose of this article was to explore the influences of alkalis types on the cellulose/Mn3O4 composites via a sonochemistry method. In this study, cellulose/Mn3O4 composites were successfully fabricated using four types of alkalis (urea (CO(NH2)2), hexamethylenetetramine ((CH2)6N4, HMT), NaOH, and KOH) by an environmentally-friendly sonochemistry method. The phase, shape, thermal stability, and the formation mechanism of the cellulose composites were researched in detail. Experimental results demonstrated that the types of alkalis played an important role in the phase, shape, dispersion, and thermal stability of cellulose/Mn3O4 composites. By thermal treatment of cellulose/Mn3O4 composites at 600°C for 3h in air, the Mn3O4 crystals were obtained. This novel method reported here maybe has a guiding significance for the synthesis of manganese oxide materials and other metal oxides using cellulose as template. PMID:25439907

  16. Alkali base triggered intramolecular charge transfer metallogels based on symmetrical A-π-D-chiral-D-π-A type ligands.

    Science.gov (United States)

    Dixit, Manish Kumar; Pandey, Vinay Kumar; Dubey, Mrigendra

    2016-04-13

    Three l-tartaric acid based symmetrical A-π-D-chiral-D-π-A type structural isomeric nitrobenzylidenes () have been synthesized with intent to achieve isomer specific metallogels with intramolecular charge transfer properties. Alkali metal ions in these systems not only trigger charge transfer but also play a vital role in gelation. The presence of intramolecular rather than intermolecular charge transfer as well as aggregation has been well established by various kinds of experiments using UV-vis, CD, (1)H NMR, DFT and crystallography techniques. The role of alkali metal ions in triggering ICT was proved by titration with their respective crown ethers. Notably, Na(+) afforded twisted fiber morphology whilst Li(+) gave merely long range fibers. The true gel phase material was proved by detailed rheological studies. PMID:26974120

  17. Morphological and chemical characterisation of biomimetic bone like apatite formation on alkali treated Ti6Al4V titanium alloy

    Energy Technology Data Exchange (ETDEWEB)

    Faure, J. [INSERM-ERM 0203, Laboratoire de Microscopie Electronique, 21, rue Clement Ader, 51685 Reims, Cedex 02 (France); Balamurugan, A., E-mail: abmurugan@yahoo.co.in [INSERM-ERM 0203, Laboratoire de Microscopie Electronique, 21, rue Clement Ader, 51685 Reims, Cedex 02 (France); Department of Ceramics and Glass Engineering, University of Aveiro, CICECO, 3810-193 Aveiro (Portugal); Benhayoune, H. [INSERM-ERM 0203, Laboratoire de Microscopie Electronique, 21, rue Clement Ader, 51685 Reims, Cedex 02 (France); Torres, P. [Department of Ceramics and Glass Engineering, University of Aveiro, CICECO, 3810-193 Aveiro (Portugal); Balossier, G. [INSERM-ERM 0203, Laboratoire de Microscopie Electronique, 21, rue Clement Ader, 51685 Reims, Cedex 02 (France); Ferreira, J.M.F. [Department of Ceramics and Glass Engineering, University of Aveiro, CICECO, 3810-193 Aveiro (Portugal)

    2009-05-05

    The present study is an attempt to enhance the apatite-forming ability of titanium metal induced by the alkaline (NaOH) treatment. A cell free culture medium, acellular DMEM solution was utilised to develop bone-like apatite on alkali-treated titanium alloy surface. The main advantage of this process is the development of bone like apatite with essential trace elements on the metallic substrate by using the DMEM culture medium as a soaking medium. The formed apatite deposits were investigated by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDXS). The obtained results suggest that the method utilized in this work can be successfully applied to obtain deposition of uniform coatings of crystalline hydroxyapatite on alkali treated titanium substrates.

  18. Morphological and chemical characterisation of biomimetic bone like apatite formation on alkali treated Ti6Al4V titanium alloy

    International Nuclear Information System (INIS)

    The present study is an attempt to enhance the apatite-forming ability of titanium metal induced by the alkaline (NaOH) treatment. A cell free culture medium, acellular DMEM solution was utilised to develop bone-like apatite on alkali-treated titanium alloy surface. The main advantage of this process is the development of bone like apatite with essential trace elements on the metallic substrate by using the DMEM culture medium as a soaking medium. The formed apatite deposits were investigated by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDXS). The obtained results suggest that the method utilized in this work can be successfully applied to obtain deposition of uniform coatings of crystalline hydroxyapatite on alkali treated titanium substrates.

  19. Low-temperature oxidation of alkali overlayers: Ionic species and reaction kinetics

    International Nuclear Information System (INIS)

    Clean and oxidized alkali metal films have been studied using X-ray photoelectron spectroscopy (XPS). Thin films, typically 10 nm thick, of lithium, sodium, potassium, rubidium and cesium have been deposited on silicon substrates and oxidized at 120 K. Plasmon losses were found to dress the primary photo emission structures of the metals’ core lines which confirms the metallic, bulk like nature of the films. The emission from the O 1s core levels was used to determine the chemical composition and the reaction kinetics during the exposure to molecular oxygen at low pressures. Molecular oxide ions O2− and O22− as well as atomic oxygen ions O2− were detected in varying amounts depending on the alkali metal used. Diffusive transport of material in the film is shown to greatly determine the composition of the oxides. Especially, the growth of potassium superoxide is explained by the diffusion of potassium atoms to the surface and growth at the surface in a Deal–Grove like model.

  20. Lighter Alkali hydride and deuteride 1: Electronic properties of pure solids

    International Nuclear Information System (INIS)

    The properties of lighter alkali hydrides of metals which crystallize in the rock-salt structure are discussed. First, the properties of pure crystals which are dominated by the electrons, in particular the energy levels and the eigenstates of the electrons in the absence of lattice defects are considered. After that, the optical properties of the solids excited at photon energies larger than those appropriate to lattice vibration and dominated by the transition of electron from the occupied core and valence levels to the normally empty conduction states, are discussed. 127 refs, 29 figs, 17 tabs

  1. Volcanic Origin of Alkali Halides on Io

    Science.gov (United States)

    Schaefer, L.; Fegley, B., Jr.

    2003-01-01

    The recent observation of NaCl (gas) on Io confirms our earlier prediction that NaCl is produced volcanically. Here we extend our calculations by modeling thermochemical equilibrium of O, S, Li, Na, K, Rb, Cs, F, Cl, Br, and I as a function of temperature and pressure in a Pele-like volcanic gas with O/S/Na/Cl/K = 1.518/1/0.05/0.04/0.005 and CI chondritic ratios of the other (as yet unobserved) alkalis and halogens. For reference, the nominal temperature and pressure for Pele is 1760 plus or minus 210 K and 0.01 bars based on Galileo data and modeling.

  2. Thermoluminescence of alkali halides and its implications

    Science.gov (United States)

    Gartia, R. K.; Rey, L.; Tejkumar Singh, Th.; Basanta Singh, Th.

    2012-03-01

    Trapping levels present in some alkali halides namely NaCl, KCl, KBr, and KI are determined by deconvolution of the thermoluminescence (TL) curves. Unlike most of the studies undertaken over the last few decades, we have presented a comprehensive picture of the phenomenon of TL as an analytical technique capable of revealing the position of the trapping levels present in the materials. We show that for all practical purposes, TL can be described involving only the three key trapping parameters, namely, the activation energy (E), the frequency factor (s), and the order of kinetics (b) even for complex glow curves having a number of TL peaks. Finally, based on these, we logically infer the importance of TL in development and characterization of materials used in dosimetry, dating and scintillation.

  3. Alkali element background reduction in laser ICP-MS

    Directory of Open Access Journals (Sweden)

    C. W. Magee Jr.

    2014-11-01

    Full Text Available Alkali backgrounds in laser ablation ICP-MS analyses can be enhanced by electron-induced ionization of alkali contamination on the skimmer cone, reducing effective detection limits for these elements. Traditionally, this problem is addressed by isolating analyses of high alkali materials onto a designated cone set, or by operating the ICP-MS in a "soft extraction" mode, which reduces the energy of electrons repelled into the potentially contaminated sampling cone by the extraction field. Here we present a novel approach, where we replace the traditional alkali glass tuning standards with synthetic low-alkali glass reference materials. Using this vitreous tuning solution, we find that this approach reduces the amount of alkali contamination produced, halving backgrounds for the heavy alkali elements without any change to analytical procedures. Using segregated cones is still the most effective method for reducing lithium backgrounds, but since the procedures are complimentary both can easily be applied to the routine operations of an analytical lab.

  4. Concrete alkali-silica reaction and nuclear radiation damage

    International Nuclear Information System (INIS)

    The deterioration of concrete by alkali-silica reaction of aggregates (ASR) and the effect of nuclear radiations on the ASR have been reviewed based on our studies on the mechanism of ASR and the effect of nuclear radiations on the resistivity of minerals to alkaline solution. It has been found that the ASR is initiated by the attack of alkaline solution in concrete to silicious aggregates to convert them into hydrated alkali silicate. The consumption of alkali hydroxide by the aggregates induces the dissolution of Ca2+ ions into the solution. The alkali silicate surrounding the aggregates then reacts with Ca2+ ions to convert to insoluble tight and rigid reaction rims. The reaction rim allows the penetration of alkaline solution but prevents the leakage of viscous alkali silicate, so that alkali silicate generated afterward is accumulated in the aggregate to give an expansive pressure enough for cracking the aggregate and the surrounding concrete. The effect of nuclear radiation on the reactivity of quartz and plagioclase, a part of major minerals composing volcanic rocks as popular aggregates, to alkaline solution has been examined for clarifying whether nuclear radiations accelerates the ASR. It has been found that the irradiation of these minerals converts them into alkali-reactive amorphous ones. The radiation dose for plagioclase is as low as 108 Gy, which suggests that the ASR of concrete surrounding nuclear reactors is possible to be accelerated by nuclear radiation. (author)

  5. Study of concentrated metal-ammonia solutions: magnetic properties and non metal-metal transition

    International Nuclear Information System (INIS)

    The magnetic susceptibility of alkali metal-liquid ammonia solutions has been measured in the concentration range where the solutions show a progressive passage toward the metallic state. The Knight shift of the metal nuclei and the nitrogen nucleus have been determined as a function of concentration and temperature, in Na-NH3 and Cs-NH3 solutions. A phenomenological analysis of the transport properties of metal-ammonia solutions is also presented. This analysis permits the presentation of a model for the mechanism of the transition to the metallic state. (author)

  6. Minocycline Inhibits Alkali Burn-Induced Corneal Neovascularization in Mice

    OpenAIRE

    Ou Xiao; Zhao-lian Xie; Bin-wu Lin; Xiao-fang Yin; Rong-biao Pi; Shi-you Zhou

    2012-01-01

    The purpose of this study was to investigate the effects of minocycline on alkali burn-induced corneal neovascularization (CNV). A total of 105 mice treated with alkali burns were randomly divided into three groups to receive intraperitoneal injections of either phosphate buffered saline (PBS) or minocycline twice a day (60 mg/kg or 30 mg/kg) for 14 consecutive days. The area of CNV and corneal epithelial defects was measured on day 4, 7, 10, and14 after alkali burns. On day 14, a histopathol...

  7. Structural and mechanical properties of alkali hydrides investigated by the first-principles calculations and principal component analysis

    Science.gov (United States)

    Settouti, Nadera; Aourag, Hafid

    2016-08-01

    The structural and mechanical properties of alkali hydrides (LiH, NaH, KH, RbH, and CsH) were investigated via first-principles calculations which cover the optimized structural parameters. The density functional theory in combination with the generalized gradient approximation (GGA) were used in this study. From the present study, one could note that alkali hydrides are brittle materials and mechanically stable. It was found that stiffness and shear resistance are greater in LiH than in other hydrides. It is more brittle in nature, and comparatively harder than the other materials under study; it also presents a high degree of anisotropy. The results were then investigated and analyzed with principal component analysis (PCA), which is one of the most common techniques in multivariate analysis, was used to explore the correlations among material properties of alkali hydrides and to study their trends. The alkali hydrides obtained by the first-principles calculations were also compared with the alkaline-earth metal hydrides (BeH2, MgH2, CaH2, SrH2, and BaH2) and discussed in this work.

  8. Electric field-induced softening of alkali silicate glasses

    International Nuclear Information System (INIS)

    Motivated by the advantages of two-electrode flash sintering over normal sintering, we have investigated the effect of an external electric field on the viscosity of glass. The results show remarkable electric field-induced softening (EFIS), as application of DC field significantly lowers the softening temperature of glass. To establish the origin of EFIS, the effect is compared for single vs. mixed-alkali silicate glasses with fixed mole percentage of the alkali ions such that the mobility of alkali ions is greatly reduced while the basic network structure does not change much. The sodium silicate and lithium-sodium mixed alkali silicate glasses were tested mechanically in situ under compression in external electric field ranging from 0 to 250 V/cm in specially designed equipment. A comparison of data for different compositions indicates a complex mechanical response, which is observed as field-induced viscous flow due to a combination of Joule heating, electrolysis and dielectric breakdown

  9. Kinetics of molybdenite oxidizing leaching in alkali medium by ozone

    International Nuclear Information System (INIS)

    On the basis of investigation of the process kinetics proposed is a model of oxidizing leaching of molybdenite in alkali medium while ozonization of the solution by ozoneair mixture. A kinetic equation is derived, that describes experimental data satisfactorily

  10. Alkali-bonded ceramics with hierarchical tailored porosity

    Czech Academy of Sciences Publication Activity Database

    Landi, E.; Medri, V.; Papa, E.; Dědeček, Jiří; Klein, Petr; Benito, P.; Vaccari, A.

    2013-01-01

    Roč. 73, SI (2013), s. 56-64. ISSN 0169-1317 Institutional support: RVO:61388955 Keywords : alkali-bonded ceramics * metalcaolin * geopolymerization parameters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.703, year: 2013

  11. Electric field-induced softening of alkali silicate glasses

    Energy Technology Data Exchange (ETDEWEB)

    McLaren, C.; Heffner, W.; Jain, H. [Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015 (United States); Tessarollo, R.; Raj, R. [Department of Mechanical Engineering, University of Colorado at Boulder, Boulder, Colorado 80309 (United States)

    2015-11-02

    Motivated by the advantages of two-electrode flash sintering over normal sintering, we have investigated the effect of an external electric field on the viscosity of glass. The results show remarkable electric field-induced softening (EFIS), as application of DC field significantly lowers the softening temperature of glass. To establish the origin of EFIS, the effect is compared for single vs. mixed-alkali silicate glasses with fixed mole percentage of the alkali ions such that the mobility of alkali ions is greatly reduced while the basic network structure does not change much. The sodium silicate and lithium-sodium mixed alkali silicate glasses were tested mechanically in situ under compression in external electric field ranging from 0 to 250 V/cm in specially designed equipment. A comparison of data for different compositions indicates a complex mechanical response, which is observed as field-induced viscous flow due to a combination of Joule heating, electrolysis and dielectric breakdown.

  12. Water Content of Lunar Alkali Fedlspar

    Science.gov (United States)

    Mills, R. D.; Simon, J. I.; Wang, J.; Alexander, C. M. O'D.; Hauri, E. H.

    2016-01-01

    Detection of indigenous hydrogen in a diversity of lunar materials, including volcanic glass, melt inclusions, apatite, and plagioclase suggests water may have played a role in the chemical differentiation of the Moon. Spectroscopic data from the Moon indicate a positive correlation between water and Th. Modeling of lunar magma ocean crystallization predicts a similar chemical differentiation with the highest levels of water in the K- and Th-rich melt residuum of the magma ocean (i.e. urKREEP). Until now, the only sample-based estimates of water content of KREEP-rich magmas come from measurements of OH, F, and Cl in lunar apatites, which suggest a water concentration of water content of the magma ocean would have water contents of 320 ppm for the bulk Moon and 1.4 wt % for urKREEP from plagioclase in ferroan anorthosites. Results and interpretation: NanoSIMS data from granitic clasts from Apollo sample 15405,78 show that alkali feldspar, a common mineral in K-enriched rocks, can have approx. 20 ppm of water, which implies magmatic water contents of approx. 1 wt % in the high-silica magmas. This estimate is 2 to 3 orders of magnitude higher than that estimated from apatite in similar rocks. However, the Cl and F contents of apatite in chemically similar rocks suggest that these melts also had high Cl/F ratios, which leads to spuriously low water estimates from the apatite. We can only estimate the minimum water content of urKREEP (+ bulk Moon) from our alkali feldspar data because of the unknown amount of degassing that led to the formation of the granites. Assuming a reasonable 10 to 100 times enrichment of water from urKREEP into the granites produces an estimate of 100-1000 ppm of water for the urKREEP reservoir. Using the modeling of and the 100-1000 ppm of water in urKREEP suggests a minimum bulk silicate Moon water content between 2 and 20 ppm. However, hydrogen loss was likely very significant in the evolution of the lunar mantle. Conclusions: Lunar granites

  13. Alkali absorption and citrate excretion in calcium nephrolithiasis

    Science.gov (United States)

    Sakhaee, K.; Williams, R. H.; Oh, M. S.; Padalino, P.; Adams-Huet, B.; Whitson, P.; Pak, C. Y.

    1993-01-01

    The role of net gastrointestinal (GI) alkali absorption in the development of hypocitraturia was investigated. The net GI absorption of alkali was estimated from the difference between simple urinary cations (Ca, Mg, Na, and K) and anions (Cl and P). In 131 normal subjects, the 24 h urinary citrate was positively correlated with the net GI absorption of alkali (r = 0.49, p < 0.001). In 11 patients with distal renal tubular acidosis (RTA), urinary citrate excretion was subnormal relative to net GI alkali absorption, with data from most patients residing outside the 95% confidence ellipse described for normal subjects. However, the normal relationship between urinary citrate and net absorbed alkali was maintained in 11 patients with chronic diarrheal syndrome (CDS) and in 124 stone-forming patients devoid of RTA or CDS, half of whom had "idiopathic" hypocitraturia. The 18 stone-forming patients without RTA or CDS received potassium citrate (30-60 mEq/day). Both urinary citrate and net GI alkali absorption increased, yielding a significantly positive correlation (r = 0.62, p < 0.0001), with the slope indistinguishable from that of normal subjects. Thus, urinary citrate was normally dependent on the net GI absorption of alkali. This dependence was less marked in RTA, confirming the renal origin of hypocitraturia. However, the normal dependence was maintained in CDS and in idiopathic hypocitraturia, suggesting that reduced citrate excretion was largely dietary in origin as a result of low net alkali absorption (from a probable relative deficiency of vegetables and fruits or a relative excess of animal proteins).

  14. Hypercalcemia in Pregnancy: A Case of Milk-Alkali Syndrome

    OpenAIRE

    Kolnick, Leanne; Harris, Bryan D.; Choma, David P.; Choma, Neesha N.

    2011-01-01

    Milk-alkali syndrome is a rare cause of hypercalcemia characterized by the triad of hypercalcemia, renal insufficiency, and metabolic alkalosis that results from the overconsumption of calcium containing products. In the setting of pregnancy where there is a physiologic increase in calcium absorption, milk-alkali syndrome can be potentially life threatening. We report a case of a 26-year-old woman in her second trimester of pregnancy who presented with 2 weeks of flank pain, nausea, vomiting,...

  15. Utilization of Mineral Wools as Alkali-Activated Material Precursor

    OpenAIRE

    Juho Yliniemi; Paivo Kinnunen; Pasi Karinkanta; Mirja Illikainen

    2016-01-01

    Mineral wools are the most common insulation materials in buildings worldwide. However, mineral wool waste is often considered unrecyclable because of its fibrous nature and low density. In this paper, rock wool (RW) and glass wool (GW) were studied as alkali-activated material precursors without any additional co-binders. Both mineral wools were pulverized by a vibratory disc mill in order to remove the fibrous nature of the material. The pulverized mineral wools were then alkali-activated w...

  16. Oxidative coupling of methane over alkali-promoted simple molybdate catalysts

    International Nuclear Information System (INIS)

    The study of various metal oxides and alkali promoted metal oxide catalysts has received much interest in recent years after the earlier reports of ethylene synthesis through oxidative coupling of methane, and of achieving high selectivities over a Li/MgO catalyst under methane and oxygen cofeed conditions. The addition of promoter ions to several oxide catalysts has been studied to determine the effect of the promoter ion on catalytic activity and selectivity. The authors' work has focused on the use of alkali promoters for a simple molybdate catalyst. MnMoO4. A study of Na, Li, K, Mg, Ba, Mn, Co, Fe, Cu, Zn, and Ni molybdates by Kiwi et al showed that with the exception of NiMoO4, the molybdates were stable for long periods of time under reaction conditions for oxidative coupling. At a conversion level of about 60%, selectivities ranged from 9.8% to 16.6%. The MnMoO4 and K2MnMoO4 molybdates were the least selective catalysts. Another molybdate, PbMoO4, was studied by Baerns et al., with 19% selectivity to C2 hydrocarbons at 1% conversion. An 11.4% conversion to form aldehyde was also reported. In this paper the authors report the characterization and catalytic behavior of MnMoO4 catalysts promoted with either Li, Na, or K in oxidative coupling of methane

  17. High alkali-resistant basalt fiber for reinforcing concrete

    International Nuclear Information System (INIS)

    Highlights: • Doping of basalt fiber with ZrSiO4 increased its alkali resistance. • Alkali treatment results in formation of protective surface layer on fibers. • Morphology and chemical composition of surface layer were investigated. • Mechanical properties of fibers were analyzed by a Weibull distribution. • Zirconia doped basalt fibers demonstrate high performance in concrete. - Abstract: Basalt glasses and fibers with zirconia content in the range from 0 to 7 wt% were obtained using ZrSiO4 as a zirconium source. Weight loss and tensile strength loss of fibers after refluxing in alkali solution were determined. Basalt fiber with 5.7 wt% ZrO2 had the best alkali resistance properties. Alkali treatment results in formation of protective surface layer on fibers. Morphology and chemical composition of surface layer were investigated. It was shown that alkali resistance of zirconia doped basalt fibers is caused by insoluble compounds of Zr4+, Fe3+ and Mg2+ in corrosion layer. Mechanical properties of initial and leached fibers were evaluated by a Weibull distribution. The properties of basalt fibers with ZrSiO4 were compared with AR-glass fibers. The performance of concrete with obtained fibers was investigated

  18. CHEMICAL AND THERMAL STABILITY OF RICE HUSKS AGAINST ALKALI TREATMENT

    Directory of Open Access Journals (Sweden)

    Bwire S. Ndazi

    2008-11-01

    Full Text Available Chemical and thermal stability of rice husks against alkali treatment with 2 to 8% w/v NaOH are presented and discussed in this paper. The thermal stability of the rice husks was examined by using a thermal gravimetric analysis instrument. Chemical stability was evaluated by examining the organic components of rice husks using proximate analysis. The results indicated that the proportion of lignin and hemicellulose in rice husks treated with NaOH ranging from 4 to 8% decreased significantly by 96% and 74%, respectively. The thermal stability and final degradation temperatures of the alkali-treated rice husks were also lowered by 24-26°C due to degradation of hemicellulose and lignin during alkali treatment. Absence of the onset degradation zones in the alkali-treated rice husks was a further indication that hemicellulose and other volatile substances degraded during alkali treatment. This leads to a conclusion that alkali treatment of rice husks with more than 4% NaOH causes a substantial chemical degradation of rice husks, which subsequently decreases their thermal stability.

  19. Preparation and Properties of Alkali Activated Metakaolin-Based Geopolymer

    Directory of Open Access Journals (Sweden)

    Liang Chen

    2016-09-01

    Full Text Available The effective activation and utilization of metakaolin as an alkali activated geopolymer precursor and its use in concrete surface protection is of great interest. In this paper, the formula of alkali activated metakaolin-based geopolymers was studied using an orthogonal experimental design. It was found that the optimal geopolymer was prepared with metakaolin, sodium hydroxide, sodium silicate and water, with the molar ratio of SiO2:Al2O3:Na2O:NaOH:H2O being 3.4:1.1:0.5:1.0:11.8. X-ray diffraction (XRD and Fourier transform infrared spectroscopy (FT-IR were adopted to investigate the influence of curing conditions on the mechanical properties and microstructures of the geopolymers. The best curing condition was 60 °C for 168 h, and this alkali activated metakaolin-based geopolymer showed the highest compression strength at 52.26 MPa. In addition, hollow micro-sphere glass beads were mixed with metakaolin particles to improve the thermal insulation properties of the alkali activated metakaolin-based geopolymer. These results suggest that a suitable volume ratio of metakaolin to hollow micro-sphere glass beads in alkali activated metakaolin-based geopolymers was 6:1, which achieved a thermal conductivity of 0.37 W/mK and compressive strength of 50 MPa. By adjusting to a milder curing condition, as-prepared alkali activated metakaolin-based geopolymers could find widespread applications in concrete thermal protection.

  20. Alkali retention/separation during bagasse gasification: a comparison between a fluidised bed and a cyclone gasifier

    Energy Technology Data Exchange (ETDEWEB)

    Gabra, M. [Lulea University of Technology (Sweden). Div. of Energy Engineering; Energy Technology Centre, Pitea (Sweden); Nordin, A. [Umea University (Sweden). Dept. of Inorganic Chemistry; Ohman, M. [Energy Technology Centre, Pitea (Sweden); Umea University (Sweden). Dept. of Inorganic Chemistry; Kjellstrom, B. [Lulea University of Technology (Sweden). Div. of Energy Engineering

    2001-12-01

    Biomass fuelled integrated gasification/gas turbines (BIG/GTS) have been found to be one of the most promising technologies to maximise electricity output in the sugar industry. However, biomass fuels contain alkali metals (Na and K) which may be released during the gasification processes and cause deleterious effects on the downstream hardware (e.g. the blades of gas turbines). Much research has therefore been focused on different kinds of gas cleaning. Most of these projects are using a fluidised bed gasifier and includes extensive gas cleaning which leads to a high capital investment. Increasing alkali retention/separation during the gasification may lead to improved producer gas quality and reduced costs for gas cleaning. However, very little quantitative information is available about the actual potential of this effect. In the present work, comparative bench-scale tests of bagasse gasification were therefore run in an isothermal fluidised bed gasifier and in a cyclone gasifier to evaluate which gasification process is most attractive as regards alkali retention/separation, and to try to elucidate the mechanisms responsible for the retention. The alkali retention in the fluidised bed gasifier was found to be in the range of 12-4% whereas in the cyclone gasifier the alkali separation was found to be about 70%. No significant coating of the fluidised bed's bed material particles could be observed. The SEM/EDS and the elemental maps of the bed material show that a non-sticky ash matrix consisting of mainly Si, AI and K were distributed in a solid form separated from the particles of bed material. This indicates the formation of a high temperature melting potassium containing silicate phase, which is continuously scavenged and lost from the bed through elutriation. (author)

  1. Alkali-induced nanopatterning of Ag(110) surface mediated by molecular adsorbate

    Energy Technology Data Exchange (ETDEWEB)

    Mercurio, Giuseppe; Willenbockel, Martin; Weiss, Christian; Temirov, Ruslan; Subach, Sergey; Tautz, Stefan [Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich (Germany); JARA-Fundamentals of Future Information Technology (Germany); Bauer, Oliver; Fiedler, Benjamin; Sokolowski, Moritz [Institute for Physical and Theoretical Chemistry, University of Bonn (Germany)

    2011-07-01

    It is known for decades that alkali metals initiate the restructuring of fcc metal surfaces resulting in a composite patterned morphology. On the other hand, co-adsorbed metal atoms and organic molecules often form extended 2D networks due to the metal-molecular coordination reaction. Here we report on a new type of structural modification of the molecule-substrate interface, which is not only restricted to self-assembly of the adsorbed metal atoms and molecules, but it also involves significant morphological reorganization of the metallic surface. In the experiments, potassium atoms are deposited on a monolayer of the long-range ordered PTCDA/Ag(110) phase. Subsequent annealing forces potassium atoms to intercalate under the molecular layer partially unbinding PTCDA from the substrate. The complex interaction between potassium, PTCDA and substrate induces a significant silver mass-transfer and leads to the appearance of 1D stripe-structures of K atoms and PTCDA molecules on a nanopatterned silver surface. Structural and electronic properties of this pattern were studied by means of NIXSW, XPS, LEED and LT-STM.

  2. Inlfuence of the Alkali Treatment of HZSM-5 Zeolite on Catalytic Performance of PtSn-Based Catalyst for Propane Dehydrogenation

    Institute of Scientific and Technical Information of China (English)

    Huang Li; Zhou Shijian; Zhou Yuming; Zhang Yiwei; Xu Jun; Wang Li

    2013-01-01

    The porous material ATZ with micro-mesopore hierarchical porosity was prepared by alkali treatment of parent HZSM-5 zeolite and applied for propane dehydrogenation. The zeolite samples were characterized by XRD, N2-physisorption, and NH3-TPD analysis. The results showed that the alkali treatment can modify the physicochemical prop-erties of HZSM-5 zeolite. In this case, the porous material ATZ showed larger external surface area with less acid sites as compared to the HZSM-5 zeolite. It was found out that the alkali treatment of HZSM-5 zeolite could promote the catalytic performance of PtSn/ATZ catalyst. The possible reason was ascribed to the low acidity of ATZ. Furthermore, the presence of mesopores could reduce the carbon deposits on the metallic surface, which was also favorable for the dehydrogenation reaction.

  3. The reaction dynamics of alkali dimer molecules and electronically excited alkali atoms with simple molecules

    Energy Technology Data Exchange (ETDEWEB)

    Hou, H [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1995-12-01

    This dissertation presents the results from the crossed molecular beam studies on the dynamics of bimolecular collisions in the gas phase. The primary subjects include the interactions of alkali dimer molecules with simple molecules, and the inelastic scattering of electronically excited alkali atoms with O2. The reaction of the sodium dimers with oxygen molecules is described in Chapter 2. Two reaction pathways were observed for this four-center molecule-molecule reaction, i.e. the formations of NaO2 + Na and NaO + NaO. NaO2 products exhibit a very anisotropic angular distribution, indicating a direct spectator stripping mechanism for this reaction channel. The NaO formation follows the bond breaking of O2, which is likely a result of a charge transfer from Na2 to the excited state orbital of O2-. The scattering of sodium dimers from ammonium and methanol produced novel molecules, NaNH3 and Na(CH3OH), respectively. These experimental observations, as well as the discussions on the reaction dynamics and the chemical bonding within these molecules, will be presented in Chapter 3. The lower limits for the bond dissociation energies of these molecules are also obtained. Finally, Chapter 4 describes the energy transfer between oxygen molecules and electronically excited sodium atoms.

  4. Mixed alkali effect on the spectroscopic properties of alkali-alkaline earth oxide borate glasses

    Science.gov (United States)

    Srinivas, G.; Ramesh, B.; Shareefuddin, Md.; Chary, M. N.; Sayanna, R.

    2016-05-01

    The mixed alkali and alkaline earth oxide borate glass with the composition xK2O - (25-x) Li2O-12.5BaO-12.5MgO-50B2O3 (x = 0, 5, 10, 15, 20 and 25mol %) and doped with 1mol% CuO were prepared by the melt quenching technique. From the optical absorption spectra the optical band gap, electronic polarizability(α02-), interaction parameter (A), theoretical and experimental optical basicity (Λ) values were evaluated. From the Electron Paramagnetic Resonance (EPR) spectral data the number of spins (N) and susceptibility (χ) were evaluated. The values of (α02-), and (Λ) increases with increasing of K2O content and electronic polarizability and interaction parameter show opposite behaviuor which may be due to the creation of non-bridging oxygens and expansion of borate network. The reciprocal of susceptibility (1/χ) and spin concentration (N) as a function of K2O content, varied nonlinearly which may be due to creation of non-bridging oxygens in the present glass system. This may be attributed to mixed alkali effect (MAE).

  5. The nonmetal-metal transition in solutions of metals in molten salts

    International Nuclear Information System (INIS)

    Solutions of metals in molten salts present a rich phenomenology: localization of electrons in disordered ionic media, activated electron transport increasing with metal concentration towards a nonmetal-metal (NM-M) transition, and liquid-liquid phase separation. A brief review of progress in the study of these systems is given in this article, with main focus on the NM-M transition. After recalling the known NM-M behaviour of the component elements in the case of expanded fluid alkali metals and mercury and of solid halogens under pressure, the article focuses on liquid metal - molten salt solutions and traces the different NM-M behaviours of the alkalis in their halides and of metals added to polyvalent metal halides. (author). 51 refs, 2 figs

  6. Generation and alteration of the defects induced by particle irradiation and electromagnetic radiation in alkali halogen compounds

    International Nuclear Information System (INIS)

    Interactions between electron beams, CO2 - laser radiation and alkali halogen compound have led to interesting results: 1. The development of two types of F-centre respectively in normal lattice or near the dislocations. 2. The beginning of metal colloids development process at low temperature when a thermal treatment is applied. 3. An experimental confirmation of the Pooley-Hersh model for crystal defects has been brought up. 4. The surface penetration is an explosive process. 5. Surface polygonizations were also investigated. A model has been proposed to describe the destructive channels development within alkali halogen crystals with molecular anions impurities of less than 10 ppm. KCl monocrystals of advanced purity level was prepared for building up passive optical components of strong CO2 lasers. (author)

  7. Utilization of Mineral Wools as Alkali-Activated Material Precursor

    Directory of Open Access Journals (Sweden)

    Juho Yliniemi

    2016-04-01

    Full Text Available Mineral wools are the most common insulation materials in buildings worldwide. However, mineral wool waste is often considered unrecyclable because of its fibrous nature and low density. In this paper, rock wool (RW and glass wool (GW were studied as alkali-activated material precursors without any additional co-binders. Both mineral wools were pulverized by a vibratory disc mill in order to remove the fibrous nature of the material. The pulverized mineral wools were then alkali-activated with a sodium aluminate solution. Compressive strengths of up to 30.0 MPa and 48.7 MPa were measured for RW and GW, respectively, with high flexural strengths measured for both (20.1 MPa for RW and 13.2 MPa for GW. The resulting alkali-activated matrix was a composite-type in which partly-dissolved fibers were dispersed. In addition to the amorphous material, sodium aluminate silicate hydroxide hydrate and magnesium aluminum hydroxide carbonate phases were identified in the alkali-activated RW samples. The only crystalline phase in the GW samples was sodium aluminum silicate. The results of this study show that mineral wool is a very promising raw material for alkali activation.

  8. Low-frequency Raman scattering in alkali tellurite glasses

    Indian Academy of Sciences (India)

    Angelos G Kalampounias

    2008-10-01

    Raman scattering has been employed to study the alkali-cation size dependence and the polarization characteristics of the low-frequency modes for the glass-forming tellurite mixtures, 0.1M2O–0.9TeO2 (M = Na, K, Rb and Cs). The analysis has shown that the Raman coupling coefficient alters by varying the type of the alkali cation. The addition of alkali modifier in the tellurite network leads to the conversion of the TeO4 units to TeO3 units with a varying number of non-bridging oxygen atoms. Emphasis has also been given to the lowfrequency modes and particular points related to the low-frequency Raman phenomenology are discussed in view of the experimental findings.

  9. Oscillation Frequencies for Simultaneous Trapping of Heteronuclear Alkali Atoms

    CERN Document Server

    Kaur, Kiranpreet; Arora, Bindiya

    2016-01-01

    We investigate oscillation frequencies for simultaneous trapping of more than one type of alkali atoms in a common optical lattice. For this purpose, we present numerical results for magic trapping conditions, where the oscillation frequencies for two different kind of alkali atoms using laser lights in the wavelength range 500-1200 nm are same. These wavelengths will be of immense interest for studying static and dynamic properties of boson-boson, boson-fermion, fermion-fermion, and boson-boson-boson mixtures involving different isotopes of Li, Na, K, Rb, Cs and Fr alkali atoms. In addition to this, we were also able to locate a magic wavelength around 808.1 nm where all the three Li, K, and Rb atoms are found to be suitable for oscillating at the same frequency in a common optical trap.

  10. Characterization of alkali-modified soy protein concentrate

    Directory of Open Access Journals (Sweden)

    Barać Miroljub B.

    2005-01-01

    Full Text Available To study the influence of the preparation mode, including mild alkali modification, of soy protein concentrate on soluble protein content and composition, some of its nutritive and functional properties were investigated. Soy protein concentrate prepared by aqueous alcohol leaching was modified in mild alkaline solutions (pH 8.0 at 40, 50 and 60° C for 60 minutes and compared with two principal types of commercial soy protein concentrate. Soluble protein content, composition and properties of soy protein concentrate, as well as their potential use are essentially determined by the preparation mode. Limited mild alkali hydrolysis increased protein solubility by 40-71%, while emulsion stability was increased by 18-56%. Major storage soybean proteins exhibited different stability to alcohol denaturation and mild alkali modification. The most susceptible were acidic -A3 - and -A5- subunits of glycinin.

  11. Thermodynamic modelling of alkali-activated slag cements

    International Nuclear Information System (INIS)

    Highlights: • A thermodynamic modelling analysis of alkali-activated slag cements is presented. • Thermodynamic database describes zeolites, alkali carbonates, C–(N–)A–S–H gel. • Updated thermodynamic model for Mg–Al layered double hydroxides. • Description of phase assemblages in Na2SiO3- and Na2CO3-activated slag cements. • Phase diagrams for NaOH-activated and Na2SiO3-activated slag cements are simulated. - Abstract: This paper presents a thermodynamic modelling analysis of alkali-activated slag-based cements, which are high performance and potentially low-CO2 binders relative to Portland cement. The thermodynamic database used here contains a calcium (alkali) aluminosilicate hydrate ideal solid solution model (CNASH-ss), alkali carbonate and zeolite phases, and an ideal solid solution model for a hydrotalcite-like Mg–Al layered double hydroxide phase. Simulated phase diagrams for NaOH- and Na2SiO3-activated slag-based cements demonstrate the high stability of zeolites and other solid phases in these materials. Thermodynamic modelling provides a good description of the chemical compositions and types of phases formed in Na2SiO3-activated slag cements over the most relevant bulk chemical composition range for these cements, and the simulated volumetric properties of the cement paste are consistent with previously measured and estimated values. Experimentally determined and simulated solid phase assemblages for Na2CO3-activated slag cements were also found to be in good agreement. These results can be used to design the chemistry of alkali-activated slag-based cements, to further promote the uptake of this technology and valorisation of metallurgical slags

  12. Rice proteins, extracted by alkali and α-amylase, differently affect in vitro antioxidant activity.

    Science.gov (United States)

    Wang, Zhengxuan; Liu, Ye; Li, Hui; Yang, Lin

    2016-09-01

    Alkali treatment and α-amylase degradation are different processes for rice protein (RP) isolation. The major aim of this study was to determine the influence of two different extraction methods on the antioxidant capacities of RPA, extracted by alkaline (0.2% NaOH), and RPE, extracted by α-amylase, during in vitro digestion for 2h with pepsin and for 3h with pancreatin. Upon pepsin-pancreatin digestion, the protein hydrolysates (RPA-S, RPE-S), which were the supernatants in the absence of undigested residue, and the whole protein digests (RPA, RPE), in which undigested residue remained, were measured. RPE exhibited the stronger antioxidant responses to free radical scavenging activity, metal chelating activity, and reducing power, whereas the weakest antioxidant capacities were produced by RPE-S. In contrast, no significant differences in antioxidant activity were observed between RPA and RPA-S. The present study demonstrated that the in vitro antioxidant responses induced by the hydrolysates and the protein digests of RPs could be affected differently by alkali treatment and α-amylase degradation, suggesting that the extraction is a vital processing step to modify the antioxidant capacities of RPs. The results of the current study indicated that the protein digests, in which undigested residues remained, could exhibit more efficacious antioxidant activity compared to the hydrolysates. PMID:27041309

  13. Stability analysis for complexes in calcium-alkali bromide solutions

    International Nuclear Information System (INIS)

    We discuss the dependence of the stability of tetrahedral complexes in molten halide mixtures on the halogen species. This is done by calculating the equilibrium concentration of (CaBr4)2- complexes in calcium-alkali bromide solutions as a function of composition, in comparison with earlier calculations on the calcium-alkali chloride systems. The comparison supports a possible trend of increasing stability from chlorides to bromides, provided that halogen polarizability or chemical bonding contribute appreciably to the binding of a complex. Supporting evidence is noted and further experiments are suggested. (author). 10 refs, 2 figs

  14. MINERALOGICAL FEATURES OF ULTRAMAFIC HYPOXENOLITHS IN ALKALI-RICH PORPHYRY

    Institute of Scientific and Technical Information of China (English)

    LIU Xianfan; YANG Zhengxi; LIU Jiaduo; ZHANG Chengjiang; WU Dechao; LI Youguo

    2003-01-01

    Ultramafic hypoxenoliths found in the alkali-rich porphyry in the Liuhe Village, Heqing, Yunnan,China, are of great significance in understanding the origin and evolution of the porphyry. This paper discusses the mineralogical features of the hypoxenoliths. It shows that the xenoliths are characterized by the upper mantle rocks modified to certain extent by the enriched mantle fluid metasomatism in the mantle environment, with the enriched mantle property of Iow-degree partial melting. This constitutes the important mineralogical evidence for the petrogenesis and mineralization of alkali-rich porphyry.

  15. Processing method for metallic aluminum-containing-radioactive solid wastes

    International Nuclear Information System (INIS)

    Metallic Al-containing radioactive solid wastes are reacted with an alkali-solution to generate hydrogen gas, and then obtained reaction liquid and a solidifying material mainly comprising a latent water-hardenable material are mixed and solidified. In this case, since the metallic Al is transformed into Al hydroxide or alkali aluminate, the solidifying material even if it is solidified, it is not reacted with the metallic Al, and generation of voids and cracks in the solids is suppressed, and the solidification material has excellent mechanical strength and leaching proof property against radioactive nuclides. (T.M.)

  16. Electrodepositions on Tantalum in Alkali Halide Melts

    DEFF Research Database (Denmark)

    Barner, Jens H. Von; Jensen, Annemette Hindhede; Christensen, Erik

    2013-01-01

    Surface layers of tantalum metal were electrodeposited on steel from K2TaF7-LiF-NaF-KF melts. With careful control of the oxide contents dense and adherent deposits could be obtained by pulse plating. In NaCl-KCl-NaF-Na2CO3 and NaCl-KCl-Na2CO3 melts carbonate ions seems to be reduced to carbon in...

  17. Subsurface excitations in a metal

    DEFF Research Database (Denmark)

    Ray, M. P.; Lake, R. E.; Sosolik, C. E.; Thomsen, Lasse Bjørchmar; Nielsen, Gunver; Chorkendorff, Ib; Hansen, Ole

    2009-01-01

    We investigate internal hot carrier excitations in a Au thin film bombarded by hyperthermal and low energy alkali and noble gas ions. Excitations within the thin film of a metal-oxide-semiconductor device are measured revealing that ions whose velocities fall below the classical threshold given by...... the free-electron model of a metal still excite hot carriers. Excellent agreement between these results and a nonadiabatic model that accounts for the time-varying ion-surface interaction indicates that the measured excitations are due to semilocalized electrons near the metal surface....

  18. Structure of xanthan gum and cell ultrastructure at different times of alkali stress

    OpenAIRE

    Márcia de Mello Luvielmo; Caroline Dellinghausen Borges; Daniela de Oliveira Toyama; Claire Tondo Vendruscolo; Adilma Regina Pippa Scamparini

    2016-01-01

    Abstract The effect of alkali stress on the yield, viscosity, gum structure, and cell ultrastructure of xanthan gum was evaluated at the end of fermentation process of xanthan production by Xanthomonas campestris pv. manihotis 280-95. Although greater xanthan production was observed after a 24 h-alkali stress process, a lower viscosity was observed when compared to the alkali stress-free gum, regardless of the alkali stress time. However, this outcome is not conclusive as further studies on g...

  19. Vibronic spectra predictions for open shell molecules - usefulness and limitations of ab initio calculations, assessed on alkali trimers

    International Nuclear Information System (INIS)

    Full text: The usefulness of standard ab initio techniques, such as coupled-cluster or multi-reference approaches, for the prediction of vibronic spectra is discussed using the example of K3 and Rb3 alkali-metal clusters. These exotic molecules, can be formed in their lowest-energy spin state (the doublet) by standard molecular beam methods; their weakly bound quartet state is easily stabilized on the surface of cold (0.4 K) helium nanodroplets. Both spin multiplicities have been characterized spectroscopically, and are good candidates to assess the quality of ab initio methods for electronic-structure calculations. The following characteristics make alkali trimers interesting in this respect: they are multi-electron systems, of moderate size, and include heavy atoms. Correlation energy and relativistic effects thus play an equally essential role for the molecular binding; at the same time, the system remains tractable by computationally expensive high-level methods. The symmetry properties of alkali trimers, in either spin multiplicity, makes them prime examples for the E.e Jahn-Teller effect, where a doubly-degenerate electronic state interacts with the doubly-degenerate vibrational mode of the system. By least-squares-fits of the ab initio points we extract parameters for the analytical description of the potential energy surfaces of several electronic states. We calculate vibronic spectra where the Jahn-Teller distortion as well as spin-orbit coupling are accounted for, which we compare with the available experimental data. (author)

  20. Dislocation Line Tensions in the Noble Metals, the Alkali Metals and β-Brass

    International Nuclear Information System (INIS)

    The line tension for a straight partial dislocation which can produce the necessary slip for a martensitic phase transformation of the bcc-fcc or bcc-hcp type has been calculated in ordered 6-brass and in Li, Na and K. Also the line tension for a Shockley partial dislocation in Cu, Ag and Au has been calculated. Negative line tension is found for certain dislocation directions, and the possible influence of this on the stability of a stacking fault bounded by these partials is discussed