WorldWideScience

Sample records for atomic ionicity indices

  1. QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna

    International Nuclear Information System (INIS)

    Roy, Kunal; Das, Rudra Narayan

    2013-01-01

    Highlights: • Ionic liquids are not intrinsically ‘green chemicals’ and require toxicological assessment. • Predictive QSTR models have been developed for toxicity of ILs to Daphnia magna. • Simple two dimensional descriptors were used to reduce the computational burden. • Discriminant and regression based models showed appreciable predictivity and reproducibility. • The extracted features can be explored in designing novel environmentally-friendly agents. -- Abstract: Ionic liquids have been judged much with respect to their wide applicability than their considerable harmful effects towards the living ecosystem which has been observed in many instances. Hence, toxicological introspection of these chemicals by the development of predictive mathematical models can be of good help. This study presents an attempt to develop predictive classification and regression models correlating the structurally derived chemical information of a group of 62 diverse ionic liquids with their toxicity towards Daphnia magna and their interpretation. We have principally used the extended topochemical atom (ETA) indices along with various topological non-ETA and thermodynamic parameters as independent variables. The developed quantitative models have been subjected to extensive statistical tests employing multiple validation strategies from which acceptable results have been reported. The best models obtained from classification and regression studies captured necessary structural information on lipophilicity, branching pattern, electronegativity and chain length of the cationic substituents for explaining ecotoxicity of ionic liquids towards D. magna. The derived information can be successfully used to design better ionic liquid analogues acquiring the qualities of a true eco-friendly green chemical

  2. Atomic charges of sulfur in ionic liquids: experiments and calculations.

    Science.gov (United States)

    Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

    2017-12-14

    Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

  3. Quantum mechanical determination of atomic polarizabilities of ionic liquids.

    Science.gov (United States)

    Heid, Esther; Szabadi, András; Schröder, Christian

    2018-04-25

    The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.

  4. A model for the interaction between F centers and H atoms in ionic crystals

    International Nuclear Information System (INIS)

    Dumke, V.R.; Souza, M. de

    1975-01-01

    The interaction between an F center and neutral hydrogen atoms, the most simple paramagnetic defects in ionic crystals, is described in terms of a perturbation theory of two square potential wells. The good agreement with experimental data indicates that lattice distortion due to the presence of the hydrogen atoms is negligible [pt

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  6. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Mitroy, J [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Safronova, M S [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Clark, Charles W, E-mail: jxm107@rsphysse.anu.edu.a, E-mail: msafrono@udel.ed, E-mail: charles.clark@nist.go [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, MD 20899-8410 (United States)

    2010-10-28

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  7. Theory and applications of atomic and ionic polarizabilities

    International Nuclear Information System (INIS)

    Mitroy, J; Safronova, M S; Clark, Charles W

    2010-01-01

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  8. Experimental validation of calculated atomic charges in ionic liquids

    Science.gov (United States)

    Fogarty, Richard M.; Matthews, Richard P.; Ashworth, Claire R.; Brandt-Talbot, Agnieszka; Palgrave, Robert G.; Bourne, Richard A.; Vander Hoogerstraete, Tom; Hunt, Patricia A.; Lovelock, Kevin R. J.

    2018-05-01

    A combination of X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy has been used to provide an experimental measure of nitrogen atomic charges in nine ionic liquids (ILs). These experimental results are used to validate charges calculated with three computational methods: charges from electrostatic potentials using a grid-based method (ChelpG), natural bond orbital population analysis, and the atoms in molecules approach. By combining these results with those from a previous study on sulfur, we find that ChelpG charges provide the best description of the charge distribution in ILs. However, we find that ChelpG charges can lead to significant conformational dependence and therefore advise that small differences in ChelpG charges (<0.3 e) should be interpreted with care. We use these validated charges to provide physical insight into nitrogen atomic charges for the ILs probed.

  9. Fine tuning the ionic liquid-vacuum outer atomic surface using ion mixtures.

    Science.gov (United States)

    Villar-Garcia, Ignacio J; Fearn, Sarah; Ismail, Nur L; McIntosh, Alastair J S; Lovelock, Kevin R J

    2015-03-28

    Ionic liquid-vacuum outer atomic surfaces can be created that are remarkably different from the bulk composition. In this communication we demonstrate, using low-energy ion scattering (LEIS), that for ionic liquid mixtures the outer atomic surface shows significantly more atoms from anions with weaker cation-anion interactions (and vice versa).

  10. [Atomic/ionic fluorescence in microwave plasma torch discharge with excitation of high current and microsecond pulsed hollow cathode lamp: Ca atomic/ionic fluorescence spectrometry].

    Science.gov (United States)

    Gong, Zhen-bin; Liang, Feng; Yang, Peng-yuan; Jin, Qin-han; Huang, Ben-li

    2002-02-01

    A system of atomic and ionic fluorescence spectrometry in microwave plasma torch (MPT) discharge excited by high current microsecond pulsed hollow cathode lamp (HCMP HCL) has been developed. The operation conditions for Ca atomic and ionic fluorescence spectrometry have been optimized. Compared with atomic fluorescence spectrometry (AFS) in argon microwave induced plasma (MIP) and MPT with the excitation of direct current and conventional pulsed HCL, the system with HCMP HCL excitation can improve AFS and ionic fluorescence spectrometry (IFS) detection limits in MPT atomizer and ionizer. Detection limits (3 sigma) with HCMP HCL-MPT-AFS/IFS are 10.1 ng.mL-1 for Ca I 422.7 nm, 14.6 ng.mL-1 for Ca II 393.4 nm, and 37.4 ng.mL-1 for Ca II 396.8 nm, respectively.

  11. Atmospheric Pressure Method and Apparatus for Removal of Organic Matter with Atomic and Ionic Oxygen

    Science.gov (United States)

    Banks, Bruce A. (Inventor); Rutledge, Sharon K. (Inventor)

    1997-01-01

    A gas stream containing ionic and atomic oxygen in inert gas is used to remove organic matter from a substrate. The gas stream is formed by flowing a mixture of gaseous oxygen in an inert gas such as helium at atmospheric pressure past a high voltage, current limited, direct current arc which contacts the gas mixture and forms the ionic and atomic oxygen. The arc is curved at the cathode end and the ionic oxygen formed by the arc nearer to the anode end of the arc is accelerated in a direction towards the cathode by virtue of its charge. The relatively high mass to charge ratio of the ionic oxygen enables at least some of it to escape the arc before contacting the cathode and it is directed onto the substrate. This is useful for cleaning delicate substrates such as fine and historically important paintings and delicate equipment and the like.

  12. Refinement of atomic position in purely ionic materials using PAC spectroscopy

    International Nuclear Information System (INIS)

    Eslami, E.; Saramad, S.; Moussavi-Zarandi, A.

    2000-01-01

    In pure ionic solids by means of electric field gradients at substitutional radioactive probe the positions of all atoms in the unit cell can be determined by PAC method with an accuracy of 0.3 Pm which is typically 5 times better than the data available from X ray and neutron diffraction experiments. In the case of oxides where to our knowledge no diffraction analysis exists, the PAC analysis predicts the atomic parameters

  13. Atomic-scale friction on stepped surfaces of ionic crystals.

    Science.gov (United States)

    Steiner, Pascal; Gnecco, Enrico; Krok, Franciszek; Budzioch, Janusz; Walczak, Lukasz; Konior, Jerzy; Szymonski, Marek; Meyer, Ernst

    2011-05-06

    We report on high-resolution friction force microscopy on a stepped NaCl(001) surface in ultrahigh vacuum. The measurements were performed on single cleavage step edges. When blunt tips are used, friction is found to increase while scanning both up and down a step edge. With atomically sharp tips, friction still increases upwards, but it decreases and even changes sign downwards. Our observations extend previous results obtained without resolving atomic features and are associated with the competition between the Schwöbel barrier and the asymmetric potential well accompanying the step edges.

  14. Lifetime measurement of excited atomic and ionic states of some

    Indian Academy of Sciences (India)

    High-frequency deflection (HFD) technique with a delayed coincidence single photon counting arrangement is an efficient technique for radiative lifetime measurement. An apparatus for measurement of the radiative lifetime of atoms and molecules has been developed in our laboratory and measurements have been ...

  15. [Atomic/ionic fluorescence in microwave plasma torch discharge excited by high current microsecond pulsed hollow cathode lamp-europium atomic/ionic fluorescence spectrometry].

    Science.gov (United States)

    Gong, Z; Liang, F; Yang, P; Jin, Q; Huang, B

    1999-06-01

    Eu atomic and ionic fluorescence spectrometry in microwave plasma torch discharge excited by high current microsecond pulsed hollow cathode lamp (HCMP HCL-MPT AFS/IFS) was studied. Operating conditions were optimized. The best detection limits for AFS and IFS obtained with a desolvated ultrasonic nebulization system were 42.0 ng/mL for Eu I 462.7 nm and 21.8 ng/mL for Eu II 381.97 nm, respectively, both were better than those given by the instruction manual of a Baird ICP AFS-2000 spectrometer using pneumatic concentric nebulizer with desolvation for AFS, but were significantly higher than those obtained by using the Baird spectrometer with a mini-monochromator and a ultrasonic nebulzer system.

  16. Atomic and ionic density measurement by laser absorption spectroscopy of magnetized or non-magnetized plasmas

    International Nuclear Information System (INIS)

    Le Gourrierec, P.

    1989-11-01

    Laser absorption spectroscopy is an appreciated diagnostic in plasma physics to measure atomic and ionic densities. We used it here more specifically on metallic plasmas. Firstly, a uranium plasma was created in a hollow cathode. 17 levels of U.I and U.II (12 for U.I and 5 for U.II) are measured by this method. The results are compared with the calculated levels of two models (collisional-radiative and LTE). Secondly, the theory of absorption in presence of a magnetic field is recalled and checked. Then, low-density magnetized plasma produced on our ERIC experiment (acronym for Experiment of Resonance Ionic Cyclotron), have been diagnosed successfully. The use of this technique on a low density plasma has not yet been published to our knowledge. The transverse temperature and the density of a metastable atomic level of a barium plasma has been derived. The evolution of a metastable ionic level of this element is studied in terms of two source parameters (furnace temperature and injected hyperfrequency power) [fr

  17. Visual indication of enviromental humidity by using poly(ionic liquid) photonic crystals.

    Science.gov (United States)

    Huang, Jing; Tao, Cheng-an; An, Qi; Lin, Changxu; Li, Xuesong; Xu, Dan; Wu, Yiguang; Li, Xiaogang; Shen, Dezhong; Li, Guangtao

    2010-06-21

    The combination of poly (ionic liquid) and photonic structure affords a new class of self-reporting humidity sensory materials with excellent reversibility, which are able to rapidly, sensitively and visually indicate environmental humidity with colour change from blue to green, orange, and red, covering the whole visible range.

  18. Ionic double layer of atomically flat gold formed on mica templates

    International Nuclear Information System (INIS)

    Chilcott, Terry C.; Wong, Elicia L.S.; Coster, Hans G.L.; Coster, Adelle C.F.; James, Michael

    2009-01-01

    Electrical impedance spectroscopy characterisations of gold surfaces formed on mica templates in contact with potassium chloride electrolytes were performed at the electric potential of zero charge over a frequency range of 6 x 10 -3 to 100 x 10 3 Hz. They revealed constant-phase-angle (CPA) behaviour with a frequency exponent value of 0.96 for surfaces that were also characterised as atomically flat using atomic force microscopy (AFM). As the frequency exponent value was only marginally less than unity, the CPA behaviour yielded a realistic estimate for the capacitance of the ionic double layer. The retention of the CPA behaviour was attributed to specific adsorption of chloride ions which was detected as an adsorption conductance element in parallel with the CPA impedance element. Significant variations in the ionic double layer capacitance as well as the adsorption conductance were observed for electrolyte concentrations ranging from 33 μM to 100 mM, but neither of these variations correlated with concentration. This is consistent with the electrical properties of the interface deriving principally from the inner or Stern region of the double layer.

  19. Ionic profile of honey as a potential indicator of botanical origin and global environmental pollution

    International Nuclear Information System (INIS)

    Fermo, Paola; Beretta, Giangiacomo; Maffei Facino, Roberto; Gelmini, Fabrizio; Piazzalunga, Andrea

    2013-01-01

    Aim of this study was to determine by Ion Chromatography ions (Na + , Ca ++ , Mg ++ , NH 4 + , Cl − , Br − , SO 4 2− , NO 3 − , PO 4 3− ) in honeys (honeydew and floral nectar honeys) from different Italian Regions and from countries of the Western Balkan area. The compositional data were processed by multivariate analysis (PCA and HCA). Arboreal honeydew honeys from the Western Balkans had higher concentrations (from two to three times) of some environmental pollutants (Br − , SO 4 2− and PO 4 3− contents), due to industrial and agricultural activities, than those from Italian regions. The cationic profiles were very similar in both groups. Multivariate analysis indicated a clear difference between nectar honeys and arboreal/honeydew honeys (recognition of the botanical origin). These findings point to the potential of ionic constituents of honey as indicators of environmental pollution, botanical origin and authenticity. -- Highlights: •Analysis by IC of honeys from two areas with different environmental pollution (Italy and Balkans). •Chemometric techniques such as PCA and HCA used. •In Balkans area higher Br − , SO 4 2− and PO 4 3− due to industrial and agricultural activities. •Discrimination of honey botanical origin and authenticity on the base of IC data. •Honey ionic profiles as indicators of environmental pollution and botanical origin. -- Capsule: Ionic profiles of honey could be potential indicators of environmental pollution (industrial and agricultural), botanical origin and authenticity

  20. Study of atomic and condensed atomic indices for reactive sites of ...

    Indian Academy of Sciences (India)

    Unknown

    function indices in the framework of the AIM method of Bader.15 The atomic and group ... P Kolandaivel et al. 592. FF values. One of the reasons, they have argued, is that according to the analytic definition of FF it is valid only when ∆N → 0. In that case, the fluctuation in ..... In their work, they have concluded that the N atom ...

  1. Application of the atomic absorption technical to available the concentration of silver ions incorporated in glass matrix by ionic exchange process

    International Nuclear Information System (INIS)

    Mendes, E.; Silva, K.F.; Teixeira, A.; Silva, L.; Paula, M.M.S.; Angioletto, E.; Riella, H.G.; Fiori, M. A.

    2009-01-01

    Ion specimens can be incorporated in glasses or natural clays by ionic exchange process with different concentrations dependent of matrix's type and of the ionic exchange parameters. In particular, the incorporation of silver ions presents high interest by its biocidal properties. A compound contending ion silver specimens presents bactericidal and fungicidal properties with effect proportional to ion concentration. This work presents results about application of the atomic absorption technical to determine the silver ion concentration incorporated in a glass matrix by ionic exchange process. The ionic exchange experiments were realized with different AgNO 3 concentration and constant temperature. After ionic exchange process, the glass samples were submitted to characterization by Energy Dispersive X-Ray Spectroscopy and Atomic Absorption Techniques. The comparative results between different techniques showed that atomic absorption technical is adequate to determine ion silver concentration incorporated in the glass matrix after ionic exchange process. (author)

  2. Probing Local Ionic Dynamics in Functional Oxides: From Nanometer to Atomic Scale

    Science.gov (United States)

    Kalinin, Sergei

    2014-03-01

    Vacancy-mediated electrochemical reactions in oxides underpin multiple applications ranging from electroresistive memories, to chemical sensors to energy conversion systems such as fuel cells. Understanding the functionality in these systems requires probing reversible (oxygen reduction/evolution reaction) and irreversible (cathode degradation and activation, formation of conductive filaments) electrochemical processes. In this talk, I summarize recent advances in probing and controlling these transformations locally on nanometer level using scanning probe microscopy. The localized tip concentrates the electric field in the nanometer scale volume of material, inducing local transition. Measured simultaneously electromechanical response (piezoresponse) or current (conductive AFM) provides the information on the bias-induced changes in material. Here, I illustrate how these methods can be extended to study local electrochemical transformations, including vacancy dynamics in oxides such as titanates, LaxSr1-xCoO3, BiFeO3, and YxZr1-xO2. The formation of electromechanical hysteresis loops and their bias-, temperature- and environment dependences provide insight into local electrochemical mechanisms. In materials such as lanthanum-strontium cobaltite, mapping both reversible vacancy motion and vacancy ordering and static deformation is possible, and can be corroborated by post mortem STEM/EELS studies. In ceria, a broad gamut of electrochemical behaviors is observed as a function of temperature and humidity. The possible strategies for elucidation ionic motion at the electroactive interfaces in oxides using high-resolution electron microscopy and combined ex-situ and in-situ STEM-SPM studies are discussed. In the second part of the talk, probing electrochemical phenomena on in-situ grown surfaces with atomic resolution is illustrated. I present an approach based on the multivariate statistical analysis of the coordination spheres of individual atoms to reveal

  3. DFT reactivity indices in confined many-electron atoms + ∫

    Indian Academy of Sciences (India)

    Unknown

    Functional Theory (DFT) based global descriptors of chemical reactivity for atoms .... interesting due to its utility as a model in the wide variety of applications ... hydrogen atom at Rc = 2⋅0 au is expected to correspond to the energy value of ...

  4. Line Identification of Atomic and Ionic Spectra of Holmium in the Near-UV. Part I. Spectrum of Ho i

    Energy Technology Data Exchange (ETDEWEB)

    Al-Labady, N.; Özdalgiç, B. [Graduate School of Engineering and Sciences, Istanbul University, TR-34452 Beyazıt, Istanbul (Turkey); Er, A.; Güzelçimen, F.; Öztürk, I. K.; Başar, Gö. [Faculty of Science, Department of Physics, Istanbul University, TR-34134 Vezneciler, Istanbul (Turkey); Kröger, S. [Hochschule für Technik und Wirtschaft Berlin, Wilhelminenhofstr. 75A, D-12459 Berlin (Germany); Kruzins, A.; Tamanis, M.; Ferber, R., E-mail: ikanat@istanbul.edu.tr [Laser Centre, The University of Latvia, Rainis Boulevard 19, LV-1586 Riga (Latvia)

    2017-02-01

    The Fourier Transform spectra of a Holmium hollow cathode discharge lamp have been investigated in the UV spectral range from 25,000 up to 31,530 cm{sup −1} (317 to 400 nm). Two Ho spectra have been measured with neon and argon as buffer gases. Based on the intensity ratios from these two spectra, a distinction was made between atomic and ionic lines (ionic lines are discussed in an accompanying paper). Using the known Ho i energy levels, 71 lines could be classified as transitions of atomic Ho, 34 of which have not been published previously. Another 32 lines, which could not be classified, are listed in the literature and assigned as atomic Ho. An additional 370 spectral lines have been assigned to atomic Ho based on the signal-to-noise ratio in the two spectra measured under different discharge conditions, namely with buffer gases argon and neon, respectively. These 370 lines have not been previously listed in the literature.

  5. The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Zolghadr, Amin Reza, E-mail: arzolghadr@shirazu.ac.ir [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Ghatee, Mohammad Hadi [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Moosavi, Fatemeh [Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779 (Iran, Islamic Republic of)

    2016-08-22

    Partial atomic charges using various quantum mechanical calculations for [C{sub n}mim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF{sub 4}, PF{sub 6}, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.

  6. Optical emission studies of atomic and ionic species in the ionized sputter-deposition process of magnesium oxide thin films

    International Nuclear Information System (INIS)

    Matsuda, Y.; Koyama, Y.; Iwaya, M.; Shinohara, M.; Fujiyama, H.

    2005-01-01

    Planar magnetron (PM) power and ICP-RF power dependences of the optical emission intensities of excited atomic and ionic species in the reactive ionized sputter-deposition of magnesium oxide (MgO) thin films were investigated. With the increase in PM power at constant ICP-RF power, Mg I emission intensity increased and Ar I emission intensity gradually decreased. With the increase in ICP-RF power at constant PM power, the Mg I emission intensity increased at lower ICP-RF power and then gradually decreased at higher ICP-RF power; on the contrary, Ar I emission intensity monotonically increased. Emission intensity of atomic oxygen was negligibly small compared with those of Mg I and Ar I under the metallic sputtering mode condition

  7. Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity.

    Science.gov (United States)

    Ji, Wen-Xin; Xu, Wei; Schwarz, W H Eugen; Wang, Shu-Guang

    2015-03-15

    Lanthanide trihalide molecules LnX3 (X = F, Cl, Br, I) were quantum chemically investigated, in particular detail for Ln = Lu (lutetium). We applied density functional theory (DFT) at the nonrelativistic and scalar and SO-coupled relativistic levels, and also the ab initio coupled cluster approach. The chemically active electron shells of the lanthanide atoms comprise the 5d and 6s (and 6p) valence atomic orbitals (AO) and also the filled inner 4f semivalence and outer 5p semicore shells. Four different frozen-core approximations for Lu were compared: the (1s(2) -4d(10) ) [Pd] medium core, the [Pd+5s(2) 5p(6) = Xe] and [Pd+4f(14) ] large cores, and the [Pd+4f(14) +5s(2) 5p(6) ] very large core. The errors of LuX bonding are more serious on freezing the 5p(6) shell than the 4f(14) shell, more serious upon core-freezing than on the effective-core-potential approximation. The LnX distances correlate linearly with the AO radii of the ionic outer shells, Ln(3+) -5p(6) and X(-) -np(6) , characteristic for dominantly ionic Ln(3+) -X(-) binding. The heavier halogen atoms also bind covalently with the Ln-5d shell. Scalar relativistic effects contract and destabilize the LuX bonds, spin orbit coupling hardly affects the geometries but the bond energies, owing to SO effects in the free atoms. The relativistic changes of bond energy BE, bond length Re , bond force k, and bond stretching frequency vs do not follow the simple rules of Badger and Gordy (Re ∼BE∼k∼vs ). The so-called degeneracy-driven covalence, meaning strong mixing of accidentally near-degenerate, nearly nonoverlapping AOs without BE contribution is critically discussed. © 2015 Wiley Periodicals, Inc.

  8. Primary processes and ionic reactions in the chemistry of recoiling silicon atoms

    International Nuclear Information System (INIS)

    Gaspar, P.P.; Garmestani, K.; Boo, B.H.; Stewart, G.W.

    1993-01-01

    Hot atom chemistry has permitted the elucidation of the chemistry of free atoms, and these include the polyvalent atoms of refractory group 14 elements, that is, carbon, silicon and germanium. Since no more than two bonds are formed normally in a single reactive collision of free atoms, the study on the chemistry of atoms like C, Si and Ge that require the formation of more than two bonds to saturate their chemical valence necessarily involves the study of reactive intermediates. By the studies on the chemistry of recoiling 31 Si atoms, the mechanistic conclusions reached are reported. The most important unanswered questions concerning the reaction of recoiling 31 Si atoms in the systems are shown, and progress has been made toward the answering. By using tetramethyl silane as a trapping agent for silicon ions, it has been established that the reaction of 31 Si ions contributes significantly to the formation of products in recoil systems. The studies by various researchers on this theme are reported. (K.I.)

  9. Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime

    Science.gov (United States)

    Hou, Yong; Fu, Yongsheng; Bredow, Richard; Kang, Dongdong; Redmer, Ronald; Yuan, Jianmin

    2017-03-01

    The average-atom model combined with the hyper-netted chain approximation is an efficient tool for electronic and ionic structure calculations for warm dense matter. Here we generalize this method in order to describe non-equilibrium states with different electron and ion temperature as produced in laser-matter interactions on ultra-short time scales. In particular, the electron-ion and ion-ion correlation effects are considered when calculating the electron structure. We derive an effective ion-ion pair-potential using the electron densities in the framework of temperature-depended density functional theory. Using this ion-ion potential we perform molecular dynamics simulations in order to determine the ionic transport properties such as the ionic diffusion coefficient and the shear viscosity through the ionic velocity autocorrelation functions.

  10. Atom states and interatomic interactions in complex perovskite-like oxides. Communication XX. Origin of electron-ionic conductivity in lanthanum gallates doped with strontium and chromium

    International Nuclear Information System (INIS)

    Chezhina, N.V.; Zolotukhina, N.V.; Pijr, I.V.

    2006-01-01

    Magnetic susceptibilities and electric conductivities of solid solutions based on lanthanum gallate containing chromium and strontium atoms in the ratio of 10 : 2 were studied. It was shown that no partial oxidation of chromium to Cr(IV) occurs when lanthanum gallate is doped with chromium and strontium simultaneously, whereas the ionic conductivity is associated with the appearance of vacancies stabilized by chromium atoms in the oxygen sublattice [ru

  11. Elimination of ionic interference effects in the atomic absorption spectrometric determination of ruthenium

    International Nuclear Information System (INIS)

    El-Defrawy, M.M.M.; Posta, J.; Beck, M.T.

    1978-01-01

    In connection with work on the catalytic effect of ruthenium complexes, new compounds were prepared. Atomic absorption spectrometry (a.a.s.) was to be used for their analysis. The standard methods could not be applied to the complexes studied, therefore the effect of cyanide ions for elimination of interfering effects has been studied, because of the great stability of cyanide complexes. (Auth.)

  12. LID: Computer code for identifying atomic and ionic lines below 3500 Angstroms

    International Nuclear Information System (INIS)

    Peek, J.M.; Dukart, R.J.

    1987-08-01

    An interactive computer code has been written to search a data base containing information useful for identifying lines in experimentally-observed spectra or for designing experiments. The data base was the basis for the Kelly and Palumbo critical review of well-resolved lines below 2000 Angstroms, includes lines below 3500 Angstroms for atoms and ions of hydrogen through krypton, and was obtained from R.L. Kelly. This code allows the user to search the data base for a user-specified wavelength region, with this search either limited to atoms or ions of the user's choice for all atoms and ions contained in the data base. The line information found in the search is stored in a local file for later reference. A plotting capability is provided to graphically display the lines resulting from the search. Several options are available to control the nature of these graphs. It is also possible to bring in data from another source, such as an experimental spectra, for display along with the lines from the data-base search. Options for manipulating the experimental spectra's background intensity and wavelength scale are also available to the user. The intensities for the lines from each ion found in the data-base search can be scaled by a multiplicative constant to better simulate the observed spectrum

  13. Atomic and ionic spectrum lines below 2000A: hydrogen through argon

    International Nuclear Information System (INIS)

    Kelly, R.L.

    1982-10-01

    A critical tabulation of observed spectral lines below 2000 angstroms has been prepared from the published literature up to July 1978. It is intended principally as an aid to those physicists and astronomers who deal with the spectra of highly stripped atoms. This report includes the first 18 elements, from hydrogen (including deuterium) through argon. The tabulation is divided into two main sections: the spectrum lines by spectrum, and a finding list. The entries for each element give the ionization species, ground state term, and ionization potential, as well as the best values of vacuum wavelength, intensity, and classification. A list of the pertinent references is appended at the end

  14. Ionic liquid ultrasound assisted dispersive liquid-liquid microextraction method for preconcentration of trace amounts of rhodium prior to flame atomic absorption spectrometry determination

    Energy Technology Data Exchange (ETDEWEB)

    Molaakbari, Elaheh [Chemistry Department, Shahid Bahonar University of Kerman, Kerman (Iran, Islamic Republic of); Young Research Society, Shahid Bahonar University of Kerman, Kerman (Iran, Islamic Republic of); Mostafavi, Ali, E-mail: mostafavi.ali@gmail.com [Chemistry Department, Shahid Bahonar University of Kerman, Kerman (Iran, Islamic Republic of); Afzali, Daryoush [Environment and Nanochemistry Department, Research Institute of Environmental Science, International Center for Science, High Technology and Environmental Science, Kerman (Iran, Islamic Republic of); Mineral Industries Research Center, Shahid Bahonar University of Kerman, Kerman (Iran, Islamic Republic of)

    2011-01-30

    In this article, we consider ionic liquid based ultrasound-assisted dispersive liquid-liquid microextraction of trace amounts of rhodium from aqueous samples and show that this is a fast and reliable sample pre-treatment for the determination of rhodium ions by flame atomic absorption spectrometry. The Rh(III) was transferred into its complex with 2-(5-bromo-2-pyridylazo)-5-diethylamino phenol as a chelating agent, and an ultrasonic bath with the ionic liquid, 1-octyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide at room temperature was used to extract the analyte. The centrifuged rhodium complex was then enriched in the form of ionic liquid droplets and prior to its analysis by flame atomic absorption spectrometry, 300 {mu}L ethanol was added to the ionic liquid-rich phase. Finally, the influence of various parameters on the recovery of Rh(III) was optimized. Under optimum conditions, the calibration graph was linear in the range of 4.0-500.0 ng mL{sup -1}, the detection limit was 0.37 ng mL{sup -1} (3S{sub b}/m, n = 7) and the relative standard deviation was {+-}1.63% (n = 7, C = 200 ng mL{sup -1}). The results show that ionic liquid based ultrasound assisted dispersive liquid-liquid microextraction, combined with flame atomic absorption spectrometry, is a rapid, simple, sensitive and efficient analytical method for the separation and determination of trace amounts of Rh(III) ions with minimum organic solvent consumption.

  15. Constructing Functional Ionic Membrane Surface by Electrochemically Mediated Atom Transfer Radical Polymerization

    Directory of Open Access Journals (Sweden)

    Fen Ran

    2016-01-01

    Full Text Available The sodium polyacrylate (PAANa contained polyethersulfone membrane that was fabricated by preparation of PES-NH2 via nonsolvent phase separation method, the introduction of bromine groups as active sites by grafting α-Bromoisobutyryl bromide, and surface-initiated electrochemically atom transfer radical polymerization (SI-eATRP of sodium acrylate (AANa on the surface of PES membrane. The polymerization could be controlled by reaction condition, such as monomer concentration, electric potential, polymerization time, and modifier concentration. The membrane surface was uniform when the monomer concentration was 0.9 mol/L, the electric potential was −0.12 V, the polymerization time was 8 h, and the modifier concentration was 2 wt.%. The membrane showed excellent hydrophilicity and blood compatibility. The water contact angle decreased from 84° to 68° and activated partial thromboplastin increased from 51 s to 84 s after modification of the membranes.

  16. Critical osmotic, ionic and physiological indicators of salinity tolerance in cotton (gossypium hirsutum l.) for cultivar selection

    International Nuclear Information System (INIS)

    Munis, M.F.H.; Tu, L.; Ziaf, K; Tan, J.; Deng, F.; Zhang, X.

    2010-01-01

    Salinity affects the germination, growth and ultimately the yield of cotton (Gossypium hirsutum L.) which demands reliable traits for the evaluation and selection of salt tolerant cultivars. Here, ten major osmotic, ionic and physiological parameters have been studied to distinguish the effect of salinity in two different cultivars of cotton. Plants were grown in hydroponic system and exposed to different salinity levels of NaCl followed by its recovery under non saline conditions. Data was recorded at three different stages i.e., before stress, after stress and after recovery for comparative study. Recovery assay proved to be very helpful in extracting reliable results. Both cultivars showed significantly different response to Na+ and K+ accumulation and phenotypically salt tolerant cultivar (Coker 312) accumulated less Na+ and more K+ in comparison with susceptible (Simian 3). Decrease in leaf area, seed germination and seedling growth were also conclusive to differentiate these cultivars. We also found other physiological parameters like relative leaf water content (RLWC), plant fresh-weight (PFW), plant dry-weight (PDW), relative growth rate (RGR) and stomatal behavior as good indicators of salinity but could not find their significant role to differentiate two closely relevant cultivars regarding salinity tolerance. Our studies revealed that proline accumulation and chlorophyll concentration are not significant to be used as accurate indicators to characterize the sensitivity of cotton cultivars to salinity. We found post-recovery analysis to be very useful in understanding the role and behavior of different indicators of salinity. (author)

  17. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

    Science.gov (United States)

    Martínez-Santiago, Oscar; Marrero-Ponce, Yovani; Barigye, Stephen J.; Le Thi Thu, Huong; Torres, F. Javier; Zambrano, Cesar H.; Muñiz Olite, Jorge L.; Cruz-Monteagudo, Maykel; Vivas-Reyes, Ricardo; Vázquez Infante, Liliana; Artiles Martínez, Luis M.

    2016-01-01

    This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms. PMID:27240357

  18. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

    Directory of Open Access Journals (Sweden)

    Oscar Martínez-Santiago

    2016-05-01

    Full Text Available This report examines the interpretation of the Graph Derivative Indices (GDIs from three different perspectives (i.e., in structural, steric and electronic terms. It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.

  19. Modified ionic liquid cold-induced aggregation dispersive liquid-liquid microextraction followed by atomic absorption spectrometry for trace determination of zinc in water and food samples

    International Nuclear Information System (INIS)

    Zeeb, M.; Sadeghi, M.

    2011-01-01

    We report on a new method for the microextraction and determination of zinc (II). The ion is accumulated via ionic-liquid cold-induced aggregation dispersive liquid-liquid microextraction (IL-CIA-DLLME) followed by flame atomic absorption spectrometry (FAAS). The ionic liquid (IL) 1-hexyl-3-methylimidazolium hexafluorophosphate is dispersed into a heated sample solution containing sodium hexafluorophosphate as a common ion source. The solution is then placed in an ice-water bath upon which a cloudy solution forms due to the decrease of the solubility of the IL. Zinc is complexed with 8-hydroxyquinoline and extracted into the IL. The enriched phase is dissolved in a diluting agent and introduced to the FAAS. The method is not influenced by variations in the ionic strength of the sample solution. Factors affecting the performance were evaluated and optimized. At optimum conditions, the limit of detection is 0.18 μg L -1 , and the relative standard deviation is 3.0% (at n=5). The method was validated by recovery experiments and by analyzing a certified reference material and successfully applied to the determination of Zn (II) in water and food samples. (author)

  20. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  1. In situ emulsification microextraction using a dicationic ionic liquid followed by magnetic assisted physisorption for determination of lead prior to micro-sampling flame atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Shokri, Masood; Beiraghi, Asadollah; Seidi, Shahram

    2015-01-01

    For the first time, a simple and efficient in situ emulsification microextraction method using a dicationic ionic liquid followed by magnetic assisted physisorption was presented to determine trace amounts of lead. In this method, 400 μL of 1.0 mol L −1 lithium bis (trifluoromethylsulfonyl) imide aqueous solution, Li[NTf 2 ], was added into the sample solution containing 100 μL of 1.0 mol L −1 1,3-(propyl-1,3-diyl) bis (3-methylimidazolium) chloride, [pbmim]Cl 2 , to form a water immiscible ionic liquid, [pbmim][NTf 2 ] 2 . This new in situ formed dicationic ionic liquid was applied as the acceptor phase to extract the lead-ammonium pyrrolidinedithiocarbamate (Pb-APDC) complexes from the sample solution. Subsequently, 30 mg of Fe 3 O 4 magnetic nanoparticles (MNPs) were added into the sample solution to collect the fine droplets of [pbmim][NTf 2 ] 2 , physisorptively. Finally, MNPs were eluted by acetonitrile, separated by an external magnetic field and the obtained eluent was subjected to micro-sampling flame atomic absorption spectrometry (FAAS) for further analysis. Comparing with other microextraction methods, no special devices and centrifugation step are required. Parameters influencing the extraction efficiency such as extraction time, pH, concentration of chelating agent, amount of MNPs and coexisting interferences were studied. Under the optimized conditions, this method showed high extraction recovery of 93% with low LOD of 0.7 μg L −1 . Good linearity was obtained in the range of 2.5–150 μg L −1 with determination coefficient (r 2 ) of 0.9921. Relative standard deviation (RSD%) for seven repeated measurements at the concentration of 10 μg L −1 was 4.1%. Finally, this method was successfully applied for determination of lead in some water and plant samples. - Highlights: • A dicationic ionic liquid was used as the extraction solvent, for the first time. • A simple and efficient in situ emulsification microextraction

  2. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  3. 3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations

    Science.gov (United States)

    Page, Alister J.; Elbourne, Aaron; Stefanovic, Ryan; Addicoat, Matthew A.; Warr, Gregory G.; Voïtchovsky, Kislon; Atkin, Rob

    2014-06-01

    In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level structure immersed in a viscous liquid and (d) it has been demonstrated that the IL structure at solid surfaces is a consequence of both thermodynamic and kinetic effects. The lateral structure of the PAN-graphite interface is highly ordered and consists of remarkably well-defined domains of a rhomboidal superstructure composed of propylammonium cations preferentially aligned along two of the three directions in the underlying graphite lattice. The nanostructure is primarily determined by the cation. Van der Waals interactions between the propylammonium chains and the surface mean that the cation is enriched in the surface layer, and is much less mobile than the anion. The presence of a heterogeneous lateral structure at an ionic liquid-solid interface has wide ranging ramifications for ionic liquid applications, including lubrication, capacitive charge storage and electrodeposition.In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level

  4. Room temperature ionic liquids enhanced the speciation of Cr(VI) and Cr(III) by hollow fiber liquid phase microextraction combined with flame atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Zeng, Chujie; Lin, Yao; Zhou, Neng; Zheng, Jiaoting; Zhang, Wei

    2012-01-01

    Highlights: ► First reported enhancement effect of RTILs in HF-LPME for the speciation of chromium. ► The addition of RTILs led to 3.5 times improvement of the sensitivity of Cr(VI). ► The proposed method is a simplicity, sensitivity, low cost, green method. - Abstract: A new method for the speciation of Cr(VI) and Cr(III) based on enhancement effect of room temperature ionic liquids (RTILs) for hollow fiber liquid phase microextraction (HF-LPME) combined with flame atomic absorption spectrometry (FAAS) was developed. Room temperature ionic liquids (RTILs) and diethyldithiocarbamate (DDTC) were used enhancement reagents and chelating reagent, respectively. The addition of room temperature ionic liquids led to 3.5 times improvement in the determination of Cr(VI). In this method, Cr(VI) reacts with DDTC yielding a hydrophobic complex, which is subsequently extracted into the lumen of hollow fiber, whereas Cr(III) is remained in aqueous solutions. The extraction organic phase was injected into FAAS for the determination of Cr(VI). Total Cr concentration was determined after oxidizing Cr(III) to Cr(VI) in the presence of KMnO 4 and using the extraction procedure mentioned above. Cr(III) was calculated by subtracting of Cr(VI) from the total Cr. Under optimized conditions, a detection limit of 0.7 ng mL −1 and an enrichment factor of 175 were achieved. The relative standard deviation (RSD) was 4.9% for Cr(VI) (40 ng mL −1 , n = 5). The proposed method was successfully applied to the speciation of chromium in natural water samples with satisfactory results.

  5. Room temperature ionic liquids enhanced the speciation of Cr(VI) and Cr(III) by hollow fiber liquid phase microextraction combined with flame atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Chujie, E-mail: cjzeng@126.com [Department of Chemistry and Material, Yulin Normal College, Yulin, Guangxi 537000 (China); Lin, Yao; Zhou, Neng; Zheng, Jiaoting; Zhang, Wei [Department of Chemistry and Material, Yulin Normal College, Yulin, Guangxi 537000 (China)

    2012-10-30

    Highlights: Black-Right-Pointing-Pointer First reported enhancement effect of RTILs in HF-LPME for the speciation of chromium. Black-Right-Pointing-Pointer The addition of RTILs led to 3.5 times improvement of the sensitivity of Cr(VI). Black-Right-Pointing-Pointer The proposed method is a simplicity, sensitivity, low cost, green method. - Abstract: A new method for the speciation of Cr(VI) and Cr(III) based on enhancement effect of room temperature ionic liquids (RTILs) for hollow fiber liquid phase microextraction (HF-LPME) combined with flame atomic absorption spectrometry (FAAS) was developed. Room temperature ionic liquids (RTILs) and diethyldithiocarbamate (DDTC) were used enhancement reagents and chelating reagent, respectively. The addition of room temperature ionic liquids led to 3.5 times improvement in the determination of Cr(VI). In this method, Cr(VI) reacts with DDTC yielding a hydrophobic complex, which is subsequently extracted into the lumen of hollow fiber, whereas Cr(III) is remained in aqueous solutions. The extraction organic phase was injected into FAAS for the determination of Cr(VI). Total Cr concentration was determined after oxidizing Cr(III) to Cr(VI) in the presence of KMnO{sub 4} and using the extraction procedure mentioned above. Cr(III) was calculated by subtracting of Cr(VI) from the total Cr. Under optimized conditions, a detection limit of 0.7 ng mL{sup -1} and an enrichment factor of 175 were achieved. The relative standard deviation (RSD) was 4.9% for Cr(VI) (40 ng mL{sup -1}, n = 5). The proposed method was successfully applied to the speciation of chromium in natural water samples with satisfactory results.

  6. Ultrasound-assisted ionic liquid dispersive liquid-liquid microextraction combined with graphite furnace atomic absorption spectrometric for selenium speciation in foods and beverages.

    Science.gov (United States)

    Tuzen, Mustafa; Pekiner, Ozlem Zeynep

    2015-12-01

    A rapid and environmentally friendly ultrasound assisted ionic liquid dispersive liquid liquid microextraction (USA-IL-DLLME) was developed for the speciation of inorganic selenium in beverages and total selenium in food samples by using graphite furnace atomic absorption spectrometry. Some analytical parameters including pH, amount of complexing agent, extraction time, volume of ionic liquid, sample volume, etc. were optimized. Matrix effects were also investigated. Enhancement factor (EF) and limit of detection (LOD) for Se(IV) were found to be 150 and 12 ng L(-1), respectively. The relative standard deviation (RSD) was found 4.2%. The accuracy of the method was confirmed with analysis of LGC 6010 Hard drinking water and NIST SRM 1573a Tomato leaves standard reference materials. Optimized method was applied to ice tea, soda and mineral water for the speciation of Se(IV) and Se(VI) and some food samples including beer, cow's milk, red wine, mixed fruit juice, date, apple, orange, grapefruit, egg and honey for the determination of total selenium. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. Theoretical study of atomic structure of Zionic excited state populations in a hot plasma and population inversions

    International Nuclear Information System (INIS)

    Guennou, Helene.

    1983-05-01

    This thesis presents a theoretical method for atomic-structure calculations (energy levels, wave functions, oscillator strengths): it is a modified Hartree-Fock method including the spin-orbit interaction in the variationnal process. Two applications are first described: one concerning the resonance lines of the Krypton isoelectronic sequence, the other having for purpose the interpretation of Lsub(α) and Lsub(β) satellites in Copper. A description is made of an original collisional-radiative model, which makes use of the preceding method, and allows to calculate the populations of a great number of ionic excited levels in a plasma. This model is used in a detailed study of the Al 10+ Lithium -like ion spectrum. It is able to explain the apparition of inversion populations for some special electronic densities and temperatures, for example between the levels corresponding to the transitions observed at 103.8, 105.7 and 154.7 A [fr

  8. Fluorination effects on the thermodynamic, thermophysical and surface properties of ionic liquids

    International Nuclear Information System (INIS)

    Vieira, N.S.M.; Luís, A.; Reis, P.M.; Carvalho, P.J.; Lopes-da-Silva, J.A.; Esperança, J.M.S.S.; Araújo, J.M.M.; Rebelo, L.P.N.; Freire, M.G.; Pereiro, A.B.

    2016-01-01

    Highlights: • Surface tension of fluorinated ionic liquids. • Thermophysical properties of fluorinated ionic liquids. • Thermal properties and thermodynamic functions. - Abstract: This paper reports the thermal, thermodynamic, thermophysical and surface properties of eight ionic liquids with fluorinated alkyl side chain lengths equal or greater than four carbon atoms. Melting and decomposition temperatures were determined together with experimental densities, surface tensions, refractive indices, dynamic viscosities and ionic conductivities in a temperature interval ranging from (293.15 to 353.15) K. The surface properties of these fluorinated ionic liquids were discussed and several thermodynamic functions, as well as critical temperatures, were estimated. Coefficients of isobaric thermal expansion, molecular volumes and free volume effects were calculated from experimental values of density and refractive index and compared with previous data. Finally, Walden plots were used to evaluate the ionicity of the investigated ionic liquids.

  9. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

    The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)

  10. Ionic thermometers

    International Nuclear Information System (INIS)

    Strnad, M.

    1975-01-01

    An original method of temperature measurement based on conductivity changes near the phase transition point of ionic compounds and suitable for the range from 200 to 700 0 C according to the thermometric compound used, is given. By choosing between two approaches it is posible to evaluate either a discrete value of temperature or continuous measurement in a range to about 50 0 C below the phase transition point of thermometric compounds. The extreme nonlinearity of conductivity of the chosen group of ionic crystals used as well as the technical applications developed in the laboratories have not previously been published. The aim of the research is the application of this measuring method for temperature indication in nuclear reactors. Preliminary tests in radiation fields in an experimental reactor are yielding a real hope in this direction. (author)

  11. Selective determination of inorganic cobalt in nutritional supplements by ultrasound-assisted temperature-controlled ionic liquid dispersive liquid phase microextraction and electrothermal atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Berton, Paula; Martinis, Estefanía M.; Martinez, Luis D.; Wuilloud, Rodolfo G.

    2012-01-01

    Highlights: ► Synergy of ultrasound energy and TILDLME technique for improved metal extraction. ► Highly selective determination of inorganic Co species at trace levels. ► Speciation analysis of Co in several nutritional supplements with highly complex matrices. ► Development of an environmentally friendly microextraction technique with minimal waste production and sample consumption. - Abstract: In the present work, a simple and rapid analytical method based on application of ionic liquids (ILs) for inorganic Co(II) species (iCo) microextraction in a variety of nutrient supplements was developed. Inorganic Co was initially chelated with 1-nitroso-2-naphtol (1N2N) reagent followed by a modern technique named ultrasound-assisted temperature-controlled ionic liquid dispersive liquid phase microextraction (USA-TILDLME). The extraction was performed with 1-hexyl-3-methylimidazolium hexafluorophosphate [C 6 mim][PF 6 ] with the aid of ultrasound to improve iCo recovery. Finally, the iCo-enriched IL phase was solubilized in methanol and directly injected into an electrothermal atomic absorption spectrometer (ETAAS). Several parameters that could influence iCo microextraction and detection were carefully studied. Since the main difficulty in these samples is caused by high concentrations of potential interfering ions, different approaches were evaluated to eliminate interferences. The limit of detection (LOD) was 5.4 ng L −1 , while the relative standard deviation (RSD) was 4.7% (at 0.5 μg L −1 Co level and n = 10), calculated from the peak height of absorbance signals. Selective microextraction of iCo species was achieved only by controlling the pH value during the procedure. The method was thus successfully applied for determination of iCo species in nutritional supplements.

  12. Iron species determination by task-specific ionic liquid-based in situ solvent formation dispersive liquid-liquid microextraction combined with flame atomic absorption spectrometry.

    Science.gov (United States)

    Sadeghi, Susan; Ashoori, Vahid

    2017-10-01

    The task-specific ionic liquid (TSIL) of 1-ethyl-3-methylimidazolium bromide functionalized with 8-hydroxyquinoline was used as a chelating agent and extracting solvent for dispersive liquid-liquid microextraction and subsequent determination of Fe(III) by flame atomic absorption spectrometry. The in situ solvent formation of TSIL using KPF 6 provided the desired water-immiscible ionic liquid. The total Fe concentration could be determined after pre-oxidation of Fe(II) to Fe(III). Various factors affecting the proposed extraction procedure were optimized. The proposed analytical conditions were: sample pH 5, TSIL amount 0.3% (w/v), KPF 6 amount 0.15% (w/v), anti-sticking 0.1% (w/v) and salt concentration 5% (w/v). Under optimal conditions, the linear dynamic ranges for Fe(III) and total Fe were 20-80 and 20-110 ng mL -1 , respectively, with a detection limit of 6.9 ng mL -1 for Fe(III) and relative standard deviation of 2.2%. The proposed method was successfully applied to the determination of trace Fe(III) in water (underground, tap, refined water and artificial sea water) and beverage (apple, tomato, and tea) samples. The developed method offers advantages such as simplicity, ease of operation, and extraction of Fe(III) from aqueous solutions without the use of organic solvent. It was successfully applied for iron speciation in different real samples. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  13. Ionic liquid-based ultrasound-assisted dispersive liquid-liquid microextraction combined with electrothermal atomic absorption spectrometry for a sensitive determination of cadmium in water samples

    International Nuclear Information System (INIS)

    Li Shengqing; Cai Shun; Hu Wei; Chen Hao; Liu Hanlan

    2009-01-01

    A new method was developed for the determination of cadmium in water samples using ionic liquid-based ultrasound-assisted dispersive liquid-liquid microextraction (IL-based USA-DLLME) followed by electrothermal atomic absorption spectrometry (ETAAS). The IL-based USA-DLLME procedure is free of volatile organic solvents, and there is no need for a dispersive solvent, in contrast to conventional DLLME. The ionic liquid, 1-hexyl-3-methylimidazolium hexafluorophosphate (HMIMPF 6 ), was quickly disrupted by an ultrasonic probe for 1 min and dispersed in water samples like a cloud. At this stage, a hydrophobic cadmium-DDTC complex was formed and extracted into the fine droplets of HMIMPF 6 . After centrifugation, the concentration of the enriched cadmium in the sedimented phase was determined by ETAAS. Some effective parameters of the complex formation and microextraction, such as the concentration of the chelating agent, the pH, the volume of the extraction solvent, the extraction time, and the salt effect, have been optimized. Under optimal conditions, a high extraction efficiency and selectivity were reached for the extraction of 1.0 ng of cadmium in 10.0 mL of water solution employing 73 μL of HMIMPF 6 as the extraction solvent. The enrichment factor of the method is 67. The detection limit was 7.4 ng L - 1 , and the characteristic mass (m 0 , 0.0044 absorbance) of the proposed method was 0.02 pg for cadmium (Cd). The relative standard deviation (RSD) for 11 replicates of 50 ng L - 1 Cd was 3.3%. The method was applied to the analysis of tap, well, river, and lake water samples and the Environmental Water Reference Material GSBZ 50009-88 (200921). The recoveries of spiked samples were in the range of 87.2-106%.

  14. Selective determination of inorganic cobalt in nutritional supplements by ultrasound-assisted temperature-controlled ionic liquid dispersive liquid phase microextraction and electrothermal atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Berton, Paula; Martinis, Estefania M. [Analytical Chemistry Research and Development Group (QUIANID), (LISAMEN-CCT-CONICET-Mendoza), Av. Ruiz Leal S/N Parque General San Martin, M 5502 IRA Mendoza (Argentina); Martinez, Luis D. [INQUISAL-CONICET, Departamento de Quimica Analitica, Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, San Luis (Argentina); Wuilloud, Rodolfo G., E-mail: rwuilloud@mendoza-conicet.gob.ar [Analytical Chemistry Research and Development Group (QUIANID), (LISAMEN-CCT-CONICET-Mendoza), Av. Ruiz Leal S/N Parque General San Martin, M 5502 IRA Mendoza (Argentina); Instituto de Ciencias Basicas, Universidad Nacional de Cuyo, Mendoza (Argentina)

    2012-02-03

    Highlights: Black-Right-Pointing-Pointer Synergy of ultrasound energy and TILDLME technique for improved metal extraction. Black-Right-Pointing-Pointer Highly selective determination of inorganic Co species at trace levels. Black-Right-Pointing-Pointer Speciation analysis of Co in several nutritional supplements with highly complex matrices. Black-Right-Pointing-Pointer Development of an environmentally friendly microextraction technique with minimal waste production and sample consumption. - Abstract: In the present work, a simple and rapid analytical method based on application of ionic liquids (ILs) for inorganic Co(II) species (iCo) microextraction in a variety of nutrient supplements was developed. Inorganic Co was initially chelated with 1-nitroso-2-naphtol (1N2N) reagent followed by a modern technique named ultrasound-assisted temperature-controlled ionic liquid dispersive liquid phase microextraction (USA-TILDLME). The extraction was performed with 1-hexyl-3-methylimidazolium hexafluorophosphate [C{sub 6}mim][PF{sub 6}] with the aid of ultrasound to improve iCo recovery. Finally, the iCo-enriched IL phase was solubilized in methanol and directly injected into an electrothermal atomic absorption spectrometer (ETAAS). Several parameters that could influence iCo microextraction and detection were carefully studied. Since the main difficulty in these samples is caused by high concentrations of potential interfering ions, different approaches were evaluated to eliminate interferences. The limit of detection (LOD) was 5.4 ng L{sup -1}, while the relative standard deviation (RSD) was 4.7% (at 0.5 {mu}g L{sup -1} Co level and n = 10), calculated from the peak height of absorbance signals. Selective microextraction of iCo species was achieved only by controlling the pH value during the procedure. The method was thus successfully applied for determination of iCo species in nutritional supplements.

  15. Combination of the ionic-to-atomic line intensity ratios from two test elements for the diagnostic of plasma temperature and electron number density in Inductively Coupled Plasma Atomic Emission Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tognoni, E. [Istituto per i Processi Chimico-Fisici, Area della Ricerca del Consiglio Nazionale delle Ricerche Via Moruzzi 1, 56124 Pisa (Italy)], E-mail: tognoni@ipcf.cnr.it; Hidalgo, M.; Canals, A. [Departamento de Quimica Analitica, Nutricion y Bromatologia. Universidad de Alicante. Apdo. 99, 03080, Alicante (Spain); Cristoforetti, G.; Legnaioli, S.; Salvetti, A.; Palleschi, V. [Istituto per i Processi Chimico-Fisici, Area della Ricerca del Consiglio Nazionale delle Ricerche Via Moruzzi 1, 56124 Pisa (Italy)

    2007-05-15

    In Inductively Coupled Plasma-Atomic Emission Spectroscopy (ICP-AES) spectrochemical analysis, the MgII(280.270 nm)/MgI(285.213 nm) ionic to atomic line intensity ratio is commonly used as a monitor of the robustness of operating conditions. This approach is based on the univocal relationship existing between intensity ratio and plasma temperature, for a pure argon atmospheric ICP in thermodynamic equilibrium. In a multi-elemental plasma in the lower temperature range, the measurement of the intensity ratio may not be sufficient to characterize temperature and electron density. In such a range, the correct relationship between intensity ratio and plasma temperature can be calculated only when the complete plasma composition is known. We propose the combination of the line intensity ratios of two test elements (double ratio) as an effective diagnostic tool for a multi-elemental low temperature LTE plasma of unknown composition. In particular, the variation of the double ratio allows us discriminating changes in the plasma temperature from changes in the electron density. Thus, the effects on plasma excitation and ionization possibly caused by introduction of different samples and matrices in non-robust conditions can be more accurately interpreted. The method is illustrated by the measurement of plasma temperature and electron density in a specific analytic case.

  16. Salt-assisted liquid-liquid microextraction of Cr(VI) ion using an ionic liquid for preconcentration prior to its determination by flame atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Majidi, B.; Shemirani, F.

    2012-01-01

    We report on the salt-assisted liquid-liquid microextraction of cationic complexes of Cr(VI) ion using the hydrophilic ionic liquid (IL) 1-butyl-3-methylimidazolium tetrafluoraborate and potassium hydrogen phosphate. This is a novel, simple, non-toxic and effective technique for sample pretreatment technique that displays large extraction efficiency and represents a new platform where Cr(VI) is complexed with 1,5-diphenylcarbazide (DPC) in sulfuric acid medium. It was applied to the extraction of Cr(VI) in the form of the Cr(VI)-DPC complex prior to its determination by flame atomic absorption spectrometry. Cr(III) ion also can be determined by this procedure after oxidation to Cr(VI). Extraction is mainly affected by the amount of water-soluble IL, the kind and quantity of inorganic salts, by pH and the concentration of DPC. Calibration plots are linear in the range from 3 to 150 μg L -1 of Cr(VI), and the limit of detection is 1. 25 μg L -1 . The method was successfully applied to the speciation and determination of trace levels of Cr(III) and Cr(VI) in environmental water samples containing high levels of dissolved salts or food grade salts. (author)

  17. Trace mercury determination in drinking and natural water samples by room temperature ionic liquid based-preconcentration and flow injection-cold vapor atomic absorption spectrometry.

    Science.gov (United States)

    Martinis, Estefanía M; Bertón, Paula; Olsina, Roberto A; Altamirano, Jorgelina C; Wuilloud, Rodolfo G

    2009-08-15

    A liquid-liquid extraction procedure (L-L) based on room temperature ionic liquid (RTIL) was developed for the preconcentration and determination of mercury in different water samples. The analyte was quantitatively extracted with 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim][PF(6)]) under the form of Hg-2-(5-bromo-2-pyridylazo)-5-diethylaminophenol (Hg-5-Br-PADAP) complex. A volume of 500 microl of 9.0 mol L(-1) hydrochloric acid was used to back-extract the analyte from the RTIL phase into an aqueous media prior to its analysis by flow injection-cold vapor atomic absorption spectrometry (FI-CV-AAS). A preconcentration factor of 36 was achieved upon preconcentration of 20 mL of sample. The limit of detection (LOD) obtained under the optimal conditions was 2.3ngL(-1) and the relative standard deviation (RSD) for 10 replicates at 1 microg L(-1) Hg(2+) was 2.8%, calculated with peaks height. The method was successfully applied to the determination of mercury in river, sea, mineral and tap water samples and a certified reference material (CRM).

  18. Trace mercury determination in drinking and natural water samples by room temperature ionic liquid based-preconcentration and flow injection-cold vapor atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Martinis, Estefania M.; Berton, Paula; Olsina, Roberto A.; Altamirano, Jorgelina C.; Wuilloud, Rodolfo G.

    2009-01-01

    A liquid-liquid extraction procedure (L-L) based on room temperature ionic liquid (RTIL) was developed for the preconcentration and determination of mercury in different water samples. The analyte was quantitatively extracted with 1-butyl-3-methylimidazolium hexafluorophosphate ([C 4 mim][PF 6 ]) under the form of Hg-2-(5-bromo-2-pyridylazo)-5-diethylaminophenol (Hg-5-Br-PADAP) complex. A volume of 500 μl of 9.0 mol L -1 hydrochloric acid was used to back-extract the analyte from the RTIL phase into an aqueous media prior to its analysis by flow injection-cold vapor atomic absorption spectrometry (FI-CV-AAS). A preconcentration factor of 36 was achieved upon preconcentration of 20 mL of sample. The limit of detection (LOD) obtained under the optimal conditions was 2.3 ng L -1 and the relative standard deviation (RSD) for 10 replicates at 1 μg L -1 Hg 2+ was 2.8%, calculated with peaks height. The method was successfully applied to the determination of mercury in river, sea, mineral and tap water samples and a certified reference material (CRM).

  19. Magnetic stirrer induced dispersive ionic-liquid microextraction for the determination of vanadium in water and food samples prior to graphite furnace atomic absorption spectrometry.

    Science.gov (United States)

    Naeemullah; Kazi, Tasneem Gul; Tuzen, Mustafa

    2015-04-01

    A new dispersive liquid-liquid microextraction, magnetic stirrer induced dispersive ionic-liquid microextraction (MS-IL-DLLME) was developed to quantify the trace level of vanadium in real water and food samples by graphite furnace atomic absorption spectrometry (GFAAS). In this extraction method magnetic stirrer was applied to obtained a dispersive medium of 1-butyl-3-methylimidazolium hexafluorophosphate [C4MIM][PF6] in aqueous solution of (real water samples and digested food samples) to increase phase transfer ratio, which significantly enhance the recovery of vanadium - 4-(2-pyridylazo) resorcinol (PAR) chelate. Variables having vital role on desired microextraction methods were optimised to obtain the maximum recovery of study analyte. Under the optimised experimental variables, enhancement factor (EF) and limit of detection (LOD) were achieved to be 125 and 18 ng L(-1), respectively. Validity and accuracy of the desired method was checked by analysis of certified reference materials (SLRS-4 Riverine water and NIST SRM 1515 Apple leaves). The relative standard deviation (RSD) for 10 replicate determinations at 0.5 μg L(-1) of vanadium level was found to be <5.0%. This method was successfully applied to real water and acid digested food samples. Copyright © 2014 Elsevier Ltd. All rights reserved.

  20. Synergetic enhancement effect of ionic liquid and diethyldithiocarbamate on the chemical vapor generation of nickel for its atomic fluorescence spectrometric determination in biological samples

    International Nuclear Information System (INIS)

    Zhang Chuan; Li Yan; Wu Peng; Yan Xiuping

    2009-01-01

    Room-temperature ionic liquid in combination with sodium diethyldithiocarbamate (DDTC) was used to synergetically improve the chemical vapor generation (CVG) of nickel. Volatile species of nickel were effectively generated through reduction of acidified analyte solution with KBH 4 in the presence of 0.02% DDTC and 25 mmol L -1 1-butyl-3-methylimidazolium bromide ([C 4 mim]Br) at room temperature. Thus, a new flow injection (FI)-CVG-atomic fluorescence spectrometric (FI-CVG-AFS) method was developed for determination of nickel with a detection limit of 0.65 μg L -1 (3 s) and a sampling frequency of 180 h -1 . With consumption of 0.5 mL sample solution, an enhancement factor of 2400 was obtained. The precision (RSD) for eleven replicate determinations of 20 μg L -1 Ni was 3.4%. The developed FI-CVG-AFS method was successfully applied to determination of trace Ni in several certified biological reference materials.

  1. Ionic liquids, electrolyte solutions including the ionic liquids, and energy storage devices including the ionic liquids

    Science.gov (United States)

    Gering, Kevin L.; Harrup, Mason K.; Rollins, Harry W.

    2015-12-08

    An ionic liquid including a phosphazene compound that has a plurality of phosphorus-nitrogen units and at least one pendant group bonded to each phosphorus atom of the plurality of phosphorus-nitrogen units. One pendant group of the at least one pendant group comprises a positively charged pendant group. Additional embodiments of ionic liquids are disclosed, as are electrolyte solutions and energy storage devices including the embodiments of the ionic liquid.

  2. A comparative evaluation of different ionic liquids for arsenic species separation and determination in wine varietals by liquid chromatography - hydride generation atomic fluorescence spectrometry.

    Science.gov (United States)

    Castro Grijalba, Alexander; Fiorentini, Emiliano F; Martinez, Luis D; Wuilloud, Rodolfo G

    2016-09-02

    The application of different ionic liquids (ILs) as modifiers for chromatographic separation and determination of arsenite [As(III)], arsenate [As(V)], dimethylarsonic acid (DMA) and monomethylarsonic acid (MMA) species in wine samples, by reversed-phase high performance liquid chromatography coupled to hydride generation atomic fluorescence spectrometry detection (RP-HPLC-HG-AFS) was studied in this work. Several factors influencing the chromatographic separation of the As species, such as pH of the mobile phase, buffer solution concentration, buffer type, IL concentration and length of alkyl groups in ILs were evaluated. The complete separation of As species was achieved using a C18 column in isocratic mode with a mobile phase composed of 0.5% (v/v) 1-octyl-3-methylimidazolium chloride ([C8mim]Cl) and 5% (v/v) methanol at pH 8.5. A multivariate methodology was used to optimize the variables involved in AFS detection of As species after they were separated by HPLC. The ILs showed remarkable performance for the separation of As species, which was obtained within 18min with a resolution higher than 0.83. The limits of detection for As(III), As(V), MMA and DMA were 0.81, 0.89, 0.62 and 1.00μg As L(-1). The proposed method was applied for As speciation analysis in white and red wine samples originated from different grape varieties. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Continuous 25-yr aerosol records at coastal Antarctica - I: inter-annual variability of ionic compounds and links to climate indices

    Energy Technology Data Exchange (ETDEWEB)

    Weller, Rolf; Koenig-Langlo, Gert (Alfred Wegener Inst. for Polar and Marine Research, Bremerhaven (Germany)), e-mail: Rolf.Weller@awi.de; Wagenbach, Dietmar; Elsaesser, Christoph (Institut fur Umweltphysik, Univ. of Heidelberg, Heidelberg (Germany)); Legrand, Michel (Laboratoire de Glaciologie et Geophysique de l' Environnement du Centre National de la Recherche Scientifique, St Martin d' Heres (France)); Tian-Kunze, Xiangshan (Institut fur Meereskunde, Univ. of Hamburg, Hamburg (Germany))

    2011-11-15

    The aerosol climatology at the coastal Antarctic Neumayer Station (NM) was investigated based on continuous, 25-yr long observations of biogenic sulphur components (methanesulfonate and non-sea salt sulphate), sea salt and nitrate. Although significant long-term trends could only be detected for nitrate (-3.6 +- 2.5% per year between 1983 and 1993 and +4.0 +- 3.2% per year from 1993-2007), non-harmonic periodicities between 2 and 5 yr were typical for all species. Dedicated time series analyses revealed that relations to sea ice extent and various circulation indices are weak at best or not significant. In particular, no consistent link between sea ice extent and sea salt loadings was evident suggesting only a rather local relevance of the NM sea salt record. Nevertheless, a higher Southern Annular Mode index tended to entail a lower biogenic sulphur signal. In examining the spatial uniformity of the NM findings we contrasted them to respective 17 yr records from the coastal Dumont d'Urville Station. We found similar long-term trends for nitrate, indicating an Antarctic-wide but not identifiable atmospheric signal, although any significant impact of solar activity or pollution could be ruled out. No inter-site variability on the multiannual scale was evident for the other ionic compounds

  4. Development of an in situ solvent formation microextraction and preconcentration method based on ionic liquids for the determination of trace cobalt (II in water samples by flame atomic absorption spectrometry

    Directory of Open Access Journals (Sweden)

    Mohammad Reza Jamali

    2017-02-01

    Full Text Available A simple in situ solvent formation microextraction (ISFME methodology based on the application of ionic liquid (IL as an extractant solvent and sodium hexafluorophosphate (NaPF6 as an ion-pairing agent was proposed for the preconcentration of the trace levels of cobalt ions. In this method cobalt was complexed with 2-(5-bromo-2-pyridylazo-5-diethylaminophenol (5-Br-PADAP and extracted into an ionic liquid phase. After phase separation, the enriched analyte in the final solution is determined by flame atomic absorption spectrometry (FAAS. Some effective factors that influence the microextraction efficiency were investigated and optimized. Under the optimum experimental conditions, the limit of detection and the enrichment factor were 0.97 μg L−1 and 50, respectively. The relative standard deviation (R.S.D. was obtained as 2.4%. The proposed method was assessed through the analysis of certified reference water and recovery experiments.

  5. Learning Ionic

    CERN Document Server

    Ravulavaru, Arvind

    2015-01-01

    This book is intended for those who want to learn how to build hybrid mobile applications using Ionic. It is also ideal for people who want to explore theming for Ionic apps. Prior knowledge of AngularJS is essential to complete this book successfully.

  6. QSTR with extended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis

    Energy Technology Data Exchange (ETDEWEB)

    Roy, Kunal, E-mail: kunalroy_in@yahoo.com [Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032 (India); Das, Rudra Narayan [Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032 (India)

    2010-11-15

    Aldehydes are a toxic class of chemicals causing severe health hazards. In this background, quantitative structure-toxicity relationship (QSTR) models have been developed in the present study using Extended Topochemical Atom (ETA) indices for a large group of 77 aromatic aldehydes for their acute toxicity against the protozoan ciliate Tetrahymena pyriformis. The ETA models have been compared with those developed using various non-ETA topological indices. Attempt was also made to include the n-octanol/water partition coefficient (log K{sub o/w}) as an additional descriptor considering the importance of hydrophobicity in toxicity prediction. Thirty different models were developed using different chemometric tools. All the models have been validated using internal validation and external validation techniques. The statistical quality of the ETA models was found to be comparable to that of the non-ETA models. The ETA models have shown the important effects of steric bulk, lipophilicity, presence of electronegative atom containing substituents and functionality of the aldehydic oxygen to the toxicity of the aldehydes. The best ETA model (without using log K{sub o/w}) shows encouraging statistical quality (Q{sub int}{sup 2}=0.709,Q{sub ext}{sup 2}=0.744). It is interesting to note that some of the topological models reported here are better in statistical quality than previously reported models using quantum chemical descriptors.

  7. Solid phase extraction of cadmium on 2-mercaptobenzothiazole loaded on sulfur powder in the medium of ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate and cold vapor generation-atomic absorption spectrometric determination

    International Nuclear Information System (INIS)

    Pourreza, N.; Ghanemi, K.

    2010-01-01

    A novel solid phase extractor for preconcentration of cadmium at ng L -1 levels has been developed. Cadmium ions were retained on a column packed with sulfur powder modified with 2-mercaptobenzothiazole (2-MBT) in the medium of 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim] + PF 6 - ) ionic liquid. The presence of ionic liquid during modification of sulfur enhanced the retention of cadmium ions on the column. The retained cadmium ions were eluted with 2 mol L -1 solution of HCl and measured by cold vapor generation-atomic absorption spectrometry (CVG-AAS). By using reaction cell-gas liquid separator (RC-GLS), gaseous cadmium vapors were produced and reached the atomic absorption spectrometer, instantaneously. The influence of different variables on both processes of solid phase extraction and CVG-AAS determination of cadmium ions was investigated. The calibration curve was linear in the range of 10-200 ng L -1 of cadmium in the initial solution with r = 0.9992 (n = 8) under optimum conditions. The limit of detection based on three times the standard deviation of the blank (3S b , n = 10) was 4.6 ng L -1 . The relative standard deviation (R.S.D.) of 25 and 150 ng L -1 of cadmium was 4.1 and 2.2% (n = 8), respectively. The procedure was validated by the analysis of a certified reference material (DORM-3), water and fish samples.

  8. CHANGES IN OSMOTIC AND IONIC INDICATORS IN Ananas comosus (L. cv. MD GOLD PRE-TREATED WITH PHYTOHORMONES AND SUBMITTED TO SALINE MEDIUM

    Directory of Open Access Journals (Sweden)

    YURI LIMA MELO

    Full Text Available ABSTRACT The aim of this study was to evaluate the effect of NaCl on the hydroponic culture of cv. MD Gold pineapple pretreated with the phytohormones naphthaleneacetic acid (NAA and 6-benzylaminopurine (BAP using indicators of water stress and osmotic adjustment. Pineapple seedlings from saline treatments in the absence (-NB and presence (+NB of the phytohormones during the in vitro culture were grown in Hoagland & Arnon (1950 nutrient solution in the absence and presence of different NaCl concentrations (50; 100 and 150 mM for 10 days in a greenhouse. Plants obtained from in vitro culture pretreated with phytoregulators (+NB showed distinct physiological responses compared to non-treated plants (-NB in relation to dry mass (DM in roots, electrolyte leakage (EL and Na+ and K+ concentrations in leaves and roots, and also regarding soluble sugars (TSS, free amino acids (TFAA and proline (PRO concentrations in leaves. Additionally, salt treatments induced similar responses in -NB and +NB plants, however differing in relation to intensity and the studied organs. The presence of NaCl in the solution reduced leaf DM in the -NB treatment, the leaf relative water content in -NB and +NB, and root RWC only in the -NB treatment. High levels of NaCl increased leaf EL in the +NB treatment. Potassium levels decreased with the increase of NaCl concentrations in nutrient solution for leaves and roots submitted to -NB treatment and for roots submitted to +NB treatment. Leaf potassium levels increased in +NB treatment regardless of salt treatment. No ionic toxic effects were identified except for roots subjected to 150 mM NaCl solution both for -NB and +NB conditions. TSS concentrations decreased with increasing NaCl concentration in leaves for both -NB and +NB treatments. Furthermore, TFAA and PRO showed increased levels in leaves subjected to saline stress, being more expressive in -NB treatment. In conclusion, pretreatment with growth regulators in pineapple

  9. The Validity of 21 cm Spin Temperature as a Kinetic Temperature Indicator in Atomic and Molecular Gas

    Energy Technology Data Exchange (ETDEWEB)

    Shaw, Gargi [Dept. of Physics, UM-DAE Centre for Excellence in Basic Sciences, University of Mumbai, Mumbai 400098 (India); Ferland, G. J. [Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506 (United States); Hubeny, I., E-mail: gargishaw@gmail.com, E-mail: gary@uky.edu, E-mail: hubeny@as.arizona.edu [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States)

    2017-07-10

    The gas kinetic temperature ( T {sub K} ) of various interstellar environments is often inferred from observations that can deduce level populations of atoms, ions, or molecules using spectral line observations; H i 21 cm is perhaps the most widely used, and has a long history. Usually the H i 21 cm line is assumed to be in thermal equilibrium and the populations are given by the Boltzmann distribution. A variety of processes, many involving Ly α , can affect the 21 cm line. Here we show how this is treated in the spectral simulation code Cloudy, and present numerical simulations of environments where this temperature indicator is used, with a detailed treatment of the physical processes that determine level populations within H{sup 0}. We discuss situations where this temperature indicator traces T {sub K}, cases where it fails, as well as the effects of Ly α pumping on the 21 cm spin temperature. We also show that the Ly α excitation temperature rarely traces the gas kinetic temperature.

  10. Development of a new green non-dispersive ionic liquid microextraction method in a narrow glass column for determination of cadmium prior to couple with graphite furnace atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Naeemullah, E-mail: naeemullah433@yahoo.com [Gaziosmanpaşa University, Faculty of Science and Arts, Chemistry Department, 60250 Tokat (Turkey); National Centre of Excellence in Analytical Chemistry, University of Sindh, Jamshoro 76080 (Pakistan); Kazi, Tasneem Gul [National Centre of Excellence in Analytical Chemistry, University of Sindh, Jamshoro 76080 (Pakistan); Tuzen, Mustafa [Gaziosmanpaşa University, Faculty of Science and Arts, Chemistry Department, 60250 Tokat (Turkey); Shah, Faheem; Afridi, Hassan Imran [National Centre of Excellence in Analytical Chemistry, University of Sindh, Jamshoro 76080 (Pakistan); Citak, Demirhan [Gaziosmanpaşa University, Faculty of Science and Arts, Chemistry Department, 60250 Tokat (Turkey)

    2014-02-17

    Graphical abstract: -- Highlights: •A novel and rapid non-dispersive ionic liquid based microextractions. •We used a long narrow glass column to provide more contact area between two media (aqueous and extractive). •APDC using as complexing agent and analyzed by GFAAS. •Introduced a novel approach that reduced solvent consumption, effort, time. •It was applied for determination of understudy analytes in real water sample. -- Abstract: Easy and innovative non-dispersive ionic liquid based microextraction (NDILME) has been developed for preconcentration of trace level of cadmium (Cd) in aqueous real surface water samples prior to couple with graphite furnace atomic absorption spectrometry (GFAAS). A 200 cm long narrow glass column containing aqueous solution of standard/sample was used to increase phase transfer ratio by providing more contact area between two medium (aqueous and extractive), which drastically improve the recoveries of labile hydrophobic chelate of Cd ammonium pyrrolidinedithiocarbamate (APDC), into ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate [C{sub 4}mim][PF{sub 6}]. Different aspect of the desire method have been investigated and optimized. Under the optimized key experimental variables, limit of detection (LOD) and enhancement factor (EF) were achieved to be 0.5 ng L{sup −1} and 150, respectively. Reliability of the model method was checked by relative standard deviation (%RSD), which was found to be < 5%. Validity and accuracy of the developed method was checked by analysis of certified reference water samples (SLRS-4 Riverine water) using standard addition method. Application of the model method was productively performed by analysis of Cd in real surface water samples (tap and sea)

  11. Terrestrial energetic neutral atom emissions and the ground-based geomagnetic indices: First daylong observations by IBEX

    Science.gov (United States)

    Ogasawara, K.; Dayeh, M. A.; Fuselier, S. A.; Goldstein, J.; McComas, D. J.; Valek, P. W.

    2017-12-01

    We report daylong continuous observations of bright terrestrial energetic neutral atom (ENA) emissions in the energy of 0.5-6.0 keV by Interstellar Boundary Explorer (IBEX). The unique vantage point of IBEX, 48 Earth radii (Re) from the dawn/dusk side, made an unprecedented long duration monitoring of ENAs possible from almost stable locations. This type of observation is difficult with the other ENA imager satellites since they are orbiting closer to the Earth in shorter periods. The studied energy range is unique due to the coverage of the transition from the solar wind plasma to the magnetospheric particles with a single sensor. In addition, the Coulomb decay becomes important for the protons with energy less than 1 keV. In order to minimize contamination from the sub-solar magnetosphere or the cusp emissions, we focused on two events when the auroral electrojet (AE) index exceeded 300 nT in this study. We will also show the ENA images from Two Wide-Angle Imaging Neutral-Atom Spectrometers (TWINS) in support of the IBEX observations. We found a significant correlation between the observed ENA profile and the AE indices, whose correlation coefficients were maximized at >0.75 for >1.4 keV energy. There are systematic differences between two events in terms of AU, AL, and Asy-H correlations: One event has the stronger AU correlation than AL and the Asy-H correlation, suggesting partial ring current contribution. The other has the stronger AL correlation than AU without Asy-H correlation, which suggests substorm related ENA emissions. On the contrary, we could not find a meaningful correlation with Sym-H for these two events. The other important finding is the decay time of these ENA emissions. The observed e-folding decay time, 2 to 4 hours for most of the energy bands, was a little shorter than the conventional ring-current decay time (typically >6 hours) expected from the charge exchange and the field-line curvature effect, suggesting the stronger effect of the

  12. Inverse associations between obesity indicators and thymic T-cell production levels in aging atomic-bomb survivors.

    Directory of Open Access Journals (Sweden)

    Kengo Yoshida

    Full Text Available Reduction of the naive T-cell population represents a deteriorating state in the immune system that occurs with advancing age. In animal model studies, obesity compromises the T-cell immune system as a result of enhanced adipogenesis in primary lymphoid organs and systemic inflammation. In this study, to test the hypothesis that obesity may contribute to the aging of human T-cell immunity, a thousand atomic-bomb survivors were examined for obesity status and ability to produce naive T cells, i.e., T-cell receptor excision circle (TREC numbers in CD4 and CD8 T cells. The number of TRECs showed a strong positive correlation with naive T cell numbers, and lower TREC numbers were associated with higher age. We found that the TREC number was inversely associated with levels of obesity indicators (BMI, hemoglobin A1c and serum CRP levels. Development of type-2 diabetes and fatty liver was also associated with lower TREC numbers. This population study suggests that obesity with enhanced inflammation is involved in aging of the human T-cell immune system. Given the fact that obesity increases the risk of numerous age-related diseases, attenuated immune competence is a possible mechanistic link between obesity and disease development among the elderly.

  13. Inverse associations between obesity indicators and thymic T-cell production levels in aging atomic-bomb survivors.

    Science.gov (United States)

    Yoshida, Kengo; Nakashima, Eiji; Kubo, Yoshiko; Yamaoka, Mika; Kajimura, Junko; Kyoizumi, Seishi; Hayashi, Tomonori; Ohishi, Waka; Kusunoki, Yoichiro

    2014-01-01

    Reduction of the naive T-cell population represents a deteriorating state in the immune system that occurs with advancing age. In animal model studies, obesity compromises the T-cell immune system as a result of enhanced adipogenesis in primary lymphoid organs and systemic inflammation. In this study, to test the hypothesis that obesity may contribute to the aging of human T-cell immunity, a thousand atomic-bomb survivors were examined for obesity status and ability to produce naive T cells, i.e., T-cell receptor excision circle (TREC) numbers in CD4 and CD8 T cells. The number of TRECs showed a strong positive correlation with naive T cell numbers, and lower TREC numbers were associated with higher age. We found that the TREC number was inversely associated with levels of obesity indicators (BMI, hemoglobin A1c) and serum CRP levels. Development of type-2 diabetes and fatty liver was also associated with lower TREC numbers. This population study suggests that obesity with enhanced inflammation is involved in aging of the human T-cell immune system. Given the fact that obesity increases the risk of numerous age-related diseases, attenuated immune competence is a possible mechanistic link between obesity and disease development among the elderly.

  14. Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus.

    Science.gov (United States)

    Das, Rudra Narayan; Roy, Kunal

    2014-06-01

    Hazardous potential of ionic liquids is becoming an issue of high concern with increasing application of these compounds in various industrial processes. Predictive toxicological modeling on ionic liquids provides a rational assessment strategy and aids in developing suitable guidance for designing novel analogues. The present study attempts to explore the chemical features of ionic liquids responsible for their ecotoxicity towards the green algae Scenedesmus vacuolatus by developing mathematical models using extended topochemical atom (ETA) indices along with other categories of chemical descriptors. The entire study has been conducted with reference to the OECD guidelines for QSAR model development using predictive classification and regression modeling strategies. The best models from both the analyses showed that ecotoxicity of ionic liquids can be decreased by reducing chain length of cationic substituents and increasing hydrogen bond donor feature in cations, and replacing bulky unsaturated anions with simple saturated moiety having less lipophilic heteroatoms. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Cold chemistry with ionic partners: quantum features of HeH+(1Σ) with H(1S) at ultralow energies.

    Science.gov (United States)

    Bovino, S; Tacconi, M; Gianturco, F A

    2011-07-28

    Quantum reactive calculations are presented for an ion-atom reaction involving the HeH(+)cation and its destruction via a barrierless interaction with H atoms. The range of collision energies considered is that of a cold trap regime (around and below millikelvin) where the ionic partner could be spatially confined. Specific resonant features caused by the interplay of the strong ionic interaction with the very slow partners' dynamics are found and analyzed. Indications are also given on the consequences of the abstraction mechanism that acts for this reaction at low energies. © 2011 American Chemical Society

  16. Ionic liquid-assisted multiwalled carbon nanotube-dispersive micro-solid phase extraction for sensitive determination of inorganic As species in garlic samples by electrothermal atomic absorption spectrometry

    Science.gov (United States)

    Grijalba, Alexander Castro; Escudero, Leticia B.; Wuilloud, Rodolfo G.

    2015-08-01

    A highly sensitive dispersive micro-solid phase extraction (D-μ-SPE) method combining an ionic liquid (IL) and multi-walled carbon nanotubes (MWCNTs) for inorganic As species (As(III) and As(V)) species separation and determination in garlic samples by electrothermal atomic absorption spectrometry (ETAAS) was developed. Trihexyl(tetradecil)phosphonium chloride IL was used to form an ion pair with the arsenomolybdate complex obtained by reaction of As(V) with molybdate ion. Afterwards, 1.0 mg of MWCNTs was dispersed for As(V) extraction and the supernatant was separated by centrifugation. MWCNTs were re-dispersed with tetradecyltrimethylammonium bromide surfactant and ultrasound followed by direct injection into the graphite furnace of ETAAS for As determination. Pyrolysis and atomization conditions were carefully studied for complete decomposition of MWCNTs and IL matrices. Under optimum conditions, an extraction efficiency of 100% and a preconcentration factor of 70 were obtained with 5 mL of garlic extract. The detection limit was 7.1 ng L- 1 and the relative standard deviations (RSDs) for six replicate measurements at 5 μg L- 1 of As were 5.4% and 4.8% for As(III) and As(V), respectively. The proposed D-μ-SPE method allowed the efficient separation and determination of inorganic As species in a complex matrix such as garlic extract.

  17. Ionic polarization

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1992-01-01

    Ferroelectricity occurs in many different kinds of materials. Many of the technologically important solids, which are ferroelectric, can be classified as ionic. Any microscopic theory of ferroelectricity must contain a description of local polarization forces. We have collaborated in the development of a theory of ionic polarization which is quite successful. Its basic assumption is that the polarization is derived from the properties of the individual ions. We have applied this theory successfully to diverse subjects as linear and nonlinear optical response, phonon dispersion, and piezoelectricity. We have developed numerical methods using the local Density approximation to calculate the multipole polarizabilities of ions when subject to various fields. We have also developed methods of calculating the nonlinear hyperpolarizability, and showed that it can be used to explain light scattering experiments. This paper elaborates on this polarization theory

  18. Fluctuating hydrodynamics for ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Lazaridis, Konstantinos [Department of Mathematics and Statistics, Washington State University, Pullman, 99163 (United States); Wickham, Logan [Department of Computer Science, Washington State University, Richland, 99354 (United States); Voulgarakis, Nikolaos, E-mail: n.voulgarakis@wsu.edu [Department of Mathematics and Statistics, Washington State University, Pullman, 99163 (United States)

    2017-04-25

    We present a mean-field fluctuating hydrodynamics (FHD) method for studying the structural and transport properties of ionic liquids in bulk and near electrified surfaces. The free energy of the system consists of two competing terms: (1) a Landau–Lifshitz functional that models the spontaneous separation of the ionic groups, and (2) the standard mean-field electrostatic interaction between the ions in the liquid. The numerical approach used to solve the resulting FHD-Poisson equations is very efficient and models thermal fluctuations with remarkable accuracy. Such density fluctuations are sufficiently strong to excite the experimentally observed spontaneous formation of liquid nano-domains. Statistical analysis of our simulations provides quantitative information about the properties of ionic liquids, such as the mixing quality, stability, and the size of the nano-domains. Our model, thus, can be adequately parameterized by directly comparing our prediction with experimental measurements and all-atom simulations. Conclusively, this work can serve as a practical mathematical tool for testing various theories and designing more efficient mixtures of ionic liquids. - Highlights: • A new fluctuating hydrodynamics method for ionic liquids. • Description of ionic liquid morphology in bulk and near electrified surfaces. • Direct comparison with experimental measurements.

  19. Auger Spectra and Different Ionic Charges Following 3s, 3p and 3d Sub-Shells Photoionization of Kr Atoms

    Directory of Open Access Journals (Sweden)

    Yehia A. Lotfy

    2006-01-01

    Full Text Available The decay of inner-shell vacancy in an atom through radiative and non-radiative transitions leads to final charged ions. The de-excitation decay of 3s, 3p and 3d vacancies in Kr atoms are calculated using Monte-Carlo simulation method. The vacancy cascade pathway resulted from the de-excitation decay of deep core hole in 3s subshell in Kr atoms is discussed. The generation of spectator vacancies during the vacancy cascade development gives rise to Auger satellite spectra. The last transitions of the de-excitation decay of 3s, 3p and 3d holes lead to specific charged ions. Dirac-Fock-Slater wave functions are adapted to calculate radiative and non-radiative transition probabilities. The intensity of Kr^{4+} ions are high for 3s hole state, whereas Kr^{3+} and Kr^{2+} ions have highest intensities for 3p and 3d hole states, respectively. The present results of ion charge state distributions agree well with the experimental data.

  20. A novel task specific magnetic polymeric ionic liquid for selective preconcentration of potassium in oil samples using centrifuge-less dispersive liquid-liquid microextraction technique and its determination by flame atomic emission spectroscopy.

    Science.gov (United States)

    Beiraghi, Asadollah; Shokri, Masood

    2018-02-01

    In the present study a new centrifuge-less dispersive liquid-liquid microextraction technique based on application of a new task specific magnetic polymeric ionic liquid (TSMPIL) as a chelating and extraction solvent for selective preconcentration of trace amounts of potassium from oil samples is developed, for the first time. After extraction, the fine droplets of TSMPIL were transferred into an eppendorf tube and diluted to 500µL using distilled water. Then, the enriched analyte was determined by flame atomic emission spectroscopy (FAES). Several important factors affecting both the complexation and extraction efficiency including extraction time, rate of vortex agitator, amount of carbonyl iron powder, pH of sample solution, volume of ionic liquid as well as effects of interfering species were investigated and optimized. Under the optimal conditions, the limits of detection (LOD) and quantification (LOQ) were 0.5 and 1.6µgL -1 respectively with the preconcentration factor of 128. The precision (RSD %) for seven replicate determinations at 10µgL -1 of potassium was better than 3.9%. The relative recoveries for the spiked samples were in the acceptable range of 95-104%. The results demonstrated that no remarkable interferences are created by other various ions in the determination of potassium, so that the tolerance limits (W Ion /W K ) of major cations and anions were in the range of 2500-10,000. The purposed method was successfully applied for the analysis of potassium in some oil samples. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Lewis acidity dependency of the electrochemical window of zinc chloride-1-ethyl-3-methylimidazolium chloride ionic liquids

    International Nuclear Information System (INIS)

    Hsiu, S-I; Huang, J.-F.; Sun, I-W.; Yuan, C.-H.; Shiea, Jantaie

    2002-01-01

    Negative ion fast atom bombardment mass spectra (FAB-MS) recorded for ZnCl 2 -1-ethyl-3-methylimidazolium chloride (ZnCl 2 -EMIC) ionic liquids with various compositions indicate that various Lewis acidic chlorozincate clusters (ZnCl 3 - , Zn 2 Cl 5 - and Zn 3 Cl 7 - ) are present in ZnCl 2 -EMIC ionic liquids depending on the percentage of ZnCl 2 used in preparing the ionic liquids; higher ZnCl 2 percentage favors the larger clusters. Cyclic voltammetry reveals that the potential limits for a basic 1:3 ZnCl 2 -EMIC melt correspond to the cathodic reduction of EMI + and anodic oxidation of Cl - , giving an electrochemical window of approximately 3.0 V which is the same as that observed for basic AlCl 3 -EMIC ionic liquids. For acidic ionic liquids that have a ZnCl 2 /EMIC molar ratio higher than 0.5:1, the negative potential limit is due to the deposition of metallic zinc, and the positive potential limit is due to the oxidation of the chlorozincate complexes. All the acidic ionic liquids exhibit an electrochemical window of approximately 2 V, although the potential limits shifted in the positive direction with increasing ZnCl 2 mole ratio. Underpotential deposition of zinc was observed on Pt and Ni electrodes in the acidic ionic liquids. At proper temperatures and potentials, crystalline zinc electrodeposits were obtained from the acidic ionic liquids

  2. The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes

    Czech Academy of Sciences Publication Activity Database

    Bultinck, P.; Cooper, D.L.; Ponec, Robert

    2010-01-01

    Roč. 114, č. 33 (2010), s. 8754-8763 ISSN 1089-5639 R&D Projects: GA ČR GA203/09/0118 Institutional research plan: CEZ:AV0Z40720504 Keywords : shared electron distribution index * domain averaged fermi holes * atoms in molecules Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.732, year: 2010

  3. Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations

    International Nuclear Information System (INIS)

    Sartbaeva, Asel; Wells, Stephen A; Redfern, Simon A T; Hinton, Richard W; Reed, Stephen J B

    2005-01-01

    Ionic diffusion in the quartz-β-eucryptite system is studied by DC transport measurements, SIMS and atomistic simulations. Transport data show a large transient increase in ionic current at the α-β phase transition of quartz (the Hedvall effect). The SIMS data indicate two diffusion processes, one involving rapid Li + motion and the other involving penetration of Al and Li atoms into quartz at the phase transition. Atomistic simulations explain why the fine microstructure of twin domain walls in quartz near the transition does not hinder Li + diffusion

  4. Ionic liquid-assisted multiwalled carbon nanotube-dispersive micro-solid phase extraction for sensitive determination of inorganic As species in garlic samples by electrothermal atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Grijalba, Alexander Castro; Escudero, Leticia B.; Wuilloud, Rodolfo G.

    2015-01-01

    A highly sensitive dispersive micro-solid phase extraction (D-μ-SPE) method combining an ionic liquid (IL) and multi-walled carbon nanotubes (MWCNTs) for inorganic As species (As(III) and As(V)) species separation and determination in garlic samples by electrothermal atomic absorption spectrometry (ETAAS) was developed. Trihexyl(tetradecil)phosphonium chloride IL was used to form an ion pair with the arsenomolybdate complex obtained by reaction of As(V) with molybdate ion. Afterwards, 1.0 mg of MWCNTs was dispersed for As(V) extraction and the supernatant was separated by centrifugation. MWCNTs were re-dispersed with tetradecyltrimethylammonium bromide surfactant and ultrasound followed by direct injection into the graphite furnace of ETAAS for As determination. Pyrolysis and atomization conditions were carefully studied for complete decomposition of MWCNTs and IL matrices. Under optimum conditions, an extraction efficiency of 100% and a preconcentration factor of 70 were obtained with 5 mL of garlic extract. The detection limit was 7.1 ng L −1 and the relative standard deviations (RSDs) for six replicate measurements at 5 μg L −1 of As were 5.4% and 4.8% for As(III) and As(V), respectively. The proposed D-μ-SPE method allowed the efficient separation and determination of inorganic As species in a complex matrix such as garlic extract. - Highlights: • Efficient retention and preconcentration of As by combining an IL with MWCNTs • Determination of As by ETAAS with direct injection of MWCNTs • Thermal degradation of MWCNTs in the graphite furnace of ETAAS • Highly sensitive speciation and determination of As in garlic

  5. Ionic liquid-assisted multiwalled carbon nanotube-dispersive micro-solid phase extraction for sensitive determination of inorganic As species in garlic samples by electrothermal atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Grijalba, Alexander Castro; Escudero, Leticia B.; Wuilloud, Rodolfo G., E-mail: rwuilloud@mendoza-conicet.gob.ar

    2015-08-01

    A highly sensitive dispersive micro-solid phase extraction (D-μ-SPE) method combining an ionic liquid (IL) and multi-walled carbon nanotubes (MWCNTs) for inorganic As species (As(III) and As(V)) species separation and determination in garlic samples by electrothermal atomic absorption spectrometry (ETAAS) was developed. Trihexyl(tetradecil)phosphonium chloride IL was used to form an ion pair with the arsenomolybdate complex obtained by reaction of As(V) with molybdate ion. Afterwards, 1.0 mg of MWCNTs was dispersed for As(V) extraction and the supernatant was separated by centrifugation. MWCNTs were re-dispersed with tetradecyltrimethylammonium bromide surfactant and ultrasound followed by direct injection into the graphite furnace of ETAAS for As determination. Pyrolysis and atomization conditions were carefully studied for complete decomposition of MWCNTs and IL matrices. Under optimum conditions, an extraction efficiency of 100% and a preconcentration factor of 70 were obtained with 5 mL of garlic extract. The detection limit was 7.1 ng L{sup −1} and the relative standard deviations (RSDs) for six replicate measurements at 5 μg L{sup −1} of As were 5.4% and 4.8% for As(III) and As(V), respectively. The proposed D-μ-SPE method allowed the efficient separation and determination of inorganic As species in a complex matrix such as garlic extract. - Highlights: • Efficient retention and preconcentration of As by combining an IL with MWCNTs • Determination of As by ETAAS with direct injection of MWCNTs • Thermal degradation of MWCNTs in the graphite furnace of ETAAS • Highly sensitive speciation and determination of As in garlic.

  6. Extraction and preconcentration of trace Al and Cr from vegetable samples by vortex-assisted ionic liquid-based dispersive liquid-liquid microextraction prior to atomic absorption spectrometric determination.

    Science.gov (United States)

    Altunay, Nail; Yıldırım, Emre; Gürkan, Ramazan

    2018-04-15

    In the study, a simple, and efficient microextraction approach, which is termed as vortex-assisted ionic liquid-based dispersive liquid-liquid microextraction (VA-IL-DLLME), was developed for flame atomic absorption spectrometric analysis of aluminum (Al) and chromium (Cr) in vegetables. The method is based on the formation of anionic chelate complexes of Al(III) and Cr(VI) with o-hydroxy azo dye, at pH 6.5, and then extraction of the hydrophobic ternary complexes formed in presence of cetyltrimethylammonium bromide (CTAB) into a 125 μL volume of 1-butyl-3-methylimidazolium bis(trifluorosulfonyl)imide [C 4 mim][Tf 2 N]) as extraction solvent. Under optimum conditions, the detection limits were 0.02 µg L -1 in linear working range of 0.07-100 µg L -1 for Al(III), and 0.05 µg L -1 in linear working range of 0.2-80 µg L -1 for Cr(VI). After the validation by analysis of a certified reference material (CRM), the method was successfully applied to the determination of Al and Cr in vegetables using standard addition method. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Thermotropic Ionic Liquid Crystals

    Science.gov (United States)

    Axenov, Kirill V.; Laschat, Sabine

    2011-01-01

    The last five years’ achievements in the synthesis and investigation of thermotropic ionic liquid crystals are reviewed. The present review describes the mesomorphic properties displayed by organic, as well as metal-containing ionic mesogens. In addition, a short overview on the ionic polymer and self-assembled liquid crystals is given. Potential and actual applications of ionic mesogens are also discussed. PMID:28879986

  8. Thermotropic Ionic Liquid Crystals.

    Science.gov (United States)

    Axenov, Kirill V; Laschat, Sabine

    2011-01-14

    The last five years' achievements in the synthesis and investigation of thermotropic ionic liquid crystals are reviewed. The present review describes the mesomorphic properties displayed by organic, as well as metal-containing ionic mesogens. In addition, a short overview on the ionic polymer and self-assembled liquid crystals is given. Potential and actual applications of ionic mesogens are also discussed.

  9. Thermotropic Ionic Liquid Crystals

    OpenAIRE

    Axenov, Kirill V.; Laschat, Sabine

    2011-01-01

    The last five years’ achievements in the synthesis and investigation of thermotropic ionic liquid crystals are reviewed. The present review describes the mesomorphic properties displayed by organic, as well as metal-containing ionic mesogens. In addition, a short overview on the ionic polymer and self-assembled liquid crystals is given. Potential and actual applications of ionic mesogens are also discussed.

  10. Ionic Adsorption and Desorption of CNT Nanoropes

    Directory of Open Access Journals (Sweden)

    Jun-Jun Shang

    2016-09-01

    Full Text Available A nanorope is comprised of several carbon nanotubes (CNTs with different chiralities. A molecular dynamic model is built to investigate the ionic adsorption and desorption of the CNT nanoropes. The charge distribution on the nanorope is obtained by using a modified gradient method based on classical electrostatic theory. The electrostatic interactions among charged carbon atoms are calculated by using the Coulomb law. It was found here that the charged nanorope can adsorb heavy metal ions, and the adsorption and desorption can be realized by controlling the strength of applied electric field. The distance between the ions and the nanorope as well as the amount of ions have an effect on the adsorption capacity of the nanorope. The desorption process takes less time than that of adsorption. The study indicates that the CNT nanorope can be used as a core element of devices for sewage treatment.

  11. Electric double-layer capacitance between an ionic liquid and few-layer graphene.

    Science.gov (United States)

    Uesugi, Eri; Goto, Hidenori; Eguchi, Ritsuko; Fujiwara, Akihiko; Kubozono, Yoshihiro

    2013-01-01

    Ionic-liquid gates have a high carrier density due to their atomically thin electric double layer (EDL) and extremely large geometrical capacitance Cg. However, a high carrier density in graphene has not been achieved even with ionic-liquid gates because the EDL capacitance CEDL between the ionic liquid and graphene involves the series connection of Cg and the quantum capacitance Cq, which is proportional to the density of states. We investigated the variables that determine CEDL at the molecular level by varying the number of graphene layers n and thereby optimising Cq. The CEDL value is governed by Cq at n 4. This transition with n indicates a composite nature for CEDL. Our finding clarifies a universal principle that determines capacitance on a microscopic scale, and provides nanotechnological perspectives on charge accumulation and energy storage using an ultimately thin capacitor.

  12. Degradation of 1-butyl-3-methylimidazolium chloride ionic liquid in a Fenton-like system

    International Nuclear Information System (INIS)

    Siedlecka, E.M.; Mrozik, W.; Kaczynski, Z.; Stepnowski, P.

    2008-01-01

    The study examined the usefulness of a Fenton-like system for the degradation of ionic liquid residues in water. The ionic liquid was oxidized in a dilute aqueous solution of 1-butyl-3-methylimidazolium chloride (bmimCl). The ionic liquid decomposes readily and rapidly in aqueous solution by chemical degradation in a Fenton-like system. Under chosen conditions the initial bmimCl solution was reduced by a factor of 0.973 within 90 min. Additional results showed that bmimCl degradations in a Fenton-like system in excess H 2 O 2 could be interpreted as a combined oxidation-reduction mechanism. Preliminary investigations of the mechanism of such degradations have indicated that initial OH· radicals can attack any one of the three carbon atoms on the imidazolium ring. The intermediates of this reaction may be mono- di- or amino- carboxylic acids

  13. Enhanced ionic diffusion in ionomer-filled nanopores

    Energy Technology Data Exchange (ETDEWEB)

    Allahyarov, Elshad, E-mail: elshad.allakhyarov@case.edu [Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine Universität Düsseldorf, Universitätstrasse 1, 40225 Düsseldorf (Germany); Department of Macromolecular Science and Engineering, Case Western Reserve University, Cleveland, Ohio 44106-7202 (United States); Theoretical Department, Joint Institute for High Temperatures, Russian Academy of Sciences (IVTAN), 13/19 Izhorskaya Street, Moscow 125412 (Russian Federation); International Research Centre, Baku State University, Baku (Azerbaijan); Taylor, Philip L. [Department of Physics, Case Western Reserve University, Cleveland, Ohio 44106-7079 (United States); Löwen, Hartmut [Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine Universität Düsseldorf, Universitätstrasse 1, 40225 Düsseldorf (Germany)

    2015-12-28

    Coarse-grained simulations in the united-atom-model approximation are used to investigate confinement-induced morphological changes in Nafion-like ionomers. The system we study models a cylindrical pore in a hydrophobic matrix of supporting material with pore diameters that vary from 0.7 to 3.96 nm. Simulation results indicate a strong dependence of the equilibrium ionomer structures both on the pore diameter and on the sulfonate concentration in the pore. In the case of larger pores, the ionic clustering has the shape of a branched wire-like network oriented parallel to the pore axis. In the case of narrow pores, the ionic clusters occupy the pore center and exhibit strong density modulations both along the pore axis and across the pore diameter. The calculated diffusion coefficients for the ions indicate a sharp increase within the narrow pores. This finding is explained by ballistic-type ionic motion at shorter times and by the collective motion of ions in hydrophilic clusters. The influence of the hydrophobic walls on the distribution of ions and solvent molecules is discussed.

  14. Enhanced ionic diffusion in ionomer-filled nanopores

    International Nuclear Information System (INIS)

    Allahyarov, Elshad; Taylor, Philip L.; Löwen, Hartmut

    2015-01-01

    Coarse-grained simulations in the united-atom-model approximation are used to investigate confinement-induced morphological changes in Nafion-like ionomers. The system we study models a cylindrical pore in a hydrophobic matrix of supporting material with pore diameters that vary from 0.7 to 3.96 nm. Simulation results indicate a strong dependence of the equilibrium ionomer structures both on the pore diameter and on the sulfonate concentration in the pore. In the case of larger pores, the ionic clustering has the shape of a branched wire-like network oriented parallel to the pore axis. In the case of narrow pores, the ionic clusters occupy the pore center and exhibit strong density modulations both along the pore axis and across the pore diameter. The calculated diffusion coefficients for the ions indicate a sharp increase within the narrow pores. This finding is explained by ballistic-type ionic motion at shorter times and by the collective motion of ions in hydrophilic clusters. The influence of the hydrophobic walls on the distribution of ions and solvent molecules is discussed

  15. Ionic liquids: radiation chemistry, solvation dynamics and reactivity patterns

    International Nuclear Information System (INIS)

    Wishart, J.F.; Funston, A.M.; Szreder, T.

    2006-01-01

    slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Scavenging of the excess electron before it becomes fully solvated is a significant facet of the overall radiation sensitivity of ionic liquids, possibly due to less competition from slower electron solvation processes. Parallel measurements of excess electron solvation processes and emission dynamics (Stokes shift and polarization anisotropy decay) of solvatochromic coumarin-153 show that the reorganization dynamics of ionic liquids extend to much longer timescales (nanoseconds) than in conventional polar solvents (picoseconds). This phenomenon profoundly influences the reactivity and energetics of radiolytically-generated excess electrons. The slow solvation dynamics would also be expected to significantly alter transition state dynamics and provide a potential means to control product distribution. This becomes particularly important for transition states with a very different polarity from the reactants and/or products. Electron reactions with several aromatic acceptors, acids, and oxygen were measured in (MeBu 3 N + )(NTf 2 - ). Rate constants for solvated electron capture by benzophenone, pyrene and phenanthrene were on the order of 1.6x10 8 M -1 ·s -1 , typically 100 times slower than observed in conventional polar solvents. The reactions of hydrogen atoms with several of the same reactants were measured in the same ionic liquid. H-atoms react very rapidly with pyrene and phenanthrene (∼3 x 10 9 L·mol -1 ·s -1 ) to form H-adduct radicals. The H-atom rate constants are similar to the values measured or estimated for the same reactions in aqueous solutions. The H-atom reactions with the aromatic hydrocarbons must be diffusion-controlled, but are faster than diffusion-controlled reactions for solvated electrons in the same ionic liquid. The results indicate

  16. Water-mediated ionic interactions in protein structures

    Indian Academy of Sciences (India)

    ISHWARYA( R SARANI( M KIRTI VAISHNAVI and K SEKAR. Supplementary table 1. List of complete water-mediated ionic interactions formed by different combinations of charged atoms and their corresponding occurrences. S. No. Type.

  17. Acidic Ionic Liquids.

    Science.gov (United States)

    Amarasekara, Ananda S

    2016-05-25

    Ionic liquid with acidic properties is an important branch in the wide ionic liquid field and the aim of this article is to cover all aspects of these acidic ionic liquids, especially focusing on the developments in the last four years. The structural diversity and synthesis of acidic ionic liquids are discussed in the introduction sections of this review. In addition, an unambiguous classification system for various types of acidic ionic liquids is presented in the introduction. The physical properties including acidity, thermo-physical properties, ionic conductivity, spectroscopy, and computational studies on acidic ionic liquids are covered in the next sections. The final section provides a comprehensive review on applications of acidic ionic liquids in a wide array of fields including catalysis, CO2 fixation, ionogel, electrolyte, fuel-cell, membrane, biomass processing, biodiesel synthesis, desulfurization of gasoline/diesel, metal processing, and metal electrodeposition.

  18. Effect of Ionic Strength on Settling of Activated Sludge

    OpenAIRE

    M Ahmadi Moghadam, M Soheili, MM Esfahani

    2005-01-01

    Structural properties of activated sludge flocs were found to be sensitive to small changes in ionic strength. This study investigates the effect of ionic strength on settling of activated sludge. Samples were taken from activated sludge process of Ghazvin Sasan soft drink wastewater treatment plant, then treated with different ionic strengths of KCl and CaCl2 solution, after that the turbidity of supernatant was measured. The results indicated that low ionic strength resulted in a steeper sl...

  19. Thermotropic Ionic Liquid Crystals

    Directory of Open Access Journals (Sweden)

    Sabine Laschat

    2011-01-01

    Full Text Available The last five years’ achievements in the synthesis and investigation of thermotropic ionic liquid crystals are reviewed. The present review describes the mesomorphic properties displayed by organic, as well as metal-containing ionic mesogens. In addition, a short overview on the ionic polymer and self-assembled liquid crystals is given. Potential and actual applications of ionic mesogens are also discussed.

  20. Fullerol ionic fluids

    KAUST Repository

    Fernandes, Nikhil; Dallas, Panagiotis; Rodriguez, Robert; Bourlinos, Athanasios B.; Georgakilas, Vasilios; Giannelis, Emmanuel P.

    2010-01-01

    ®). The ionic fluid was compared to a control synthesized by mixing the partially protonated form (sodium form) of the fullerols with the same oligomeric amine in the same ratio as in the ionic fluids (20 wt% fullerol). In the fullerol fluid the ionic bonding

  1. Molecular Simulation of Ionic Polyimides and Composites with Ionic Liquids as Gas-Separation Membranes.

    Science.gov (United States)

    Abedini, Asghar; Crabtree, Ellis; Bara, Jason E; Turner, C Heath

    2017-10-24

    Polyimides are at the forefront of advanced membrane materials for CO 2 capture and gas-purification processes. Recently, ionic polyimides (i-PIs) have been reported as a new class of condensation polymers that combine structural components of both ionic liquids (ILs) and polyimides through covalent linkages. In this study, we report CO 2 and CH 4 adsorption and structural analyses of an i-PI and an i-PI + IL composite containing [C 4 mim][Tf 2 N]. The combination of molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations is used to compute the gas solubility and the adsorption performance with respect to the density, fractional free volume (FFV), and surface area of the materials. Our results highlight the polymer relaxation process and its correlation to the gas solubility. In particular, the surface area can provide meaningful guidance with respect to the gas solubility, and it tends to be a more sensitive indicator of the adsorption behavior versus only considering the system density and FFV. For instance, as the polymer continues to relax, the density, FFV, and pore-size distribution remain constant while the surface area can continue to increase, enabling more adsorption. Structural analyses are also conducted to identify the nature of the gas adsorption once the ionic liquid is added to the polymer. The presence of the IL significantly displaces the CO 2 molecules from the ligand nitrogen sites in the neat i-PI to the imidazolium rings in the i-PI + IL composite. However, the CH 4 molecules move from the imidazolium ring sites in the neat i-PI to the ligand nitrogen atoms in the i-PI + IL composite. These molecular details can provide critical information for the experimental design of highly selective i-PI materials as well as provide additional guidance for the interpretation of the simulated adsorption systems.

  2. Total and Local Quadratic Indices of the Molecular Pseudograph's Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds

    Directory of Open Access Journals (Sweden)

    Yovani Marrero Ponce

    2003-08-01

    Full Text Available A novel topological approach for obtaining a family of new molecular descriptors is proposed. In this connection, a vector space E (molecular vector space, whose elements are organic molecules, is defined as a “direct sum“ of different ℜi spaces. In this way we can represent molecules having a total of i atoms as elements (vectors of the vector spaces ℜi (i=1, 2, 3,..., n; where n is number of atoms in the molecule. In these spaces the components of the vectors are atomic properties that characterize each kind of atom in particular. The total quadratic indices are based on the calculation of mathematical quadratic forms. These forms are functions of the k-th power of the molecular pseudograph's atom adjacency matrix (M. For simplicity, canonical bases are selected as the quadratic forms' bases. These indices were generalized to “higher analogues“ as number sequences. In addition, this paper also introduces a local approach (local invariant for molecular quadratic indices. This approach is based mainly on the use of a local matrix [Mk(G, FR]. This local matrix is obtained from the k-th power (Mk(G of the atom adjacency matrix M. Mk(G, FR includes the elements of the fragment of interest and those that are connected with it, through paths of length k. Finally, total (and local quadratic indices have been used in QSPR studies of four series of organic compounds. The quantitative models found are significant from a statistical point of view and permit a clear interpretation of the studied properties in terms of the structural features of molecules. External prediction series and cross-validation procedures (leave-one-out and leave-group-out assessed model predictability. The reported method has shown similar results, compared with other topological approaches. The results obtained were the following: a Seven physical properties of 74 normal and branched alkanes (boiling points

  3. High speed atom source

    International Nuclear Information System (INIS)

    Hoshino, Hitoshi.

    1990-01-01

    In a high speed atom source, since the speed is not identical between ions and electrons, no sufficient neutralizing effect for ionic rays due to the mixing of the ionic rays and the electron rays can be obtained failing to obtain high speed atomic rays at high density. In view of the above, a speed control means is disposed for equalizing the speed of ions forming ionic rays and the speed of electrons forming electron rays. Further, incident angle of the electron rays and/or ionic rays to a magnet or an electrode is made variable. As a result, the relative speed between the ions and the electrons to the processing direction is reduced to zero, in which the probability of association between the ions and the electrons due to the coulomb force is increased to improve the neutralizing efficiency to easily obtain fine and high density high speed electron rays. Further, by varying the incident angle, a track capable of obtaining an ideal mixing depending on the energy of the neutralized ionic rays is formed. Since the high speed electron rays has such high density, they can be irradiated easily to the minute region of the specimen. (N.H.)

  4. Fullerol ionic fluids

    Science.gov (United States)

    Fernandes, Nikhil; Dallas, Panagiotis; Rodriguez, Robert; Bourlinos, Athanasios B.; Georgakilas, Vasilios; Giannelis, Emmanuel P.

    2010-09-01

    We report for the first time an ionic fluid based on hydroxylated fullerenes (fullerols). The ionic fluid was synthesized by neutralizing the fully protonated fullerol with an amine terminated polyethylene/polypropylene oxide oligomer (Jeffamine®). The ionic fluid was compared to a control synthesized by mixing the partially protonated form (sodium form) of the fullerols with the same oligomeric amine in the same ratio as in the ionic fluids (20 wt% fullerol). In the fullerol fluid the ionic bonding significantly perturbs the thermal transitions and melting/crystallization behavior of the amine. In contrast, both the normalized heat of fusion and crystallization of the amine in the control are similar to those of the neat amine consistent with a physical mixture of the fullerols/amine with minimal interactions. In addition to differences in thermal behavior, the fullerol ionic fluid exhibits a complex viscoelastic behavior intermediate between the neat Jeffamine® (liquid-like) and the control (solid-like).

  5. Nanoscale Ionic Liquids

    Science.gov (United States)

    2006-11-01

    Technical Report 11 December 2005 - 30 November 2006 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Nanoscale Ionic Liquids 5b. GRANT NUMBER FA9550-06-1-0012...Title: Nanoscale Ionic Liquids Principal Investigator: Emmanuel P. Giannelis Address: Materials Science and Engineering, Bard Hall, Cornell University...based fluids exhibit high ionic conductivity. The NFs are typically synthesized by grafting a charged, oligomeric corona onto the nanoparticle cores

  6. In Situ Atom Probe Deintercalation of Lithium-Manganese-Oxide.

    Science.gov (United States)

    Pfeiffer, Björn; Maier, Johannes; Arlt, Jonas; Nowak, Carsten

    2017-04-01

    Atom probe tomography is routinely used for the characterization of materials microstructures, usually assuming that the microstructure is unaltered by the analysis. When analyzing ionic conductors, however, gradients in the chemical potential and the electric field penetrating dielectric atom probe specimens can cause significant ionic mobility. Although ionic mobility is undesirable when aiming for materials characterization, it offers a strategy to manipulate materials directly in situ in the atom probe. Here, we present experimental results on the analysis of the ionic conductor lithium-manganese-oxide with different atom probe techniques. We demonstrate that, at a temperature of 30 K, characterization of the materials microstructure is possible without measurable Li mobility. Also, we show that at 298 K the material can be deintercalated, in situ in the atom probe, without changing the manganese-oxide host structure. Combining in situ atom probe deintercalation and subsequent conventional characterization, we demonstrate a new methodological approach to study ionic conductors even in early stages of deintercalation.

  7. Ionic liquids as electrolytes

    International Nuclear Information System (INIS)

    Galinski, Maciej; Lewandowski, Andrzej; Stepniak, Izabela

    2006-01-01

    Salts having a low melting point are liquid at room temperature, or even below, and form a new class of liquids usually called room temperature ionic liquids (RTIL). Information about RTILs can be found in the literature with such key words as: room temperature molten salt, low-temperature molten salt, ambient-temperature molten salt, liquid organic salt or simply ionic liquid. Their physicochemical properties are the same as high temperature ionic liquids, but the practical aspects of their maintenance or handling are different enough to merit a distinction. The class of ionic liquids, based on tetraalkylammonium cation and chloroaluminate anion, has been extensively studied since late 1970s of the XX century, following the works of Osteryoung. Systematic research on the application of chloroaluminate ionic liquids as solvents was performed in 1980s. However, ionic liquids based on aluminium halides are moisture sensitive. During the last decade an increasing number of new ionic liquids have been prepared and used as solvents. The general aim of this paper was to review the physical and chemical properties of RTILs from the point of view of their possible application as electrolytes in electrochemical processes and devices. The following points are discussed: melting and freezing, conductivity, viscosity, temperature dependence of conductivity, transport and transference numbers, electrochemical stability, possible application in aluminium electroplating, lithium batteries and in electrochemical capacitors

  8. Atomic and molecular theory

    International Nuclear Information System (INIS)

    Inokuti, Mitio.

    1990-01-01

    The multifaceted role of theoretical physics in understanding the earliest stages of radiation action is discussed. Scientific topics chosen for the present discourse include photoabsorption, electron collisions, and ionic collisions, and electron transport theory, Connections of atomic and molecular physics with condensed-matter physics are also discussed. The present article includes some historical perspective and an outlook for the future. 114 refs., 3 figs

  9. Atomic and molecular theory

    Energy Technology Data Exchange (ETDEWEB)

    Inokuti, Mitio.

    1990-01-01

    The multifaceted role of theoretical physics in understanding the earliest stages of radiation action is discussed. Scientific topics chosen for the present discourse include photoabsorption, electron collisions, and ionic collisions, and electron transport theory, Connections of atomic and molecular physics with condensed-matter physics are also discussed. The present article includes some historical perspective and an outlook for the future. 114 refs., 3 figs.

  10. Ionic Liquids in Tribology

    Directory of Open Access Journals (Sweden)

    Ichiro Minami

    2009-06-01

    Full Text Available Current research on room-temperature ionic liquids as lubricants is described. Ionic liquids possess excellent properties such as non-volatility, non-flammability, and thermo-oxidative stability. The potential use of ionic liquids as lubricants was first proposed in 2001 and approximately 70 articles pertaining to fundamental research on ionic liquids have been published through May 2009. A large majority of the cations examined in this area are derived from 1,3-dialkylimidazolium, with a higher alkyl group on the imidazolium cation being beneficial for good lubrication, while it reduces the thermo-oxidative stability. Hydrophobic anions provide both good lubricity and significant thermo-oxidative stability. The anions decompose through a tribochemical reaction to generate metal fluoride on the rubbed surface. Additive technology to improve lubricity is also explained. An introduction to tribology as an interdisciplinary field of lubrication is also provided.

  11. Ionic liquids in tribology.

    Science.gov (United States)

    Minami, Ichiro

    2009-06-24

    Current research on room-temperature ionic liquids as lubricants is described. Ionic liquids possess excellent properties such as non-volatility, non-flammability, and thermo-oxidative stability. The potential use of ionic liquids as lubricants was first proposed in 2001 and approximately 70 articles pertaining to fundamental research on ionic liquids have been published through May 2009. A large majority of the cations examined in this area are derived from 1,3-dialkylimidazolium, with a higher alkyl group on the imidazolium cation being beneficial for good lubrication, while it reduces the thermo-oxidative stability. Hydrophobic anions provide both good lubricity and significant thermo-oxidative stability. The anions decompose through a tribochemical reaction to generate metal fluoride on the rubbed surface. Additive technology to improve lubricity is also explained. An introduction to tribology as an interdisciplinary field of lubrication is also provided.

  12. Photophysics of ionic biochromophores

    CERN Document Server

    Brøndsted Nielsen, Steen

    2014-01-01

    This concise guide to studying ionic biochromophores features the first integrated overview of the photophysics of differing classes of biomolecules, from single amino acids to DNA. It includes an appraisal of the latest theories and experimental techniques.

  13. Fullerol ionic fluids

    KAUST Repository

    Fernandes, Nikhil

    2010-01-01

    We report for the first time an ionic fluid based on hydroxylated fullerenes (fullerols). The ionic fluid was synthesized by neutralizing the fully protonated fullerol with an amine terminated polyethylene/polypropylene oxide oligomer (Jeffamine®). The ionic fluid was compared to a control synthesized by mixing the partially protonated form (sodium form) of the fullerols with the same oligomeric amine in the same ratio as in the ionic fluids (20 wt% fullerol). In the fullerol fluid the ionic bonding significantly perturbs the thermal transitions and melting/crystallization behavior of the amine. In contrast, both the normalized heat of fusion and crystallization of the amine in the control are similar to those of the neat amine consistent with a physical mixture of the fullerols/amine with minimal interactions. In addition to differences in thermal behavior, the fullerol ionic fluid exhibits a complex viscoelastic behavior intermediate between the neat Jeffamine® (liquid-like) and the control (solid-like). © 2010 The Royal Society of Chemistry.

  14. Sensitivities of ionic explosives

    Science.gov (United States)

    Politzer, Peter; Lane, Pat; Murray, Jane S.

    2017-03-01

    We have investigated the relevance for ionic explosive sensitivity of three factors that have been demonstrated to be related to the sensitivities of molecular explosives. These are (1) the maximum available heat of detonation, (2) the amount of free space per molecule (or per formula unit) in the crystal lattice and (3) specific features of the electrostatic potential on the molecular or ionic surface. We find that for ionic explosives, just as for molecular ones, there is an overall tendency for impact sensitivity to increase as the maximum detonation heat release is greater. This means that the usual emphasis upon designing explosives with large heats of detonation needs to be tempered somewhat. We also show that a moderate detonation heat release does not preclude a high level of detonation performance for ionic explosives, as was already demonstrated for molecular ones. Relating the free space per formula unit to sensitivity may require a modified procedure for ionic explosives; this will continue to be investigated. Finally, an encouraging start has been made in linking impact sensitivities to the electrostatic potentials on ionic surfaces, although limited so far to ammonium salts.

  15. Thermodynamics of non-ionic surfactant Triton X-100-cationic surfactants mixtures at the cloud point

    International Nuclear Information System (INIS)

    Batigoec, Cigdem; Akbas, Halide; Boz, Mesut

    2011-01-01

    Highlights: → Non-ionic surfactants are used as emulsifier and solubilizate in such as textile, detergent and cosmetic. → Non-ionic surfactants occur phase separation at temperature as named the cloud point in solution. → Dimeric surfactants have attracted increasing attention due to their superior surface activity. → The positive values of ΔG cp 0 indicate that the process proceeds nonspontaneous. - Abstract: This study investigates the effects of gemini and conventional cationic surfactants on the cloud point (CP) of the non-ionic surfactant Triton X-100 (TX-100) in aqueous solutions. Instead of visual observation, a spectrophotometer was used for measurement of the cloud point temperatures. The thermodynamic parameters of these mixtures were calculated at different cationic surfactant concentrations. The gemini surfactants of the alkanediyl-α-ω-bis (alkyldimethylammonium) dibromide type, on the one hand, with different alkyl groups containing m carbon atoms and an ethanediyl spacer, referred to as 'm-2-m' (m = 10, 12, and 16) and, on the other hand, with -C 16 alkyl groups and different spacers containing s carbon atoms, referred to as '16-s-16' (s = 6 and 10) were synthesized, purified and characterized. Additions of the cationic surfactants to the TX-100 solution increased the cloud point temperature of the TX-100 solution. It was accepted that the solubility of non-ionic surfactant containing polyoxyethylene (POE) hydrophilic chain was a maximum at the cloud point so that the thermodynamic parameters were calculated at this temperature. The results showed that the standard Gibbs free energy (ΔG cp 0 ), the enthalpy (ΔH cp 0 ) and the entropy (ΔS cp 0 ) of the clouding phenomenon were found positive in all cases. The standard free energy (ΔG cp 0 ) increased with increasing hydrophobic alkyl chain for both gemini and conventional cationic surfactants; however, it decreased with increasing surfactant concentration.

  16. Interactions in ion pairs of protic ionic liquids: Comparison with aprotic ionic liquids

    International Nuclear Information System (INIS)

    Tsuzuki, Seiji; Shinoda, Wataru; Miran, Md. Shah; Kinoshita, Hiroshi; Yasuda, Tomohiro; Watanabe, Masayoshi

    2013-01-01

    The stabilization energies for the formation (E form ) of 11 ion pairs of protic and aprotic ionic liquids were studied by MP2/6-311G ** level ab initio calculations to elucidate the difference between the interactions of ions in protic ionic liquids and those in aprotic ionic liquids. The interactions in the ion pairs of protic ionic liquids (diethylmethylammonium [dema] and dimethylpropylammonium [dmpa] based ionic liquids) are stronger than those of aprotic ionic liquids (ethyltrimethylammonium [etma] based ionic liquids). The E form for the [dema][CF 3 SO 3 ] and [dmpa][CF 3 SO 3 ] complexes (−95.6 and −96.4 kcal/mol, respectively) are significantly larger (more negative) than that for the [etma][CF 3 SO 3 ] complex (−81.0 kcal/mol). The same trend was observed for the calculations of ion pairs of the three cations with the Cl − , BF 4 − , TFSA − anions. The anion has contact with the N–H bond of the dema + or dmpa + cations in the most stable geometries of the dema + and dmpa + complexes. The optimized geometries, in which the anions locate on the counter side of the cations, are 11.0–18.0 kcal/mol less stable, which shows that the interactions in the ions pairs of protic ionic liquids have strong directionality. The E form for the less stable geometries for the dema + and dmpa + complexes are close to those for the most stable etma + complexes. The electrostatic interaction, which is the major source of the attraction in the ion pairs, is responsible for the directionality of the interactions and determining the magnitude of the interaction energy. Molecular dynamic simulations of the [dema][TFSA] and [dmpa][TFSA] ionic liquids show that the N–H bonds of the cations have contact with the negatively charged (oxygen and nitrogen) atoms of TFSA − anion, while the strong directionality of the interactions was not suggested from the simulation of the [etma][CF 3 SO 3 ] ionic liquid

  17. Atomic processes relevant to polarization plasma spectroscopy

    International Nuclear Information System (INIS)

    Fujimoto, T.; Koike, F.; Sakimoto, K.; Okasaka, R.; Kawasaki, K.; Takiyama, K.; Oda, T.; Kato, T.

    1992-04-01

    When atoms (ions) are excited anisotropically, polarized excited atoms are produced and the radiation emitted by these atoms is polarized. From the standpoint of plasma spectroscopy research, we review the existing data for various atomic processes that are related to the polarization phenomena. These processes are: electron impact excitation, excitation by atomic and ionic collisions, photoexcitation, radiative recombination and bremsstrahlung. Collisional and radiative relaxation processes of atomic polarization follow. Other topics included are: electric-field measurement, self alignment, Lyman doublet intensity ratio, and magnetic-field measurement of the solar prominence. (author)

  18. Ionic liquids behave as dilute electrolyte solutions

    Science.gov (United States)

    Gebbie, Matthew A.; Valtiner, Markus; Banquy, Xavier; Fox, Eric T.; Henderson, Wesley A.; Israelachvili, Jacob N.

    2013-01-01

    We combine direct surface force measurements with thermodynamic arguments to demonstrate that pure ionic liquids are expected to behave as dilute weak electrolyte solutions, with typical effective dissociated ion concentrations of less than 0.1% at room temperature. We performed equilibrium force–distance measurements across the common ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C4mim][NTf2]) using a surface forces apparatus with in situ electrochemical control and quantitatively modeled these measurements using the van der Waals and electrostatic double-layer forces of the Derjaguin–Landau–Verwey–Overbeek theory with an additive repulsive steric (entropic) ion–surface binding force. Our results indicate that ionic liquids screen charged surfaces through the formation of both bound (Stern) and diffuse electric double layers, where the diffuse double layer is comprised of effectively dissociated ionic liquid ions. Additionally, we used the energetics of thermally dissociating ions in a dielectric medium to quantitatively predict the equilibrium for the effective dissociation reaction of [C4mim][NTf2] ions, in excellent agreement with the measured Debye length. Our results clearly demonstrate that, outside of the bound double layer, most of the ions in [C4mim][NTf2] are not effectively dissociated and thus do not contribute to electrostatic screening. We also provide a general, molecular-scale framework for designing ionic liquids with significantly increased dissociated charge densities via judiciously balancing ion pair interactions with bulk dielectric properties. Our results clear up several inconsistencies that have hampered scientific progress in this important area and guide the rational design of unique, high–free-ion density ionic liquids and ionic liquid blends. PMID:23716690

  19. Lewis Acidic Ionic Liquids.

    Science.gov (United States)

    Brown, Lucy C; Hogg, James M; Swadźba-Kwaśny, Małgorzata

    2017-08-21

    Until very recently, the term Lewis acidic ionic liquids (ILs) was nearly synonymous with halometallate ILs, with a strong focus on chloroaluminate(III) systems. The first part of this review covers the historical context in which these were developed, speciation of a range of halometallate ionic liquids, attempts to quantify their Lewis acidity, and selected recent applications: in industrial alkylation processes, in supported systems (SILPs/SCILLs) and in inorganic synthesis. In the last decade, interesting alternatives to halometallate ILs have emerged, which can be divided into two sub-sections: (1) liquid coordination complexes (LCCs), still based on halometallate species, but less expensive and more diverse than halometallate ionic liquids, and (2) ILs with main-group Lewis acidic cations. The two following sections cover these new liquid Lewis acids, also highlighting speciation studies, Lewis acidity measurements, and applications.

  20. Electron excitation of alkali atoms

    International Nuclear Information System (INIS)

    Ormonde, S.

    1979-02-01

    The development and testing of a synthesized close-coupling effective model potential ten-channel electron-atom scattering code and some preliminary calculations of resonances in cross sections for the excitation of excited states of potassium by low energy electrons are described. The main results obtained are: identification of 1 S and 1 D structures in excitation cross sections below the 5 2 S threshold of neutral potassium; indications of additional structures - 1 P and 1 D between the 5 2 S and 5 2 D thresholds; and a suggested explanation of anomalously high interstate-electron impact excitation cross sections inferred from experiments on potassium-seeded plasmas. The effective potential model imbedded in the code can be used to simulate any atomic system that can be approximated by a single bound electron outside an ionic core. All that is needed is a set of effective potential parameters--experimental or theoretical. With minor modifications the code could be adapted to calculations of electron scattering by two-electron systems

  1. Functional ionic liquids

    International Nuclear Information System (INIS)

    Baecker, Tobias

    2012-01-01

    In the thesis at hand, new functional ionic liquids were investigated. Main focus was attended to their structure property relations and the structural features leading to a decrease of the melting point. New compounds of the type 1-butyl-3-methylimidazolium tris(N,Ndialkyldithiocarbamato) uranylate with variously substituated dithiocarbamato ligands were synthesized and characterized. Ligands with asymmetrical substitution pattern proved to be most suitable for ionic liquid formation. The single-crystal X-ray structures revealed the interactions in the solid state. Here, the first spectroscopic investigation of the U-S bond in sulfur donated uranyl complexes, up to now only observed in single-crystal X-ray structures, is presented, and the participation of the uranium f-orbitals is shown by theoretical calculations. Electrochemical investigations showed the accessibility of the respective U V O 2 + compounds. As well, ionic liquids with [FeCl 4 ] - and [Cl 3 FeOFeCl 3 ] 2- as anion were synthesized. Both of these anions contain high-spin Fe(III) centres in distorted tetrahedral environment, but exhibit different magnetic behaviour. The tetrachloroferrates show the usual paramagnetism, the m-oxobis(trichloroferrate) exhibits unexpectedly strong antiferromagnetic coupling, as was observed by NMR experiments and susceptibility measurements. To investigate structure-property relations in functionalized ionic liquids, a set of protic, primary alkylammonium and aprotic, quarternary trimethylalkylammonium based ionic liquids was synthesized, and characterized. The length of the alkyl chain was systematically varied, and all compounds were synthesized with and without hydroxyl group, as well as formate and bis(triflyl)amide salts, aiming at getting insight into the influence of the different structure parts on the respective ionic liquid's properties.

  2. Electrochemical DNA biosensor for the detection of Trichoderma harzianum based on a gold electrode modified with a composite membrane made from an ionic liquid, ZnO nanoparticles and chitosan, and by using acridine orange as a redox indicator

    International Nuclear Information System (INIS)

    Siddiquee, S.; Yusof, N.A.; Salleh, A.B.; Tan, S.G.; Bakar, F.A.

    2011-01-01

    An electrochemical DNA biosensor was developed that is based on a gold electrode modified with a nanocomposite membrane made from an ionic liquid, ZnO nanoparticles and chitosan. A single-stranded DNA probe was immobilized on this electrode. Acridine orange was used as the hybridization probe for monitoring the hybridization of the target DNA. The biosensor was capable of detecting target DNA in the concentration range from 1.0 x 10 -14 to 1.8 x 10 -4 mol L -1 , with a detection limit of 1.0 x 10 -15 mol L -1 . The approach towards constructing a DNA biosensor allows studies on the hybridization even with crude DNA fragments and also to analyze sample obtained from real samples. The results show that the DNA biosensor has the potential for sensitive detection of a specific sequence of the Trichoderma harzianum gene and provides a quick, sensitive and convenient method for the study of microorganisms. (author)

  3. Low Temperature Reduction of Alumina Using Fluorine Containing Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Dr. R. G. Reddy

    2007-09-01

    The major objective of the project is to establish the feasibility of using specific ionic liquids capable of sustaining aluminum electrolysis near room temperature at laboratory and batch recirculation scales. It will explore new technologies for aluminum and other valuable metal extraction and process methods. The new technology will overcome many of the limitations associated with high temperatures processes such as high energy consumption and corrosion attack. Furthermore, ionic liquids are non-toxic and could be recycled after purification, thus minimizing extraction reagent losses and environmental pollutant emissions. Ionic liquids are mixture of inorganic and organic salts which are liquid at room temperature and have wide operational temperature range. During the last several years, they were emerging as novel electrolytes for extracting and refining of aluminum metals and/or alloys, which are otherwise impossible using aqueous media. The superior high temperature characteristics and high solvating capabilities of ionic liquids provide a unique solution to high temperature organic solvent problems associated with device internal pressure build-up, corrosion, and thermal stability. However their applications have not yet been fully implemented due to the insufficient understanding of the electrochemical mechanisms involved in processing of aluminum with ionic liquids. Laboratory aluminum electrodeposition in ionic liquids has been investigated in chloride and bis (trifluoromethylsulfonyl) imide based ionic liquids. The electrowinning process yielded current density in the range of 200-500 A/m2, and current efficiency of about 90%. The results indicated that high purity aluminum (>99.99%) can be obtained as cathodic deposits. Cyclic voltammetry and chronoamperometry studies have shown that initial stages of aluminum electrodeposition in ionic liquid electrolyte at 30°C was found to be quasi-reversible, with the charge transfer coefficient (0.40). Nucleation

  4. Ionic liquids in chemical engineering.

    Science.gov (United States)

    Werner, Sebastian; Haumann, Marco; Wasserscheid, Peter

    2010-01-01

    The development of engineering applications with ionic liquids stretches back to the mid-1990s when the first examples of continuous catalytic processes using ionic liquids and the first studies of ionic liquid-based extractions were published. Ever since, the use of ionic liquids has seen tremendous progress in many fields of chemistry and engineering, and the first commercial applications have been reported. The main driver for ionic liquid engineering applications is to make practical use of their unique property profiles, which are the result of a complex interplay of coulombic, hydrogen bonding and van der Waals interactions. Remarkably, many ionic liquid properties can be tuned in a wide range by structural modifications at their cation and anion. This review highlights specific examples of ionic liquid applications in catalysis and in separation technologies. Additionally, the application of ionic liquids as working fluids in process machines is introduced.

  5. Thermophysical properties of hydroxyl ammonium ionic liquids

    International Nuclear Information System (INIS)

    Kurnia, K.A.; Wilfred, C.D.; Murugesan, T.

    2009-01-01

    The thermophysical properties of hydroxyl ammonium ionic liquids: density ρ, T = (293.15 to 363.15) K; dynamic viscosity η, T = (298.2 to 348.2) K; and refractive indices n D , T = (293.15 to 333.15) K have been measured. The coefficients of thermal expansion α, values were calculated from the experimental density results using an empirical correlation for T = (293.15 to 363.15) K. The variation of volume expansion of ionic liquids studied was found to be independent of temperature within the range covered in the present work. The thermal decomposition temperature 'T d ' for all the six hydroxyl ammonium ionic liquids is also investigated using thermogravimetric analyzer (TGA)

  6. Selective Ionic Transport Pathways in Phosphorene.

    Science.gov (United States)

    Nie, Anmin; Cheng, Yingchun; Ning, Shoucong; Foroozan, Tara; Yasaei, Poya; Li, Wen; Song, Boao; Yuan, Yifei; Chen, Lin; Salehi-Khojin, Amin; Mashayek, Farzad; Shahbazian-Yassar, Reza

    2016-04-13

    Despite many theoretical predictions indicating exceptionally low energy barriers of ionic transport in phosphorene, the ionic transport pathways in this two-dimensional (2D) material has not been experimentally demonstrated. Here, using in situ aberration-corrected transmission electron microscopy (TEM) and density functional theory, we studied sodium ion transport in phosphorene. Our high-resolution TEM imaging complemented by electron energy loss spectroscopy demonstrates a precise description of anisotropic sodium ions migration along the [100] direction in phosphorene. This work also provides new insight into the effect of surface and the edge sites on the transport properties of phosphorene. According to our observation, the sodium ion transport is preferred in zigzag edge rather than the armchair edge. The use of this highly selective ionic transport property may endow phosphorene with new functionalities for novel chemical device applications.

  7. Positrons in ionic crystals

    International Nuclear Information System (INIS)

    Pareja, R.

    1988-01-01

    Positron annihilation experiments in ionic crystals are reviewed and their results are arranged. A discussion about the positron states in these materials is made in the light of these results and the different proposed models. The positronium in alkali halides is specially considered. (Author)

  8. Ionic smoke detectors

    CERN Document Server

    2002-01-01

    Ionic smoke detectors are products incorporating radioactive material. This article summarises the process for their commercialization and marketing, and how the activity is controlled, according to regulations establishing strict design and production requisites to guarantee the absence of radiological risk associated both with their use and their final handling as conventional waste. (Author)

  9. Optical emission spectroscopy of metal-halide lamps: Radially resolved atomic state distribution functions of Dy and Hg

    NARCIS (Netherlands)

    Nimalasuriya, T.; Flikweert, A.J.; Stoffels, W.W.; Haverlag, M.; Mullen, van der J.J.A.M.; Pupat, N.B.M.

    2006-01-01

    Absolute line intensity measurements are performed on a metal-halide lamp. Several transitions of atomic and ionic Dy and atomic Hg are measured at different radial positions from which we obtain absolute atomic and ionic Dy intensity profiles. From these profiles we construct the radially resolved

  10. Interaction of radionickel with diatomite as a function of pH, ionic strength and temperature

    International Nuclear Information System (INIS)

    Xue Wang

    2013-01-01

    Sequestration of Ni(II) on diatomite as a function of reaction time, pH, ionic strength, foreign ions and temperature were investigated by batch sorption technique. The results indicated that the sorption of Ni(II) on diatomite was quickly in the first contact time of 2 h and then slowly with increasing contact time. The interaction of Ni(II) with diatomite was strongly pH- and ionic strength-dependent at low pH values (i.e., which was dominated by ion exchange or outer-sphere surface complexation), while the pH-dependent and ionic strength-independent sorption at high pH suggested that inner-sphere or multinuclear surface complexation was the main sorption mechanism. With increasing temperature, the sorption of Ni(II) on diatomite increased and the experimental data were well fitted by Langmuir model. The sorption samples at pH 6.8 and 10.0 were also characterized by XPS spectroscopy, and the results suggested that Si atoms also participated in Ni(II) sorption on diatomite. The results are important to evaluate the physicochemical behavior of Ni(II) and other similar radionuclides and heavy metal ions in the environment. (author)

  11. Ionic character of polar crystals: An extended Mulliken scheme for electronegativities

    International Nuclear Information System (INIS)

    Watson, R.E.; Bennett, L.H.; Davenport, J.W.

    1983-01-01

    The total energy of an atom can be expressed in terms of the charge q on the atom as E(q) = E(0)+αq+βq 2 +γq 3 . It is shown that the expected charge transfer q, which brings the intra-atomic energy of the atoms to a minimum, between otherwise isolated noninteracting atoms, is proportional to the difference in the α's of the constituent elements, i.e., q = c Δα. Thus α provides a well-defined electronegativity scale, and if the third-order term γq 3 may be neglected, then α = Phi/sub m/, which is the original Mulliken scale. The quadratic term βq 2 acts to oppose charge transfer, and therefore the coefficient c, relating q to Δα, depends on what elements are involved and on their relative concentration in a well-defined manner. This implies an asymmetry in charge transfer with concentration. Spectroscopic data indicate that γ, though small, is not negligible and, in such a case Phi/sub m/ is not a proper electronegativity. The extended Mulliken scheme, involving α and β, is relevant to the energetics of charge transfer and hence to the ionic character of insulating and semiconducting compounds. It allows simple baseline estimates to be made of such character. Other factors contribute to charge transfer and some of the complications associated with transition-metal compound formation are explored

  12. Electrochemical behavior of ionically crosslinked polyampholytic gel electrolytes

    International Nuclear Information System (INIS)

    Chen Wanyu; Tang Haitao; Ou Ziwei; Wang Hong; Yang Yajiang

    2007-01-01

    An ionic complex of anionic and cationic monomers was obtained by protonation of (N,N-diethylamino)ethylmethacrylate (DEA) with acrylic acid (AAc). Free radical copolymerization of the ionic complex and acrylamide (AAm), yielded the ionically crosslinked polyampholytic gel electrolytes [poly(AAc-DEA-AAm), designated as PADA] using two types of organic solvents containing a lithium salt. The PADA gel electrolyte exhibited good thermal stability shown by the DSC thermogram. The impedance analysis at temperatures ranging from -30 to 75 deg. C indicated that the ionic conductivities of the PADA gel electrolytes were rather close to those of liquid electrolytes. The temperature dependence of the ionic conductivities was found to be in accord with the Arrhenius equation. Moreover, the ionic conductivities of PADA gel electrolytes increased with an increase of the molar ratios of cationic/anionic monomers. The ionic conductivities of PADA gels prepared in solvent mixtures of propylene carbonate, ethyl methyl ether and dioxolane (3:1:1, v/v) were higher than those of PADA gels prepared in propylene carbonate only. Significantly, the ionic conductivities of two kinds of PADA gel electrolytes were in the range of 10 -3 and 10 -4 S cm -1 even at -30 deg. C. The electrochemical windows of PADA gel electrolytes measured by cyclic voltammetry were in the range from -1 V to 4.5 V

  13. Energy flux of hot atoms

    International Nuclear Information System (INIS)

    Wotzak, G.P.; Kostin, M.D.

    1976-01-01

    The process in which hot atoms collide with thermal atoms of a gas, transfer kinetic energy to them, and produce additional hot atoms is investigated. A stochastic method is used to obtain numerical results for the spatial and time dependent energy flux of hot atoms in a gas. The results indicate that in hot atom systems a front followed by an intense energy flux of hot atoms may develop

  14. Nanoscale Ionic Materials

    KAUST Repository

    Rodriguez, Robert; Herrera, Rafael; Archer, Lynden A.; Giannelis, Emmanuel P.

    2008-01-01

    Polymer nanocomposites (nanoparticles dispersed in a polymer matrix) have been the subject of intense research for almost two decades in both academic and industrial settings. This interest has been fueled by the ability of nanocomposites to not only improve the performance of polymers, but also by their ability to introduce new properties. Yet, there are still challenges that polymer nanocomposites must overcome to reach their full potential. In this Research News article we discuss a new class of hybrids termed nanoparticle ionic materials (NIMS). NIMS are organic-inorganic hybrid materials comprising a nanoparticle core functionalized with a covalently tethered ionic corona. They are facilely engineered to display flow properties that span the range from glassy solids to free flowing liquids. These new systems have unique properties that can overcome some of the challenges facing nanocomosite materials. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.

  15. Super ionic conductive glass

    Science.gov (United States)

    Susman, S.; Volin, K.J.

    Described is an ionically conducting glass for use as a solid electrolyte in a power or secondary cell containing an alkali metal-containing anode and a cathode separated by an alkali metal ion conducting glass having an ionic transference number of unity and the general formula: A/sub 1 + x/D/sub 2-x/3/Si/sub x/P/sub 3 - x/O/sub 12 - 2x/3/, wherein A is a network modifier for the glass and is an alkali metal of the anode, D is an intermediate for the glass and is selected from the class consisting of Zr, Ti, Ge, Al, Sb, Be, and Zn and X is in the range of from 2.25 to 3.0. Of the alkali metals, Na and Li are preferred and of the intermediate, Zr, Ti and Ge are preferred.

  16. Ionic liquid marbles.

    Science.gov (United States)

    Gao, Lichao; McCarthy, Thomas J

    2007-10-09

    Liquid marbles have been reported during this decade and have been argued to be potentially useful for microfluidic and lab-on-a-chip applications. The liquid marbles described to date have been composed of either water or glycerol as the liquid and hydrophobized lycopodium or silica as the stabilizing particles. Both of these components are potentially reactive and do not permit the use of organic chemistry; the liquids are volatile. We report the use of perfluoroalkyl particles (oligomeric (OTFE) and polymeric (PTFE) tetrafluoroethylene, which are unreactive) to support/stabilize a range of ionic liquid marbles. Ionic liquids are not volatile and have been demonstrated to be versatile solvents for chemical transformations. Water marbles prepared with OTFE are much more robust than those prepared with hydrophobized lycopodium or silica.

  17. Nanoscale Ionic Materials

    KAUST Repository

    Rodriguez, Robert

    2008-11-18

    Polymer nanocomposites (nanoparticles dispersed in a polymer matrix) have been the subject of intense research for almost two decades in both academic and industrial settings. This interest has been fueled by the ability of nanocomposites to not only improve the performance of polymers, but also by their ability to introduce new properties. Yet, there are still challenges that polymer nanocomposites must overcome to reach their full potential. In this Research News article we discuss a new class of hybrids termed nanoparticle ionic materials (NIMS). NIMS are organic-inorganic hybrid materials comprising a nanoparticle core functionalized with a covalently tethered ionic corona. They are facilely engineered to display flow properties that span the range from glassy solids to free flowing liquids. These new systems have unique properties that can overcome some of the challenges facing nanocomosite materials. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.

  18. POSS Ionic Liquid.

    Science.gov (United States)

    Tanaka, Kazuo; Ishiguro, Fumiyasu; Chujo, Yoshiki

    2010-12-22

    We report the synthesis of a stable room-temperature ionic liquid consisting of an octacarboxy polyhedral oligomeric silsesquioxane (POSS) anion and an imidazolium cation. The introduction of the POSS moiety enhances the thermal stability and reduces the melting temperature. From an evaluation of the thermodynamic parameters during the melting, it was found that the rigidity and cubic structure of POSS can contribute to the enhancement of these thermal properties.

  19. Thermodynamic estimation: Ionic materials

    International Nuclear Information System (INIS)

    Glasser, Leslie

    2013-01-01

    Thermodynamics establishes equilibrium relations among thermodynamic parameters (“properties”) and delineates the effects of variation of the thermodynamic functions (typically temperature and pressure) on those parameters. However, classical thermodynamics does not provide values for the necessary thermodynamic properties, which must be established by extra-thermodynamic means such as experiment, theoretical calculation, or empirical estimation. While many values may be found in the numerous collected tables in the literature, these are necessarily incomplete because either the experimental measurements have not been made or the materials may be hypothetical. The current paper presents a number of simple and relible estimation methods for thermodynamic properties, principally for ionic materials. The results may also be used as a check for obvious errors in published values. The estimation methods described are typically based on addition of properties of individual ions, or sums of properties of neutral ion groups (such as “double” salts, in the Simple Salt Approximation), or based upon correlations such as with formula unit volumes (Volume-Based Thermodynamics). - Graphical abstract: Thermodynamic properties of ionic materials may be readily estimated by summation of the properties of individual ions, by summation of the properties of ‘double salts’, and by correlation with formula volume. Such estimates may fill gaps in the literature, and may also be used as checks of published values. This simplicity arises from exploitation of the fact that repulsive energy terms are of short range and very similar across materials, while coulombic interactions provide a very large component of the attractive energy in ionic systems. Display Omitted - Highlights: • Estimation methods for thermodynamic properties of ionic materials are introduced. • Methods are based on summation of single ions, multiple salts, and correlations. • Heat capacity, entropy

  20. Course on Ionic Channels

    CERN Document Server

    1986-01-01

    This book is based on a series of lectures for a course on ionic channels held in Santiago, Chile, on November 17-20, 1984. It is intended as a tutorial guide on the properties, function, modulation, and reconstitution of ionic channels, and it should be accessible to graduate students taking their first steps in this field. In the presentation there has been a deliberate emphasis on the spe­ cific methodologies used toward the understanding of the workings and function of channels. Thus, in the first section, we learn to "read" single­ channel records: how to interpret them in the theoretical frame of kinetic models, which information can be extracted from gating currents in re­ lation to the closing and opening processes, and how ion transport through an open channel can be explained in terms of fluctuating energy barriers. The importance of assessing unequivocally the origin and purity of mem­ brane preparations and the use of membrane vesicles and optical tech­ niques in the stUGY of ionic channels a...

  1. Vibrational Spectroscopy of Ionic Liquids.

    Science.gov (United States)

    Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C

    2017-05-24

    Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids since the literature on room temperature molten salts experienced the rapid increase in number of publications in the 1990's. In the past years, infrared (IR) and Raman spectroscopies have provided insights on ionic interactions and the resulting liquid structure in ionic liquids. A large body of information is now available concerning vibrational spectra of ionic liquids made of many different combinations of anions and cations, but reviews on this literature are scarce. This review is an attempt at filling this gap. Some basic care needed while recording IR or Raman spectra of ionic liquids is explained. We have reviewed the conceptual basis of theoretical frameworks which have been used to interpret vibrational spectra of ionic liquids, helping the reader to distinguish the scope of application of different methods of calculation. Vibrational frequencies observed in IR and Raman spectra of ionic liquids based on different anions and cations are discussed and eventual disagreements between different sources are critically reviewed. The aim is that the reader can use this information while assigning vibrational spectra of an ionic liquid containing another particular combination of anions and cations. Different applications of IR and Raman spectroscopies are given for both pure ionic liquids and solutions. Further issues addressed in this review are the intermolecular vibrations that are more directly probed by the low-frequency range of IR and Raman spectra and the applications of vibrational spectroscopy in studying phase transitions of ionic liquids.

  2. Monitoring the residual life of atomic power station equipment based on the indices of stress-corrosion strength of constructional materials

    International Nuclear Information System (INIS)

    Stepanov, I.A.

    1994-01-01

    The properties of a constructional material determining life are strength, plasticity, and crack resistance. Loss of properties occurs as the result of corrosion, temperature action, actual and residual stresses, and neutron and gamma-radiation. Corrosion leads to a decrease in thickness, loss of density, changes in the composition and structure of the surface layers, and a reduction in strength, plasticity, and crack resistance of constructional materials. The influence of temperature on the loss of properties of materials is revealed as possible phase and structural transformations of the metal and the surface layers and a reduction in the stress-rupture, plastic, and thermal-fatigue properties. The actual and residual stresses not only strengthen the influence of corrosive media but also directly determine the stress-rupture strength and cyclic life. The influence of neutron and gamma-radiation is based o the change in composition of the corrosive medium (radiolysis), radiation embrittlement of the material, and the change in properties of the surface and oxide layers. The authors discuss the concepts and design of automated monitoring systems for determining the fitness of the components of on atomic power plant

  3. Thermodynamics of interaction of ionic liquids with lipid monolayer.

    Science.gov (United States)

    Bhattacharya, G; Mitra, S; Mandal, P; Dutta, S; Giri, R P; Ghosh, S K

    2018-06-01

    Understanding the interaction of ionic liquids with cellular membrane becomes utterly important to comprehend the activities of these liquids in living organisms. Lipid monolayer formed at the air-water interface is employed as a model system to follow this interaction by investigating important thermodynamic parameters. The penetration kinetics of the imidazolium-based ionic liquid 1-decyl-3-methylimidazolium tetrafluoroborate ([DMIM][BF4]) into the zwitterionic 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipid layer is found to follow the Boltzmann-like equation that reveals the characteristic time constant which is observed to be the function of initial surface pressure. The enthalpy and entropy calculated from temperature-dependent pressure-area isotherms of the monolayer show that the added ionic liquids bring about a disordering effect in the lipid film. The change in Gibbs free energy indicates that an ionic liquid with longer chain has a far greater disordering effect compared to an ionic liquid with shorter chain. The differential scanning calorimetric measurement on a multilamellar vesicle system shows the main phase transition temperature to shift to a lower value, which, again, indicates the disordering effect of the ionic liquid on lipid membrane. All these studies fundamentally point out that, when ionic liquids interact with lipid molecules, the self-assembled structure of a cellular membrane gets perturbed, which may be the mechanism of these molecules having adverse effects on living organisms.

  4. Plasma-related matrix effects in inductively coupled plasma--atomic emission spectrometry by group I and group II matrix-elements

    International Nuclear Information System (INIS)

    Chan, George C.-Y.; Chan, W.-T.

    2003-01-01

    The effects of Na, K, Ca and Ba matrices on the plasma excitation conditions in inductively coupled plasma-atomic emission spectrometry (ICP-AES) were studied. Normalized relative intensity was used to indicate the extent of the plasma-related matrix effects. The group I matrices have no effects on the plasma excitation conditions. In contrast, the group II matrices depress the normalized relative intensities of some spectral lines. Specifically, the Group II matrices have no effects on the normalized relative intensity of atomic lines of low upper energy level (soft lines), but reduce the normalized relative intensity of some ionic lines and atomic lines of high energy level (hard lines). The Group II matrices seem to shift the Saha balance of the analytes only; no shift in the Boltzmann balance was observed experimentally. Moreover, for some ionic lines with sum of ionization and excitation potentials close to the ionization potential of argon (15.75 eV), the matrix effect is smaller than other ionic lines of the same element. The reduced matrix effects may be attributed qualitatively to charge transfer excitation mechanism of these ionic lines. Charge transfer reaction renders ionic emission lines from the quasi-resonant levels similar in characteristics of atomic lines. The contribution of charge transfer relative to excitation by other non-specific excitation mechanisms (via Saha balance and Boltzmann balance) determines the degree of atomic behavior of a quasi-resonant level. A significant conclusion of this study is that plasma-related matrix effect depends strongly on the excitation mechanism of a spectral line. Since, in general, more than one excitation mechanism may contribute to the overall excitation of an emission line, the observed matrix effects reflect the sum of the effects due to individual excitation mechanisms. Excitation mechanisms, in addition to the often-used total excitation energy, should be considered in matrix effect studies

  5. Case studies in atomic collision physics

    CERN Document Server

    McDaniel, Earl Wadsworth

    1972-01-01

    Case Studies in Atomic Collision Physics II focuses on studies on the role of atomic collision processes in astrophysical plasmas, including ionic recombination, electron transport, and position scattering. The book first discusses three-body recombination of positive and negative ions, as well as introduction to ionic recombination, calculation of the recombination coefficient, ions recombining in their parent gas, and three-body recombination at moderate and high gas-densities. The manuscript also takes a look at precision measurements of electron transport coefficients and differential cr

  6. Graphene-ionic liquid composites

    Energy Technology Data Exchange (ETDEWEB)

    Aksay, Ilhan A.; Korkut, Sibel; Pope, Michael; Punckt, Christian

    2016-11-01

    Method of making a graphene-ionic liquid composite. The composite can be used to make elec-trodes for energy storage devices, such as batteries and supercapacitors. Dis-closed and claimed herein is method of making a graphene-ionic liquid com-posite, comprising combining a graphene source with at least one ionic liquid and heating the combination at a temperature of at least about 130 .degree. C.

  7. Ionic and Molecular Liquids

    DEFF Research Database (Denmark)

    Chaban, Vitaly V.; Prezhdo, Oleg

    2013-01-01

    Because of their outstanding versatility, room-temperature ionic liquids (RTILs) are utilized in an ever increasing number of novel and fascinating applications, making them the Holy Grail of modern materials science. In this Perspective, we address the fundamental research and prospective...... applications of RTILs in combination with molecular liquids, concentrating on three significant areas: (1) the use of molecular liquids to decrease the viscosity of RTILs; (2) the role of RTIL micelle formation in water and organic solvents; and (3) the ability of RTILs to adsorb pollutant gases. Current...

  8. Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity.

    Science.gov (United States)

    Roy, Kunal; Das, Rudra Narayan; Popelier, Paul L A

    2015-05-01

    Predictive toxicology using chemometric tools can be very useful in order to fill the data gaps for ionic liquids (ILs) with limited available experimental toxicity information, in view of their growing industrial uses. Though originally promoted as green chemicals, ILs have now been shown to possess considerable toxicity against different ecological endpoints. Against this background, quantitative structure-activity relationship (QSAR) models have been developed here for the toxicity of ILs against the green algae Scenedesmus vacuolatus using computed descriptors with definite physicochemical meaning. The final models emerged from E-state indices, extended topochemical atom (ETA) indices and quantum topological molecular similarity (QTMS) indices. The developed partial least squares models support the established mechanism of toxicity of ionic liquids in terms of a surfactant action of cations and chaotropic action of anions. The models have been developed within the guidelines of the Organization of Economic Co-operation and Development (OECD) for regulatory QSAR models, and they have been validated both internally and externally using multiple strategies and also tested for applicability domain. A preliminary attempt has also been made, for the first time, to develop interspecies quantitative toxicity-toxicity relationship (QTTR) models for the algal toxicity of ILs with Daphnia toxicity, which should be interesting while predicting toxicity of ILs for an endpoint when the data for the other are available.

  9. Structural and dynamic properties of solid state ionics

    International Nuclear Information System (INIS)

    Sakuma, T.

    1995-01-01

    The structural and dynamic properties of solid state ionics are reviewed. The low temperature phase transition of the copper halide-chalcogen compounds by specific heat measurements, electrical conductivity measurements and x-ray diffraction measurements are explained. The structures of solid state ionics investigated by the usual x-ray diffraction method and the anomalous x-ray scattering (AXS) measurement are discussed. The expression of the diffuse scattering intensity including the correlations among the thermal displacements of atoms has been given and applied to α-AgI type solid state ionics and lithium sulphate. The presence of low-energy excitations in crystalline copper ion conductors and the superionic conducting glass is investigated by neutron inelastic scattering measurements. The relation between the excitation energy and the mass of the cations is discussed. (author). 141 refs., 21 figs., 7 tabs

  10. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

    Atom optics, in analogy to neutron and electron optics, deals with the realization of as a traditional elements, such as lenes, mirrors, beam splitters and atom interferometers, as well as a new 'dissipative' elements such as a slower and a cooler, which have no analogy in an another types of optics. Atom optics made the development of atom interferometer with high sensitivity for measurement of acceleration and rotational possible. The practical interest in atom optics lies in the opportunities to create atom microprobe with atom-size resolution and minimum damage of investigated objects. (Cho, G. S.)

  11. Interaction of Rydberg atoms in circular states with the alkaline-earth Ca(4s{sup 2}) and Sr(5s{sup 2}) atoms

    Energy Technology Data Exchange (ETDEWEB)

    Mironchuk, E. S.; Narits, A. A.; Lebedev, V. S., E-mail: vlebedev@sci.lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation)

    2015-11-15

    The resonant mechanism of interaction of alkaline-earth atoms having a low electron affinity to Rydberg atoms in circular (l = vertical bar m vertical bar = n–1) and near-circular states has been studied. To describe the dynamics of resonant processes accompanied by nonadiabatic transitions between ionic and Rydberg covalent terms of a quasimolecule, an approach based on the integration of coupled equations for the probability amplitudes has been developed taking into account the possibility of the decay of an anion in the Coulomb field of the positive ionic core of a highly excited atom. The approach involves the specific features of the problem associated with the structure of the wavefunction of a Rydberg electron in states with high orbital angular momenta l ∼ n–1. This approach provides a much more accurate description of the dynamics of electronic transitions at collisions between atoms than that within the modified semiclassical Landau–Zener model. In addition, this approach makes it possible to effectively take into account many channels of the problem. The cross sections for resonant quenching of Rydberg states of the Li(nlm) atom with given principal n, orbital l = n–1, and magnetic m quantum numbers at thermal collisions with the Ca(4s{sup 2}) and Sr(5s{sup 2}) atoms have been calculated. The dependences of the results on n, m, and angle α between the relative velocity of the atoms and the normal to the plane of the orbit of the Rydberg electron have been obtained. The influence of orientational effects on the efficiency of the collisional destruction of circular and near-circular states has been studied. The results indicate a higher stability of such states to their perturbations by neutral particles as compared to usually studied nl states with low values of l (l ≪ n)

  12. Short wavelength sources and atoms and ions

    International Nuclear Information System (INIS)

    Kennedy, E.T.

    2008-01-01

    The interaction of ionizing radiation with atoms and ions is a key fundamental process. Experimental progress has depended in particular on the development of short wavelength light sources. Laser-plasma and synchrotron sources have been exploited for several decades and most recently the development of short wavelength Free Electron Laser (FEL) sources is revolutionizing the field. This paper introduces laser plasma and synchrotron sources through examples of their use in studies of the interaction of ionizing radiation with atoms and ions, ranging from few-electron atomic and ionic systems to the many-electron high atomic number actinides. The new FEL source (FLASH) at DESY is introduced. (author)

  13. Ionic liquids comprising heteraromatic anions

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, William F.; Brennecke, Joan F.; Maginn, Edward J.; Mindrup, Elaine; Gurkan, Burcu; Price, Erica; Goodrich, Brett

    2018-04-24

    Some embodiments described herein relate to ionic liquids comprising an anion of a heteraromatic compound such as optionally substituted pyrrolide, optionally substituted pyrazolide, optionally substituted indolide, optionally substituted phospholide, or optionally substituted imidazolide. Methods and devices for gas separation or gas absorption related to these ionic liquids are also described herein.

  14. Supercritical fluids in ionic liquids

    NARCIS (Netherlands)

    Kroon, M.C.; Peters, C.J.; Plechkova, N.V.; Seddon, K.R.

    2014-01-01

    Ionic liquids and supercritical fluids are both alternative environmentally benign solvents, but their properties are very different. Ionic liquids are non-volatile but often considered highly polar compounds, whereas supercritical fluids are non-polar but highly volatile compounds. The combination

  15. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

  16. Ionic liquids: an x-ray reflectivity study

    International Nuclear Information System (INIS)

    Sloutskin, E.; Deutsch, M.; Tamam, L.; Ocko, B.; Kuzmenko, I.; Gog, T.

    2005-01-01

    Full Text:Ionic liquids are non-volatile, non-flammable and thermally stable solvents, and as such are promising 'green' replacements for traditional volatile organic solvents. In the last years hundreds of Ionic liquids were synthesized. Due to the Ionic liquids great industrial potential, this number is growing at an exceedingly fast rate. Despite the great importance of the interfacial properties of materials for technological applications and basic science, the atomic-scale surface structure of the Ionic liquids has never been studied previously. In our study, synchrotron x-ray reflectivity and surface tensiometry were employed to obtain the surface structure and thermodynamics of two ionic liquids, based on the 1-alkyl-3-methylimidazolium cations. A molecular layer of a density ∼18% higher than that of the bulk is found to form at the free surface of these liquids. The excess concentration of the oppositely charged ions within the surface layer is determined by chemical substitution of the anion. Finally, the observed layering at the surface is contrasted with our measurements on the behavior of classical aqueous salt solutions

  17. Novel developments in hydrogen storage, hydrogen activation and ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Doroodian, Amir

    2010-12-03

    This dissertation is divided into three chapters. Recently, metal-free hydrogen activation using phosphorous compounds has been reported in science magazine. We have investigated the interaction between hydrogen and phosphorous compounds in presence of strong Lewis acids (chapter one). A new generation of metal-free hydrogen activation, using amines and strong Lewis acids with sterically demanding nature, was already developed in our group. Shortage of high storage capacity using large substitution to improve sterical effect led us to explore the amine borane derivatives, which are explained in chapter two. Due to the high storage capacity of hydrogen in aminoborane derivatives, we have explored these materials to extend hydrogen release. These compounds store hydrogen as proton and hydride on adjacent atoms or ions. These investigations resulted in developing hydrogen storage based on ionic liquids containing methyl guanidinium cation. Then we have continued to develop ionic liquids based on methyl guanidinium cation with different anions, such as tetrafluoro borate (chapter three). We have replaced these anions with transition metal anions to investigate hydrogen bonding and catalytic activity of ionic liquids. This chapter illustrates the world of ionic liquid as a green solvent for organic, inorganic and catalytic reactions and combines the concept of catalysts and solvents based on ionic liquids. The catalytic activity is investigated particularly with respect to the interaction with CO{sub 2}. (orig.)

  18. Electrochemical functionalization of glassy carbon electrode by reduction of diazonium cations in protic ionic liquid

    International Nuclear Information System (INIS)

    Shul, Galyna; Ruiz, Carlos Alberto Castro; Rochefort, Dominic; Brooksby, Paula A.; Bélanger, Daniel

    2013-01-01

    Protic ionic liquid based on 2-methoxypyridine and trifluoroacetic acid was used as electrolyte for the functionalization of a glassy carbon electrode surface by electrochemical reduction of in situ generated 4-chlorobenzene diazonium and 4-nitrobenzene diazonium cations. The diazonium cations were synthesized in an electrochemical cell by reaction of the corresponding amines with NaNO 2 dissolved in protic ionic liquid. The resulting electrografted organic layers exhibit similar properties to those layers obtained by the derivatization from isolated diazonium salts dissolved in protic ionic liquid. Functionalized glassy carbon electrode surfaces were characterized by cyclic voltammetry, Fourier transform infrared and X-ray photoelectron spectroscopies. Atomic force microscopy thickness measurements revealed that, in our experimental conditions, the use of protic ionic liquid led to the formation of film with a thickness of about 1.5 nm. It is also demonstrated that the nitrobenzene chemisorbed on glassy carbon electrode or dissolved in protic ionic liquid undergoes electrochemical conversion to hydroxyaminobenzene

  19. Ionic liquids for separation of olefin-paraffin mixtures

    Science.gov (United States)

    Dai, Sheng; Luo, Huimin; Huang, Jing-Fang

    2013-09-17

    The invention is directed to an ionic liquid comprising (i) a cationic portion containing a complex of a silver (I) ion and one or more neutral ligands selected from organoamides, organoamines, olefins, and organonitriles, and (ii) an anionic portion having the chemical formula ##STR00001## wherein m and n are independently 0 or an integer of 1 or above, and p is 0 or 1, provided that when p is 0, the group --N--SO.sub.2--(CF.sub.2).sub.nCF.sub.3 subtended by p is replaced with an oxide atom connected to the shown sulfur atom. The invention is also directed to a method for separating an olefin from an olefin-paraffin mixture by passing the mixture through a layer of the ionic liquid described above.

  20. mu. -nucleon atoms

    Energy Technology Data Exchange (ETDEWEB)

    Dobretsov, Yu; Dolgoshein, B; Kirillov-Ugryumov, V

    1980-12-01

    The properties and formation are described of ..mu..-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of ..mu..-nucleon atoms is shown. The prospects of their use are indicated.

  1. μ-nucleon atoms

    International Nuclear Information System (INIS)

    Dobretsov, Yu.; Dolgoshejn, B.; Kirillov-Ugryumov, V.

    1980-01-01

    The properties and formation are described of μ-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of μ-nucleon atoms is shown. The prospects of their use are indicated. (J.P.)

  2. CADDIS Volume 2. Sources, Stressors and Responses: Ionic Strength

    Science.gov (United States)

    Introduction to the ionic strength module, when to list ionic strength as a candidate cause, ways to measure ionic strength, simple and detailed conceptual diagrams for ionic strength, ionic strength module references and literature reviews.

  3. Photoelectron spectroscopy of heavy atoms and molecules

    International Nuclear Information System (INIS)

    White, M.G.

    1979-07-01

    The importance of relativistic interactions in the photoionization of heavy atoms and molecules has been investigated by the technique of photoelectron spectroscopy. In particular, experiments are reported which illustrate the effects of the spin-orbit interaction in the neutral ground state, final ionic states and continuum states of the photoionization target

  4. Isotopic enrichment of 15N by ionic exchange chromatography

    International Nuclear Information System (INIS)

    Trivelin, P.C.O.

    1979-01-01

    The present paper presents some studies on production of 15 N-enriched ammonium sulphate with 5% atoms by ionic exchange chromatography method. Two systems are described of columns of resin, where experiments were conducted by eluition of NH 4 + bands with sodium hydroxide solution. Analyses were made of the cost of production of 15 N-enriched ammonium sulphate 5% atoms and, based on the experiments developed, a cost was obtained which was compatible with the international price of the product. The isotopic analyses of nitrogen were made by mass spectrometry. (Author) [pt

  5. Crystal structure of dimethylformamidium bis(trifluoromethanesulfonylamide: an ionic liquid

    Directory of Open Access Journals (Sweden)

    Allan Jay P. Cardenas

    2016-09-01

    Full Text Available At 100 K, the title molecular salt, C3H8NO+·C2F6NO4S2−, has orthorhombic (P212121 symmetry; the amino H atom of bis(trifluoromethanesulfonylamine (HNTf2 was transferred to the basic O atom of dimethylformamide (DMF when the ionic liquid components were mixed. The structure displays an O—H...N hydrogen bond, which links the cation to the anion, which is reinforced by a non-conventional C—H...O interaction, generating an R22(7 loop. A further very weak C—H...O interaction generates an [001] chain.

  6. Formation of crystalline telluridomercurates from ionic liquids near room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Donsbach, Carsten; Dehnen, Stefanie [Fachbereich Chemie und Wissenschaftliches Zentrum fuer Materialwissenschaften, Philipps-Universitaet Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg (Germany)

    2017-01-15

    The ternary telluridomercurate Na{sub 2}[HgTe{sub 2}] (1) was formed by fusion of Na{sub 2}Te and HgTe at 600 C and further treated in the ionic liquid (C{sub 4}C{sub 1}Im)[BF{sub 4}] (C{sub 4}C{sub 1}Im = 1-butyl-3-methylimidazolium) at moderately elevated temperatures (60 C), leading to replacement of the Na{sup +} cations with (C{sub 4}C{sub 1}Im){sup +} and re-arrangement of the inorganic substructure. As a result, we obtained the telluridomercurate (C{sub 4}C{sub 1}Im){sub 2}[HgTe{sub 2}] (2) and the tellurido/ditelluridomercurate (C{sub 4}C{sub 1}Im){sub 2}[Hg{sub 2}Te{sub 4}] (3) besides polytellurides and HgTe as by-products. The heavy atom compositions of the compounds were confirmed by micro X-ray fluorescence spectroscopy (μ-XFS), and their structures were determined by single-crystal diffraction. The cation-exchanged salts were further investigated by UV/Vis spectroscopy, indicating narrow band-gap optical transitions at 2.80 eV (2) and 1.63 eV (3), in agreement with their visible yellow or reddish-black color, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Hydrogen bonding in ionic liquids.

    Science.gov (United States)

    Hunt, Patricia A; Ashworth, Claire R; Matthews, Richard P

    2015-03-07

    Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic and aprotic) are bifurcated and chelating, and unlike many molecular liquids a significant variety of distinct H-bonds are formed between different types and numbers of donor and acceptor sites within a given IL. Traditional more neutral H-bonds can also be formed in functionalised ILs, adding a further level of complexity. Ab initio computed parameters; association energies, partial charges, density descriptors as encompassed by the QTAIM methodology (ρBCP), qualitative molecular orbital theory and NBO analysis provide established and robust mechanisms for understanding and interpreting traditional neutral and ionic H-bonds. In this review the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored. Estimating the H-bonding energy is difficult because at a fundamental level the H-bond and ionic interaction are coupled. The NBO and QTAIM methodologies, unlike the total energy, are local descriptors and therefore can be used to directly compare neutral, ionic and doubly ionic H-bonds. The charged nature of the ions influences the ionic characteristics of the H-bond and vice versa, in addition the close association of the ions leads to enhanced orbital overlap and covalent contributions. The charge on the ions raises the energy of the Ylp and lowers the energy of the X-H σ* NBOs resulting in greater charge transfer, strengthening the H-bond. Using this range of parameters and comparing doubly ionic H-bonds to more traditional neutral and ionic H-bonds it is clear that doubly ionic H-bonds cover the full range of weak

  8. Lattice dynamics of ionic crystals

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1990-01-01

    The theory of lattice dynamics for ionic and rare-gas crystals is derived in the harmonic approximation. We start from a Hamiltonian and average over electron coordinates in order to obtain an effective interaction between ion displacements. We assume that electronic excitations are localized on a single ion, which limits the theory to ionic crystals. The deformation-dipole model and the indirect-ionic-interaction model are derived. These two contributions are closely linked, and together provide an accurate description of short-range forces

  9. A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

    Science.gov (United States)

    Klähn, Marco; Seduraman, Abirami; Wu, Ping

    2008-11-06

    We propose a novel self-diffusion model for ionic liquids on an atomic level of detail. The model is derived from molecular dynamics simulations of guanidinium-based ionic liquids (GILs) as a model case. The simulations are based on an empirical molecular mechanical force field, which has been developed in our preceding work, and it relies on the charge distribution in the actual liquid. The simulated GILs consist of acyclic and cyclic cations that were paired with nitrate and perchlorate anions. Self-diffusion coefficients are calculated at different temperatures from which diffusive activation energies between 32-40 kJ/mol are derived. Vaporization enthalpies between 174-212 kJ/mol are calculated, and their strong connection with diffusive activation energies is demonstrated. An observed formation of cavities in GILs of up to 6.5% of the total volume does not facilitate self-diffusion. Instead, the diffusion of ions is found to be determined primarily by interactions with their immediate environment via electrostatic attraction between cation hydrogen and anion oxygen atoms. The calculated average time between single diffusive transitions varies between 58-107 ps and determines the speed of diffusion, in contrast to diffusive displacement distances, which were found to be similar in all simulated GILs. All simulations indicate that ions diffuse by using a brachiation type of movement: a diffusive transition is initiated by cleaving close contacts to a coordinated counterion, after which the ion diffuses only about 2 A until new close contacts are formed with another counterion in its vicinity. The proposed diffusion model links all calculated energetic and dynamic properties of GILs consistently and explains their molecular origin. The validity of the model is confirmed by providing an explanation for the variation of measured ratios of self-diffusion coefficients of cations and paired anions over a wide range of values, encompassing various ionic liquid classes

  10. Electroreduction Property and MD Simulation of Nitrobenzene in Ionic Liquid [BMim][Tf2N]/[BMim][BF4

    International Nuclear Information System (INIS)

    Zeng, Jianping; Zhang, Yinxu; Sun, Ruyao; Chen, Song

    2014-01-01

    energies between nitrobenzene and different ionic liquids with and without water is little difference. The variation trend of diffusion coefficients in different composite ionic liquids is consistent with that of interaction energies. Analyzing pair correlation functions showed that the bonding and nonbonding interactions are formed between the N, S and O atoms of ionic liquid and the N and O atoms of nitrobenzene. The diffusion is mainly caused by the nonbonding interaction between nitrobenzene and composite ionic liquid, and the interactions with water molecules are obviously greater than that without water. The conclusion is consistent with the experimental results

  11. New Pyrazolium Salts as a Support for Ionic Liquid Crystals and Ionic Conductors.

    Science.gov (United States)

    Pastor, María Jesús; Sánchez, Ignacio; Campo, José A; Schmidt, Rainer; Cano, Mercedes

    2018-04-03

    Ionic liquid crystals (ILCs) are a class of materials that combine the properties of liquid crystals (LCs) and ionic liquids (ILs). This type of materials is directed towards properties such as conductivity in ordered systems at different temperatures. In this work, we synthesize five new families of ILCs containing symmetrical and unsymmetrical substituted pyrazolium cations, with different alkyl long-chains, and anions such as Cl - , BF₄ - , ReO₄ - , p -CH₃-₆H₄SO₃ - (PTS) and CF₃SO₃ - (OTf). We study their thermal behavior by polarized light optical microscopy (POM) and differential scanning calorimetry (DSC). All of them, except those with OTf as counteranion, show thermotropic mesomorphism. The observations by POM reveal textures of lamellar mesophases. Those agree with the arrangement observed in the X-ray crystal structure of [H₂pz R(4),R(4) ][ReO₄]. The nature of the mesophases is also confirmed by variable temperature powder X-ray diffraction. On the other hand, the study of the dielectric properties at variable temperature in mesomorphic (Cl - and BF₄ - ) and non-mesomorphic (OTf) salts indicates that the supramolecular arrangement of the mesophase favors a greater ionic mobility and therefore ionic conductivity.

  12. Density functional theory study on the ionic liquid pyridinium hydrogen sulfate

    Science.gov (United States)

    Tankov, Ivaylo; Yankova, Rumyana; Genieva, Svetlana; Mitkova, Magdalena; Stratiev, Dicho

    2017-07-01

    The geometry, electronic structure and chemical reactivity of a pyridinium-based ionic liquid, pyridinium hydrogen sulfate ([H-Pyr]+[HSO4]-), have been discussed on the basis of quantum chemical density functional theory calculations using B3LYP/6-311+G(d,p) and B3LYP/6-311++G(2d,2p) approaches. The calculations indicated that [H-Pyr]+[HSO4]- exists in the form of an ion pair. A large electropositive potential was found on the pyridinium ring, while the regions of a negative electrostatic potential is linked with the lone pair of electronegative oxygen atoms in hydrogen sulfate anion ([HSO4]-). Electron transfer both within the anion, and between the anion and cation of an ion pair were described using natural bond orbital theory. The energy values of -7.1375 and -2.8801 eV were related to HOMO and LUMO orbitals, respectively.

  13. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  14. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  15. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  16. Thermodynamics of ionic processes in solutions

    International Nuclear Information System (INIS)

    Krestov, G.A.

    1984-01-01

    The present nitions about the mechanism of solvation of atomic-molecular particles and the structure of electrolyte and non electrolyte solutions are given. From common positions a wide range of interrelated problems (general and thermodynamic characteristic of ions, thermodynamic characteristic of ion solvation and various ionic reactions in solutions, structural changes of the solvent in the above processes etc...) is considered. The latest scientific data including those on the effect on the thermodynamio properties of low temperatures, various impurities (air, water), large ions, peculiarities of the structure of solvent molecules reflected. Considerable attention is given to new conceptions definitions, structural notions as well as theoretical and experimental methods of obtaining quantitative characteristics of ion solvation

  17. Atomic physics

    International Nuclear Information System (INIS)

    Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.

    1984-01-01

    The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)

  18. Canopy Dynamics in Nanoscale Ionic Materials

    KAUST Repository

    Jespersen, Michael L.

    2010-07-27

    Nanoscale ionic materials (NIMS) are organic - inorganic hybrids in which a core nanostructure is functionalized with a covalently attached corona and an ionically tethered organic canopy. NIMS are engineered to be liquids under ambient conditions in the absence of solvent and are of interest for a variety of applications. We have used nuclear magnetic resonance (NMR) relaxation and pulse-field gradient (PFG) diffusion experiments to measure the canopy dynamics of NIMS prepared from 18-nm silica cores modified by an alkylsilane monolayer possessing terminal sulfonic acid functionality, paired with an amine-terminated ethylene oxide/propylene oxide block copolymer canopy. Carbon NMR studies show that the block copolymer canopy is mobile both in the bulk and in the NIMS and that the fast (ns) dynamics are insensitive to the presence of the silica nanoparticles. Canopy diffusion in the NIMS is slowed relative to the neat canopy, but not to the degree predicted from the diffusion of hard-sphere particles. Canopy diffusion is not restricted to the surface of the nanoparticles and shows unexpected behavior upon addition of excess canopy. Taken together, these data indicate that the liquid-like behavior in NIMS is due to rapid exchange of the block copolymer canopy between the ionically modified nanoparticles. © 2010 American Chemical Society.

  19. Canopy Dynamics in Nanoscale Ionic Materials

    KAUST Repository

    Jespersen, Michael L.; Mirau, Peter A.; Meerwall, Ernst von; Vaia, Richard A.; Rodriguez, Robert; Giannelis, Emmanuel P.

    2010-01-01

    Nanoscale ionic materials (NIMS) are organic - inorganic hybrids in which a core nanostructure is functionalized with a covalently attached corona and an ionically tethered organic canopy. NIMS are engineered to be liquids under ambient conditions in the absence of solvent and are of interest for a variety of applications. We have used nuclear magnetic resonance (NMR) relaxation and pulse-field gradient (PFG) diffusion experiments to measure the canopy dynamics of NIMS prepared from 18-nm silica cores modified by an alkylsilane monolayer possessing terminal sulfonic acid functionality, paired with an amine-terminated ethylene oxide/propylene oxide block copolymer canopy. Carbon NMR studies show that the block copolymer canopy is mobile both in the bulk and in the NIMS and that the fast (ns) dynamics are insensitive to the presence of the silica nanoparticles. Canopy diffusion in the NIMS is slowed relative to the neat canopy, but not to the degree predicted from the diffusion of hard-sphere particles. Canopy diffusion is not restricted to the surface of the nanoparticles and shows unexpected behavior upon addition of excess canopy. Taken together, these data indicate that the liquid-like behavior in NIMS is due to rapid exchange of the block copolymer canopy between the ionically modified nanoparticles. © 2010 American Chemical Society.

  20. Ionic Liquid Crystals: Versatile Materials.

    Science.gov (United States)

    Goossens, Karel; Lava, Kathleen; Bielawski, Christopher W; Binnemans, Koen

    2016-04-27

    This Review covers the recent developments (2005-2015) in the design, synthesis, characterization, and application of thermotropic ionic liquid crystals. It was designed to give a comprehensive overview of the "state-of-the-art" in the field. The discussion is focused on low molar mass and dendrimeric thermotropic ionic mesogens, as well as selected metal-containing compounds (metallomesogens), but some references to polymeric and/or lyotropic ionic liquid crystals and particularly to ionic liquids will also be provided. Although zwitterionic and mesoionic mesogens are also treated to some extent, emphasis will be directed toward liquid-crystalline materials consisting of organic cations and organic/inorganic anions that are not covalently bound but interact via electrostatic and other noncovalent interactions.

  1. Electrochemical Model for Ionic Liquid Electrolytes in Lithium Batteries

    International Nuclear Information System (INIS)

    Yoo, Kisoo; Deshpande, Anirudh; Banerjee, Soumik; Dutta, Prashanta

    2015-01-01

    ABSTRACT: Room temperature ionic liquids are considered as potential electrolytes for high performance and safe lithium batteries due to their very low vapor pressure and relatively wide electrochemical and thermal stability windows. Unlike organic electrolytes, ionic liquid electrolytes are molten salts at room temperature with dissociated cations and anions. These dissociated ions interfere with the transport of lithium ions in lithium battery. In this study, a mathematical model is developed for transport of ionic components to study the performance of ionic liquid based lithium batteries. The mathematical model is based on a univalent ternary electrolyte frequently encountered in ionic liquid electrolytes of lithium batteries. Owing to the very high concentration of components in ionic liquid, the transport of lithium ions is described by the mutual diffusion phenomena using Maxwell-Stefan diffusivities, which are obtained from atomistic simulation. The model is employed to study a lithium-ion battery where the electrolyte comprises ionic liquid with mppy + (N-methyl-N-propyl pyrrolidinium) cation and TFSI − (bis trifluoromethanesulfonyl imide) anion. For a moderate value of reaction rate constant, the electric performance results predicted by the model are in good agreement with experimental data. We also studied the effect of porosity and thickness of separator on the performance of lithium-ion battery using this model. Numerical results indicate that low rate of lithium ion transport causes lithium depleted zone in the porous cathode regions as the porosity decreases or the length of the separator increases. The lithium depleted region is responsible for lower specific capacity in lithium-ion cells. The model presented in this study can be used for design of optimal ionic liquid electrolytes for lithium-ion and lithium-air batteries

  2. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  3. Ionic Liquid Epoxy Resin Monomers

    Science.gov (United States)

    Paley, Mark S. (Inventor)

    2013-01-01

    Ionic liquid epoxide monomers capable of reacting with cross-linking agents to form polymers with high tensile and adhesive strengths. Ionic liquid epoxide monomers comprising at least one bis(glycidyl) N-substituted nitrogen heterocyclic cation are made from nitrogen heterocycles corresponding to the bis(glycidyl) N-substituted nitrogen heterocyclic cations by a method involving a non-nucleophilic anion, an alkali metal cation, epichlorohydrin, and a strong base.

  4. Studies in solid state ionics

    International Nuclear Information System (INIS)

    Jakes, D.; Rosenkranz, J.

    1987-01-01

    Studies performed over 10 years by the high temperature chemistry group are reviewed. Attention was paid to different aspects of ionic solids from the point of view of practical as well as theoretical needs of nuclear technology. Thus ceramic fuel compound like uranates, urania-thoria system, solid electrolytes based on oxides and ionics transformations were studied under reactor irradiation. (author) 13 figs., 3 tabs., 46 refs

  5. The Golden ratio, ionic and atomic radii and bond lengths

    Czech Academy of Sciences Publication Activity Database

    Heyrovská, Rajalakshmi

    2005-01-01

    Roč. 103, 6-8 (2005), s. 877-882 ISSN 0026-8976 R&D Projects: GA MPO(CZ) 1H-PK/42 Institutional research plan: CEZ:AV0Z40400503 Keywords : Bohr radius * bond lengths * axial ratios Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.351, year: 2005

  6. Is the boundary layer of an ionic liquid equally lubricating at higher temperature?

    Science.gov (United States)

    Hjalmarsson, Nicklas; Atkin, Rob; Rutland, Mark W

    2016-04-07

    Atomic force microscopy has been used to study the effect of temperature on normal forces and friction for the room temperature ionic liquid (IL) ethylammonium nitrate (EAN), confined between mica and a silica colloid probe at 25 °C, 50 °C, and 80 °C. Force curves revealed a strong fluid dynamic influence at room temperature, which was greatly reduced at elevated temperatures due to the reduced liquid viscosity. A fluid dynamic analysis reveals that bulk viscosity is manifested at large separation but that EAN displays a nonzero slip, indicating a region of different viscosity near the surface. At high temperatures, the reduction in fluid dynamic force reveals step-like force curves, similar to those found at room temperature using much lower scan rates. The ionic liquid boundary layer remains adsorbed to the solid surface even at high temperature, which provides a mechanism for lubrication when fluid dynamic lubrication is strongly reduced. The friction data reveals a decrease in absolute friction force with increasing temperature, which is associated with increased thermal motion and reduced viscosity of the near surface layers but, consistent with the normal force data, boundary layer lubrication was unaffected. The implications for ILs as lubricants are discussed in terms of the behaviour of this well characterised system.

  7. Predictive model for ionic liquid extraction solvents for rare earth elements

    International Nuclear Information System (INIS)

    Grabda, Mariusz; Oleszek, Sylwia; Panigrahi, Mrutyunjay; Kozak, Dmytro; Shibata, Etsuro; Nakamura, Takashi; Eckert, Franck

    2015-01-01

    The purpose of our study was to select the most effective ionic liquid extraction solvents for dysprosium (III) fluoride using a theoretical approach. Conductor-like Screening Model for Real Solvents (COSMO-RS), based on quantum chemistry and the statistical thermodynamics of predefined DyF 3 -ionic liquid systems, was applied to reach the target. Chemical potentials of the salt were predicted in 4,400 different ionic liquids. On the base of these predictions set of ionic liquids’ ions, manifesting significant decrease of the chemical potentials, were selected. Considering the calculated physicochemical properties (hydrophobicity, viscosity) of the ionic liquids containing these specific ions, the most effective extraction solvents for liquid-liquid extraction of DyF 3 were proposed. The obtained results indicate that the COSMO-RS approach can be applied to quickly screen the affinity of any rare earth element for a large number of ionic liquid systems, before extensive experimental tests

  8. Radiation induced polymerization of MMA in imidazolium ionic liquids and their mixed solutions with organic solvents

    Energy Technology Data Exchange (ETDEWEB)

    Qi Mingying [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Wu Guozhong [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China)], E-mail: wuguozhong@sinap.ac.cn; Sha Maolin; Liu Yusheng [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China)

    2008-10-15

    Considerably higher molecular weight (M{sub w}) and multi-modal molecular weight distribution (MWD) of poly(methyl methacrylate) (PMMA) were observed in neat ionic liquids ([bmim][PF{sub 6}] and [bmim][BF{sub 4}]), as well as their mixed solutions with organic solvents, probably due to the high viscosity and inhomogeneity of ionic liquids. FTIR spectra for PMMA showed that a slight amount of ionic liquid remained in the resulting polymer, and DSC measurement indicated the increase of glass transition point of PMMA with increasing of ionic liquid fraction in mixed solutions.

  9. Ubiquitous atom

    International Nuclear Information System (INIS)

    Spruch, G.M.; Spruch, L.

    1974-01-01

    The fundamentals of modern physics, including the basic physics and chemistry of the atom, elementary particles, cosmology, periodicity, and recent advances, are surveyed. The biology and chemistry of the life process is discussed to provide a background for considering the effects of atomic particles on living things. The uses of atomic power in space travel, merchant shipping, food preservation, desalination, and nuclear clocks are explored. (Pollut. Abstr.)

  10. Atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton

  11. AtomPy: an open atomic-data curation environment

    Science.gov (United States)

    Bautista, Manuel; Mendoza, Claudio; Boswell, Josiah S; Ajoku, Chukwuemeka

    2014-06-01

    We present a cloud-computing environment for atomic data curation, networking among atomic data providers and users, teaching-and-learning, and interfacing with spectral modeling software. The system is based on Google-Drive Sheets, Pandas (Python Data Analysis Library) DataFrames, and IPython Notebooks for open community-driven curation of atomic data for scientific and technological applications. The atomic model for each ionic species is contained in a multi-sheet Google-Drive workbook, where the atomic parameters from all known public sources are progressively stored. Metadata (provenance, community discussion, etc.) accompanying every entry in the database are stored through Notebooks. Education tools on the physics of atomic processes as well as their relevance to plasma and spectral modeling are based on IPython Notebooks that integrate written material, images, videos, and active computer-tool workflows. Data processing workflows and collaborative software developments are encouraged and managed through the GitHub social network. Relevant issues this platform intends to address are: (i) data quality by allowing open access to both data producers and users in order to attain completeness, accuracy, consistency, provenance and currentness; (ii) comparisons of different datasets to facilitate accuracy assessment; (iii) downloading to local data structures (i.e. Pandas DataFrames) for further manipulation and analysis by prospective users; and (iv) data preservation by avoiding the discard of outdated sets.

  12. Ionic Conductivity of Polyelectrolyte Hydrogels.

    Science.gov (United States)

    Lee, Chen-Jung; Wu, Haiyan; Hu, Yang; Young, Megan; Wang, Huifeng; Lynch, Dylan; Xu, Fujian; Cong, Hongbo; Cheng, Gang

    2018-02-14

    Polyelectrolytes have many important functions in both living organisms and man-made applications. One key property of polyelectrolytes is the ionic conductivity due to their porous networks that allow the transport of water and small molecular solutes. Among polyelectrolytes, zwitterionic polymers have attracted huge attention for applications that involve ion transport in a polyelectrolyte matrix; however, it is still unclear how the functional groups of zwitterionic polymer side chains affect their ion transport and swelling properties. In this study, zwitterionic poly(carboxybetaine acrylamide), poly(2-methacryloyloxyethyl phosphorylcholine), and poly(sulfobetaine methacrylate) hydrogels were synthesized and their ionic conductivity was studied and compared to cationic, anionic, and nonionic hydrogels. The change of the ionic conductivity of zwitterionic and nonionic hydrogels in different saline solutions was investigated in detail. Zwitterionic hydrogels showed much higher ionic conductivity than that of the widely used nonionic poly(ethylene glycol) methyl ether methacrylate hydrogel in all tested solutions. For both cationic and anionic hydrogels, the presence of mobile counterions led to high ionic conductivity in low salt solutions; however, the ionic conductivity of zwitterionic hydrogels surpassed that of cationic and ionic hydrogels in high salt solutions. Cationic and anionic hydrogels showed much higher water content than that of zwitterionic hydrogels in deionized water; however, the cationic hydrogels shrank significantly with increasing saline concentration. This work provides insight into the effects of polyelectrolyte side chains on ion transport. This can guide us in choosing better polyelectrolytes for a broad spectrum of applications, including bioelectronics, neural implants, battery, and so on.

  13. Theoretical development of atomic structure: Past, present and future

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1994-11-01

    Theoretical development of atomic structure is briefly discussed. The role of correlation, relativity, quantum electrodynamic (QED), finite nuclear size (FNS) and parity nonconservation (PNC) in high precision theoretical investigation of properties of atomic and ionic systems is demonstrated. At present, we do not have a comprehensive and practical atomic structure theory which accounts all these physical effects on an equal footing. Suggestions are made for future directions. (author). 108 refs, 5 figs, 9 tabs

  14. Bond ionicity in crystals of transition metal compounds

    International Nuclear Information System (INIS)

    Kesler, Ya.A.

    1989-01-01

    A unified method of calculating bond ionicity in inorganic crystals is suggested. The approach presented envisages the sealing of d-electron contribution to ξ,p-electron contribution for the retention of community which can only be implemented by a self-consistent procedure. The results of self-consistent calculations of bond parameters of a number of crystals (ScN, Sc 2 O 3 , In 2 O 3 , J 2 O 3 ) as compared with the data for ξ,p-analogues are given. Ionicity changes in the series of analogous compounds utterly correspond to existing chemical concepts. The data for oxides of 4d-, 5d-elements (ZrO 2 , CeO 2 , ThO 2 ) and for a number of ternary compounds containing two types of bonds (LiNbO 3 , CdSc 2 S 4 , CdCr 2 Se 4 etc) are also given. In the case of transition elements ionicity to a great extent depends on the symmetry of anion environment and correlates to orbital population well. Ionicity values are in direct proportion to effective charges of atoms of transition elements

  15. Water-soluble, triflate-based, pyrrolidinium ionic liquids

    International Nuclear Information System (INIS)

    Moreno, M.; Montanino, M.; Carewska, M.; Appetecchi, G.B.; Jeremias, S.; Passerini, S.

    2013-01-01

    Highlights: • Water-soluble, pyrrolidinium triflate ILs as solvents for extraction processes. • Electrolyte components for high safety, electrochemical devices. • Effect of the oxygen atom in the alkyl main side chain of pyrrolidinium cation. -- Abstract: The physicochemical and electrochemical properties of the water-soluble, N-methoxyethyl-N-methylpyrrolidinium trifluoromethanesulfonate (PYR 1(2O1) OSO 2 CF 3 ) ionic liquid (IL) were investigated and compared with those of commercial N-butyl-N-methylpyrrolidinium trifluoromethanesulfonate (PYR 14 OSO 2 CF 3 ). The results have shown that the transport properties are well correlated with the rheological and thermal behavior. The incorporation of an oxygen atom in the pyrrolidinium cation aliphatic side chain resulted in enhanced flexibility of the ether side chain, this supporting for the higher ionic conductivity, self-diffusion coefficient and density of PYR 1(2O1) OSO 2 CF 3 with respect to PYR 14 OSO 2 CF 3 , whereas no relevant effect on the crystallization of the ionic liquid was found. Finally, the presence of the ether side chain material in the pyrrolidinium cation led to a reduction in electrochemical stability, particularly on the cathodic verse

  16. Ionic structures and transport properties of hot dense W and U plasmas

    Science.gov (United States)

    Hou, Yong; Yuan, Jianmin

    2016-10-01

    We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

  17. Picosecond radiolysis of ionic liquids

    International Nuclear Information System (INIS)

    Funston, A.M.; Wishart, J.F.; Neta, P.; Lall, S.I.; Engel, R.

    2003-01-01

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in nuclear fuel and waste processing, energy production, improving the efficiency and safety of industrial chemical processes, and pollution prevention. Ionic liquids are completely nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. An understanding of the radiation chemistry of ionic liquids is important for development of their applications in radioactive material processing and for the application of pulse radiolysis techniques to the general study of chemical reactivity in ionic liquids. Kinetic studies with a picosecond electron accelerator, such as the BNL Laser-Electron Accelerator Facility (LEAF), allow one to observe primary radiation products and their reactions on short time scales. For example, the solvated electron lifetime in neat methyltributylammonium bis(trifluoromethylsulfonyl)imide is ∼300 ns and its absorption maximum is ∼1400 nm. Kinetic studies of primary radiolytic products and their reactivities will be described for several types of ionic liquids. Supported in part by the U.S. Department of Energy, Division of Chemical Sciences, Office of Basic Energy Sciences, under contract DE-AC02-98-CH1088

  18. Thermophysical properties of ionic liquids.

    Science.gov (United States)

    Rooney, David; Jacquemin, Johan; Gardas, Ramesh

    2010-01-01

    Low melting point salts which are often classified as ionic liquids have received significant attention from research groups and industry for a range of novel applications. Many of these require a thorough knowledge of the thermophysical properties of the pure fluids and their mixtures. Despite this need, the necessary experimental data for many properties is scarce and often inconsistent between the various sources. By using accurate data, predictive physical models can be developed which are highly useful and some would consider essential if ionic liquids are to realize their full potential. This is particularly true if one can use them to design new ionic liquids which maximize key desired attributes. Therefore there is a growing interest in the ability to predict the physical properties and behavior of ionic liquids from simple structural information either by using group contribution methods or directly from computer simulations where recent advances in computational techniques are providing insight into physical processes within these fluids. Given the importance of these properties this review will discuss the recent advances in our understanding, prediction and correlation of selected ionic liquid physical properties.

  19. First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Jianmei [Hunan Key Laboratory for Computation and Simulation in Science and Engineering, School of Mathematics and Computational Science, Xiangtan University, Hunan 411105 (China); Tang, Chan; Zhong, Jianxin [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China); Mao, Yuliang, E-mail: ylmao@xtu.edu.cn [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China)

    2016-01-01

    Graphical abstract: - Highlights: • The predicted new phase of complete lithiated germanene is more favorable to form than germanane. • Besides ionic interactions, covalent component in some extent leads the complete lithiated germanene into a semiconductor. • 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization. • Half-lithiated germanene exhibits local magnetic moments on the Ge atoms neighbored with Li adatoms. - Abstract: We present first-principles calculations of a new type hybrid phases composed by buckled germanene with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize germanene-based new phases in two dimensional. The predicted new phases of Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge{sub 2}Li{sub 2} configuration obtained from complete lithiation is even more favorable than that of germanane. Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions between them. Furthermore, our charge density analysis indicates that covalent component in some extent exists in Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) 2D phases, which even leads the complete lithiated germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization on the Fermi level and in unoccupied states. It is found that half-lithiated germanene exhibits local magnetic moments of 0.48 μ{sub B} on the Ge atoms neighbored with Li adatoms.

  20. Atomic physics

    CERN Document Server

    Born, Max

    1969-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  1. Early Atomism

    Indian Academy of Sciences (India)

    https://www.ias.ac.in/article/fulltext/reso/015/10/0905-0925. Keywords. Atomic theory; Avogadro's hypothesis; atomic weights; periodic table; valence; molecular weights; molecular formula; isomerism. Author Affiliations. S Ramasesha1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, ...

  2. Atom spectroscopy

    International Nuclear Information System (INIS)

    Kodling, K.

    1981-01-01

    Experiments on atom photoabsorption spectroscopy using synchrotron radiation in the 10-1000 eV range are reviewed. Properties of the necessary synchrotron radiation and the experiment on absorption spectroscopy are briefly described. Comparison with other spectroscopy methods is conducted. Some data on measuring photoabsorption, photoelectron emission and atom mass spectra are presented [ru

  3. Exotic atoms

    International Nuclear Information System (INIS)

    Horvath, D.; Lambrecht, R.M.

    1984-01-01

    This bibliography on exotic atoms covers the years 1939 till 1982. The annual entries are headed by an introduction describing the state of affairs of the branch of science and listing the main applications in quantum electrodynamics, particle physics, nuclear physics, atomic physics, chemical physics and biological sciences. The bibliography includes an author index and a subject index. (Auth.)

  4. Preparation of Transparent Bulk TiO2/PMMA Hybrids with Improved Refractive Indices via an in Situ Polymerization Process Using TiO2 Nanoparticles Bearing PMMA Chains Grown by Surface-Initiated Atom Transfer Radical Polymerization.

    Science.gov (United States)

    Maeda, Satoshi; Fujita, Masato; Idota, Naokazu; Matsukawa, Kimihiro; Sugahara, Yoshiyuki

    2016-12-21

    Transparent TiO 2 /PMMA hybrids with a thickness of 5 mm and improved refractive indices were prepared by in situ polymerization of methyl methacrylate (MMA) in the presence of TiO 2 nanoparticles bearing poly(methyl methacrylate) (PMMA) chains grown using surface-initiated atom transfer radical polymerization (SI-ATRP), and the effect of the chain length of modified PMMA on the dispersibility of modified TiO 2 nanoparticles in the bulk hybrids was investigated. The surfaces of TiO 2 nanoparticles were modified with both m-(chloromethyl)phenylmethanoyloxymethylphosphonic acid bearing a terminal ATRP initiator and isodecyl phosphate with a high affinity for common organic solvents, leading to sufficient dispersibility of the surface-modified particles in toluene. Subsequently, SI-ATRP of MMA was achieved from the modified surfaces of the TiO 2 nanoparticles without aggregation of the nanoparticles in toluene. The molecular weights of the PMMA chains cleaved from the modified TiO 2 nanoparticles increased with increases in the prolonging of the polymerization period, and these exhibited a narrow distribution, indicating chain growth controlled by SI-ATRP. The nanoparticles bearing PMMA chains were well-dispersed in MMA regardless of the polymerization period. Bulk PMMA hybrids containing modified TiO 2 nanoparticles with a thickness of 5 mm were prepared by in situ polymerization of the MMA dispersion. The transparency of the hybrids depended significantly on the chain length of the modified PMMA on the nanoparticles, because the modified PMMA of low molecular weight induced aggregation of the TiO 2 nanoparticles during the in situ polymerization process. The refractive indices of the bulk hybrids could be controlled by adjusting the TiO 2 content and could be increased up to 1.566 for 6.3 vol % TiO 2 content (1.492 for pristine PMMA).

  5. Surface effects on ionic Coulomb blockade in nanometer-size pores

    Science.gov (United States)

    Tanaka, Hiroya; Iizuka, Hideo; Pershin, Yuriy V.; Di Ventra, Massimiliano

    2018-01-01

    Ionic Coulomb blockade in nanopores is a phenomenon that shares some similarities but also differences with its electronic counterpart. Here, we investigate this phenomenon extensively using all-atom molecular dynamics of ionic transport through nanopores of about one nanometer in diameter and up to several nanometers in length. Our goal is to better understand the role of atomic roughness and structure of the pore walls in the ionic Coulomb blockade. Our numerical results reveal the following general trends. First, the nanopore selectivity changes with its diameter, and the nanopore position in the membrane influences the current strength. Second, the ionic transport through the nanopore takes place in a hopping-like fashion over a set of discretized states caused by local electric fields due to membrane atoms. In some cases, this creates a slow-varying ‘crystal-like’ structure of ions inside the nanopore. Third, while at a given voltage, the resistance of the nanopore depends on its length, the slope of this dependence appears to be independent of the molarity of ions. An effective kinetic model that captures the ionic Coulomb blockade behavior observed in MD simulations is formulated.

  6. Surface effects on ionic Coulomb blockade in nanometer-size pores.

    Science.gov (United States)

    Tanaka, Hiroya; Iizuka, Hideo; Pershin, Yuriy V; Ventra, Massimiliano Di

    2018-01-12

    Ionic Coulomb blockade in nanopores is a phenomenon that shares some similarities but also differences with its electronic counterpart. Here, we investigate this phenomenon extensively using all-atom molecular dynamics of ionic transport through nanopores of about one nanometer in diameter and up to several nanometers in length. Our goal is to better understand the role of atomic roughness and structure of the pore walls in the ionic Coulomb blockade. Our numerical results reveal the following general trends. First, the nanopore selectivity changes with its diameter, and the nanopore position in the membrane influences the current strength. Second, the ionic transport through the nanopore takes place in a hopping-like fashion over a set of discretized states caused by local electric fields due to membrane atoms. In some cases, this creates a slow-varying 'crystal-like' structure of ions inside the nanopore. Third, while at a given voltage, the resistance of the nanopore depends on its length, the slope of this dependence appears to be independent of the molarity of ions. An effective kinetic model that captures the ionic Coulomb blockade behavior observed in MD simulations is formulated.

  7. Ionic conductivity in irradiated KCL

    International Nuclear Information System (INIS)

    Vignolo Rubio, J.

    1979-01-01

    The ionic conductivity of X and gamma irradiated KCl single crystals has been studied between room temperature and 600 deg C. The radiation induced damage resulting in a decrease of the conductivity heals by thermal annealing in two steps which are at about 350 and 550 deg C respectively. It has been found that the radiation induced colour centres are not involved in the observed decrease of the ionic conductivity. Howewer, it has been observed that the effects of quenching and plastic deformation on the conductivity of the samples are very similar to the effect induced by irradiation. It is suggested that small radiation induced dislocation loops might cause the ionic conductivity decrease observed in irradiated samples. (auth)

  8. Ionic conductivity in irradiated KCL

    International Nuclear Information System (INIS)

    Vignolo Rubio, J.

    1979-01-01

    The ionic conductivity of X and gamma irradiated KCL single crystals has been studied between room temperature and 600 degree centigree. the radiation induced damage resulting in a decrease of the conductivity heals by thermal annealing in two steps which are at about 350 and 550 degree centigree respectively. It has been found that the radiation induced colour centres are not involved in the observed decrease of the ionic conductivity. However. It has been observed that the effects of quenching and plastic deformation on the conductivity of the samples are very similar to the effect induced by irradiation. It is suggested that, samples radiation induced dislocation loops might cause the ionic conductivity decrease observed in irradiated samples. (Author)

  9. Semiconductor nanocrystals dispersed in imidazolium-based ionic liquids: a spectroscopic and morphological investigation

    International Nuclear Information System (INIS)

    Panniello, Annamaria; Binetti, Enrico; Ingrosso, Chiara; Curri, M. Lucia; Agostiano, Angela; Tommasi, Raffaele; Striccoli, Marinella

    2013-01-01

    A growing interest is devoted to the study of imidazolium-based ionic liquids as innovative materials to combine with functional elements for advanced technological applications. Materials based on semiconductor and oxide nanocrystals in ionic liquids can be promising for their integration in lithium batteries, as well as in innovative solar cells. Although the physical chemical properties and the solvation dynamics of bare ionic liquids have been extensively studied, their combination with colloidal nanocrystals still remains almost unexplored. Here, the optical properties of organic-capped luminescent cadmium selenide nanocrystals coated by a shell of zinc sulfide (CdSe(ZnS)) dispersed in 1,3-dialkyl imidazolium ionic liquids have been investigated, also in dependence of the alkyl chain length on the imidazolium ring and of the anion nature, by using both time-integrated and time-resolved optical spectroscopy. The observed variations in decay profiles of the ionic liquid in presence of colloidal nanocrystals suggest that the dispersion of the nanostructures induces modifications in the ionic liquid structural order. Finally, atomic force microscopy analysis has provided insight into the topography of the investigated dispersions deposited as film, confirming the organization of the ionic liquids in super-structures, also upon nanocrystal incorporation.

  10. Ionic conducting poly-benzimidazoles

    International Nuclear Information System (INIS)

    Jouanneau, J.

    2006-11-01

    Over the last years, many research works have been focused on new clean energy systems. Hydrogen fuel cell seems to be the most promising one. However, the large scale development of this technology is still limited by some key elements. One of them is the polymer electrolyte membrane 'Nafion' currently used, for which the ratio performance/cost is too low. The investigations we carried out during this thesis work are related to a new class of ionic conducting polymer, the sulfonated poly-benzimidazoles (sPBI). Poly-benzimidazoles (PBI) are aromatic heterocyclic polymers well-known for their excellent thermal and chemical stability. Ionic conduction properties are obtained by having strong acid groups (sulfonic acid SO 3 H) on the macromolecular structure. For that purpose, we first synthesized sulfonated monomers. Their poly-condensation with an appropriate non-sulfonated co-monomer yields to sPBI with sulfonation range from 0 to 100 per cent. Three different sPBI structures were obtained, and verified by appropriate analytical techniques. We also showed that the protocol used for the synthesis resulted in high molecular weights polymers. We prepared ionic conducting membrane by casting sPBI solutions on glass plates. Their properties of stability, water swelling and ionic conductivity were investigated. Surprisingly, the behaviour of sPBI was quite different from the other sulfonated aromatic polymers with same amount of SO 3 H, their stability was much higher, but their water swelling and ionic conductivity were quite low. We attributed these differences to strong ionic interactions between the sulfonic acid groups and the basic benzimidazole groups of our polymers. However, we managed to solve this problem synthesizing very highly sulfonated PBI, obtaining membranes with a good balance between all the properties necessary. (author)

  11. The Effect of n vs. iso Isomerization on the Thermophysical Properties of Aromatic and Non-aromatic Ionic Liquids.

    Science.gov (United States)

    Rodrigues, Ana S M C; Almeida, Hugo F D; Freire, Mara G; Lopes-da-Silva, José A; Coutinho, João A P; Santos, Luís M N B F

    2016-09-15

    This work explores the n vs. iso isomerization effects on the physicochemical properties of different families of ionic liquids (ILs) with variable aromaticity and ring size. This study comprises the experimental measurements, in a wide temperature range, of the ILs' thermal behavior, heat capacities, densities, refractive indices, surface tensions, and viscosities. The results here reported show that the presence of the iso -alkyl group leads to an increase of the temperature of the glass transition, T g . The iso- pyrrolidinium (5 atoms ring cation core) and iso -piperidinium (6 atoms ring cation core) ILs present a strong differentiation in the enthalpy and entropy of melting. Non-aromatic ILs have higher molar heat capacities due to the increase of the atomic contribution, whereas it was not found any significant differentiation between the n and iso -alkyl isomers. A small increase of the surface tension was observed for the non-aromatic ILs, which could be related to their higher cohesive energy of the bulk, while the lower surface entropy observed for the iso isomers indicates a structural resemblance between the IL bulk and surface. The significant differentiation between ILs with a 5 and 6 atoms ring cation in the n -alkyl series (where 5 atoms ring cations have higher surface entropy) is an indication of a more efficient arrangement of the non-polar region at the surface in ILs with smaller cation cores. The ILs constituted by non-aromatic piperidinium cation, and iso -alkyl isomers were found to be the most viscous among the studied ILs due to their higher energy barriers for shear stress.

  12. Force microscopy of layering and friction in an ionic liquid

    International Nuclear Information System (INIS)

    Hoth, Judith; Hausen, Florian; Bennewitz, Roland; Müser, Martin H

    2014-01-01

    The mechanical properties of the ionic liquid 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate ([Py 1,4 ][FAP]) in confinement between a SiO x and a Au(1 1 1) surface are investigated by means of atomic force microscopy (AFM) under electrochemical control. Up to 12 layers of ion pairs can be detected through force measurements while approaching the tip of the AFM to the surface. The particular shape of the force versus distance curve is explained by a model for the interaction between tip, gold surface and ionic liquid, which assumes an exponentially decaying oscillatory force originating from bulk liquid density correlations. Jumps in the tip–sample distance upon approach correspond to jumps of the compliant force sensor between branches of the oscillatory force curve. Frictional force between the laterally moving tip and the surface is detected only after partial penetration of the last double layer between tip and surface. (paper)

  13. Carbon films produced from ionic liquid carbon precursors

    Science.gov (United States)

    Dai, Sheng; Luo, Huimin; Lee, Je Seung

    2013-11-05

    The invention is directed to a method for producing a film of porous carbon, the method comprising carbonizing a film of an ionic liquid, wherein the ionic liquid has the general formula (X.sup.+a).sub.x(Y.sup.-b).sub.y, wherein the variables a and b are, independently, non-zero integers, and the subscript variables x and y are, independently, non-zero integers, such that ax=by, and at least one of X.sup.+ and Y.sup.- possesses at least one carbon-nitrogen unsaturated bond. The invention is also directed to a composition comprising a porous carbon film possessing a nitrogen content of at least 10 atom %.

  14. Local fields in ionic crystals

    International Nuclear Information System (INIS)

    Claro, F.

    1981-08-01

    Local fields arising from the electronic distortion in perfect ionic crystals are described in terms of multipolar excitations. Field factors for the alkali halides and chalcogenide ions are found to differ significantly from the Lorentz value of 4π/3, the correction size following an exponential dependence on the difference in ionic radii. Local fields are only slightly modified by these corrections however, and together with the Clausius-Mossotti relation may be regarded as accurate to within 2% if the Lorentz value is adopted. (author)

  15. Atomic fusion, Gerrard atomic fusion

    International Nuclear Information System (INIS)

    Gerrard, T.H.

    1980-01-01

    In the approach to atomic fusion described here the heat produced in a fusion reaction, which is induced in a chamber by the interaction of laser beams and U.H.F. electromagnetic beams with atom streams, is transferred to a heat exchanger for electricity generation by a coolant flowing through a jacket surrounding the chamber. (U.K.)

  16. Superradiators created atom by atom

    Science.gov (United States)

    Meschede, Dieter

    2018-02-01

    High radiation rates are usually associated with macroscopic lasers. Laser radiation is “coherent”—its amplitude and phase are well-defined—but its generation requires energy inputs to overcome loss. Excited atoms spontaneously emit in a random and incoherent fashion, and for N such atoms, the emission rate simply increases as N. However, if these atoms are in close proximity and coherently coupled by a radiation field, this microscopic ensemble acts as a single emitter whose emission rate increases as N2 and becomes “superradiant,” to use Dicke's terminology (1). On page 662 of this issue, Kim et al. (2) show the buildup of coherent light fields through collective emission from atomic radiators injected one by one into a resonator field. There is only one atom ever in the cavity, but the emission is still collective and superradiant. These results suggest another route toward thresholdless lasing.

  17. Ionic liquid-tolerant cellulase enzymes

    Science.gov (United States)

    Gladden, John; Park, Joshua; Singer, Steven; Simmons, Blake; Sale, Ken

    2017-10-31

    The present invention provides ionic liquid-tolerant cellulases and method of producing and using such cellulases. The cellulases of the invention are useful in saccharification reactions using ionic liquid treated biomass.

  18. Lunar Oxygen Production and Metals Extraction Using Ionic Liquids

    Science.gov (United States)

    Marone, Matthew; Paley, Mark Steven; Donovan, David N.; Karr, Laurel J.

    2009-01-01

    Initial results indicate that ionic liquids are promising media for the extraction of oxygen from lunar regolith. IL acid systems can solubilize regolith and produce water with high efficiency. IL electrolytes are effective for water electrolysis, and the spent IL acid media are capable of regeneration.

  19. Nanoparticle enhanced ionic liquid heat transfer fluids

    Science.gov (United States)

    Fox, Elise B.; Visser, Ann E.; Bridges, Nicholas J.; Gray, Joshua R.; Garcia-Diaz, Brenda L.

    2014-08-12

    A heat transfer fluid created from nanoparticles that are dispersed into an ionic liquid is provided. Small volumes of nanoparticles are created from e.g., metals or metal oxides and/or alloys of such materials are dispersed into ionic liquids to create a heat transfer fluid. The nanoparticles can be dispersed directly into the ionic liquid during nanoparticle formation or the nanoparticles can be formed and then, in a subsequent step, dispersed into the ionic liquid using e.g., agitation.

  20. Ionic liquids containing symmetric quaternary phosphonium cations and phosphorus-containing anions, and their use as lubricant additives

    Science.gov (United States)

    Qu, Jun; Luo, Huimin

    2018-05-01

    An ionic liquid composition having the following generic structural formula: ##STR00001## wherein R1, R2, R3, and R4 are equivalent and selected from hydrocarbon groups containing at least three carbon atoms, and X- is a phosphorus-containing anion, particularly an organophosphate, organophosphonate, or organophosphinate anion, or a thio-substituted analog thereof containing hydrocarbon groups with at least three carbon atoms. Also described are lubricant compositions comprising the above ionic liquid and a base oil, wherein the ionic liquid is dissolved in the base oil. Further described are methods for applying the ionic liquid or lubricant composition onto a mechanical device for which lubrication is beneficial, with resulting improvement in friction reduction, wear rate, and/or corrosion inhibition.

  1. Ionic-Liquid-Tethered Nanoparticles: Hybrid Electrolytes

    KAUST Repository

    Moganty, Surya S.

    2010-10-22

    A new class of solventless electrolytes was created by tethering ionic liquids to hard inorganic ZrO2 nanostructures (see picture; NIM=nanoscale ionic material). These hybrid fluids exhibit exceptional redox stability windows, excellent thermal stability, good lithium transference numbers, long-term interfacial stability in the presence of a lithium anode and, when doped with lithium salt, reasonable ionic conductivities.

  2. Continuum electrostatics for ionic solutions with non-uniform ionic sizes

    International Nuclear Information System (INIS)

    Li Bo

    2009-01-01

    This work concerns electrostatic properties of an ionic solution with multiple ionic species of possibly different ionic sizes. Such properties are described by the minimization of an electrostatic free-energy functional of ionic concentrations. Bounds are obtained for ionic concentrations with low electrostatic free energies. Such bounds are used to show that there exists a unique set of equilibrium ionic concentrations that minimizes the free-energy functional. The equilibrium ionic concentrations are found to depend sorely on the equilibrium electrostatic potential, resembling the classical Boltzmann distributions that relate the equilibrium ionic concentrations to the equilibrium electrostatic potential. Unless all the ionic and solvent molecular sizes are assumed to be the same, explicit formulae of such dependence are, however, not available in general. It is nevertheless proved that in equilibrium the ionic charge density is a decreasing function of the electrostatic potential. This determines a variational principle with a convex functional for the electrostatic potential

  3. Two-photon emission and multiphoton absorption by atoms

    International Nuclear Information System (INIS)

    Mu, X.

    1988-01-01

    This thesis consists of investigations of two problems concerning photon-atom interactions. The first topic deals with two-photon transitions in atomic inner shells. An independent-particle model has been used to describe the two-photon transitions between different inner-shell electron states. The first relativistic self-consistent-field calculation of these transition rates in Ag, Mo, and Xe has been carried out. The theoretical results are compared with recent measurements. Good agreement with measured rates is found except in some cases where more reliable experiments still need to be done. The second topic is multiphoton multiionization of atoms. The maximum entropy principle has been employed in this theoretical investigation. A detailed statistical analysis of measured ionic charge distributions produced in strong laser pulses has been carried out. The results of this analysis indicates that the charge-state distribution is a Poissonian, rather than the binomial which prevails under infrared radiation, and hence that ionization occurs stepwise during the pulse. This result is shown to be consistent with experimental data

  4. Atomic interferometry

    International Nuclear Information System (INIS)

    Baudon, J.; Robert, J.

    2004-01-01

    Since the theoretical works of L. De Broglie (1924) and the famous experiment of Davisson and Germer (1927), we know that a wave is linked with any particle of mass m by the relation λ = h/(mv), where λ is the wavelength, v the particle velocity and h is the Planck constant. The basic principle of the interferometry of any material particle, atom, molecule or aggregate is simple: using a simple incident wave, several mutually consistent waves (with well-defined relative phases) are generated and controllable phase-shifts are introduced between them in order to generate a wave which is the sum of the previous waves. An interference figure is obtained which consists in a succession of dark and bright fringes. The atomic interferometry is based on the same principle but involves different techniques, different wave equations, but also different beams, sources and correlations which are described in this book. Because of the small possible wavelengths and the wide range of possible atomic interactions, atomic interferometers can be used in many domains from the sub-micron lithography to the construction of sensors like: inertial sensors, gravity-meters, accelerometers, gyro-meters etc. The first chapter is a preliminary study of the space and time diffraction of atoms. The next chapters is devoted to the description of slit, light separation and polarization interferometers, and the last chapter treats of the properties of Bose-Einstein condensates which are interesting in atomic interferometry. (J.S.)

  5. Ion pairing in ionic liquids

    International Nuclear Information System (INIS)

    Kirchner, Barbara; Malberg, Friedrich; Firaha, Dzmitry S; Hollóczki, Oldamur

    2015-01-01

    In the present article we briefly review the extensive discussion in literature about the presence or absence of ion pair-like aggregates in ionic liquids. While some experimental studies point towards the presence of neutral subunits in ionic liquids, many other experiments cannot confirm or even contradict their existence. Ion pairs can be detected directly in the gas phase, but no direct method is available to observe such association behavior in the liquid, and the corresponding indirect experimental proofs are based on such assumptions as unity charges at the ions. However, we have shown by calculating ionic liquid clusters of different sizes that assuming unity charges for ILs is erroneous, because a substantial charge transfer is taking place between the ionic liquid ions that reduce their total charge. Considering these effects might establish a bridge between the contradicting experimental results on this matter. Beside these results, according to molecular dynamics simulations the lifetimes of ion–ion contacts and their joint motions are far too short to verify the existence of neutral units in these materials. (topical review)

  6. Catalysis in Molten Ionic Media

    DEFF Research Database (Denmark)

    Boghosian, Soghomon; Fehrmann, Rasmus

    2013-01-01

    This chapter deals with catalysis in molten salts and ionic liquids, which are introduced and reviewed briefly, while an in-depth review of the oxidation catalyst used for the manufacturing of sulfuric acid and cleaning of flue gas from electrical power plants is the main topic of the chapter...

  7. Atomic and electronic structures of an extremely fragile liquid.

    Science.gov (United States)

    Kohara, Shinji; Akola, Jaakko; Patrikeev, Leonid; Ropo, Matti; Ohara, Koji; Itou, Masayoshi; Fujiwara, Akihiko; Yahiro, Jumpei; Okada, Junpei T; Ishikawa, Takehiko; Mizuno, Akitoshi; Masuno, Atsunobu; Watanabe, Yasuhiro; Usuki, Takeshi

    2014-12-18

    The structure of high-temperature liquids is an important topic for understanding the fragility of liquids. Here we report the structure of a high-temperature non-glass-forming oxide liquid, ZrO2, at an atomistic and electronic level. The Bhatia-Thornton number-number structure factor of ZrO2 does not show a first sharp diffraction peak. The atomic structure comprises ZrO5, ZrO6 and ZrO7 polyhedra with a significant contribution of edge sharing of oxygen in addition to corner sharing. The variety of large oxygen coordination and polyhedral connections with short Zr-O bond lifetimes, induced by the relatively large ionic radius of zirconium, disturbs the evolution of intermediate-range ordering, which leads to a reduced electronic band gap and increased delocalization in the ionic Zr-O bonding. The details of the chemical bonding explain the extremely low viscosity of the liquid and the absence of a first sharp diffraction peak, and indicate that liquid ZrO2 is an extremely fragile liquid.

  8. Ionic conductivity of N-alkyl pyridinium halides mesophases

    International Nuclear Information System (INIS)

    Meftah, Ahmed

    1980-01-01

    The quasi anhydrous N-alkyl pyridinium halides undergo at a temperature T c a phase transition from a crystalline isolating state to a conducting mesophase (σ = 3.10 -2 Ω -1 cm -1 ). The transition temperature depends on the nature on counter-ion and on the aliphatic chain length. The present study is devoted to the N-alkyl pyridinium chlorides, bromides and iodides varying the number of carbon atoms in the chain from ten to twenty two. The transition temperatures T c were found to increase from 30 deg. C up to 110 deg. C by a step of 10 deg. C for two added carbon atoms in the chain. The electrical measurements have shown that the conductivity of the mesophases which is ionic in origin is due to a large mobility of counter-ions in hydrophilic parts. At high frequencies (F > 10 3 Hz) ionic conductivity predominates in the bulk and does not depend on frequency. At low frequencies (F 3 Hz) the most important are interface phenomena depending on the square root of inverse frequency (ω -1/2 ) and being due to an electronic exchange limited by diffusion velocity of counter-ions. The electrical conductivity depends weekly on the chain length and the mesophases textures. The most conducting mesophase is the optically isotropic. The conductivity increases with increasing water content of the system and decreases with increasing atomic number of counter-ion. The diffusion measurements by radioactive tracers confirm the ionic character of charge carriers although the diffusion factors obtained by this method are largely higher than the calculated ones from the conductivity values. (author) [fr

  9. Atomic politics

    International Nuclear Information System (INIS)

    Skogmar, G.

    1979-01-01

    The authors basic point is that the military and civil sides of atomic energy cannot be separated. The general aim of the book is to analyze both the military and civil branches, and the interdependence between them, of American foreign policy in the atomic field. Atomic policy is seen as one of the most important imstruments of foreign policy which, in turn, is seen against the background of American imperialism in general. Firstly, the book investigates the most important means by which the United States has controlled the development in the nuclear field in other countries. These means include influencing the conditions of access to nuclear resources of various kinds, influencing the flow of technical-economic information and influencing international organizations and treaties bearing on atomic energy. The time period treated is 1945-1973. 1973 is chosen as the end-year of the study mainly because of the new conditions in the whole energy field initiated by the oil crisis in that year. The sources of the empirical work are mainly hearings before the Joint Committee on Atomic Energy of the U.S. Congress and legal material of various kinds. Secondly, the goals of the American policy are analyzed. The goals identified are armament effect, non-proliferation (horizontal), sales, and energy dependence. The relation between the main goals is discussed.The discussion is centered on the interdependence between the military and the civil aspects, conflict and coincidence of various goals, the relation between short-term and long-term goals, and the possibilities of using one goal as pretext for another. Thirdly, some causes of the changes in the atomic policy around 1953 and 1963 are identified. These are the strategic balance, the competitive situation, the capacity (of the American atomic productive apparatus), and the nuclear technological stage. The specific composition of these four factors at the two time-points can explain the changes of policy. (author)

  10. Application of Ionic Liquids in Hydrometallurgy

    Science.gov (United States)

    Park, Jesik; Jung, Yeojin; Kusumah, Priyandi; Lee, Jinyoung; Kwon, Kyungjung; Lee, Churl Kyoung

    2014-01-01

    Ionic liquids, low temperature molten salts, have various advantages manifesting themselves as durable and environmentally friendly solvents. Their application is expanding into various fields including hydrometallurgy due to their unique properties such as non-volatility, inflammability, low toxicity, good ionic conductivity, and wide electrochemical potential window. This paper reviews previous literatures and our recent results adopting ionic liquids in extraction, synthesis and processing of metals with an emphasis on the electrolysis of active/light, rare earth, and platinum group metals. Because the research and development of ionic liquids in this area are still emerging, various, more fundamental approaches are expected to popularize ionic liquids in the metal manufacturing industry. PMID:25177864

  11. Lewis acidic (choline chloride.3ZnCl2) ionic liquid: A green and ...

    Indian Academy of Sciences (India)

    Choline chloride; zinc chloride; ionic liquid; one-pot; triarylmethane. 1. Introduction ... applications such as zinc electroplating11 and batter- ies.12 It has also been used as ... as indicated by Thin Layer Chromatography (TLC), the catalyst was ...

  12. Nanoparticles in ionic liquids: interactions and organization.

    Science.gov (United States)

    He, Zhiqi; Alexandridis, Paschalis

    2015-07-28

    Ionic liquids (ILs), defined as low-melting organic salts, are a novel class of compounds with unique properties and a combinatorially great chemical diversity. Ionic liquids are utilized as synthesis and dispersion media for nanoparticles as well as for surface functionalization. Ionic liquid and nanoparticle hybrid systems are governed by a combined effect of several intermolecular interactions between their constituents. For each interaction, including van der Waals, electrostatic, structural, solvophobic, steric, and hydrogen bonding, the characterization and quantitative calculation methods together with factors affecting these interactions are reviewed here. Various self-organized structures based on nanoparticles in ionic liquids are generated as a result of a balance of these intermolecular interactions. These structures, including colloidal glasses and gels, lyotropic liquid crystals, nanoparticle-stabilized ionic liquid-containing emulsions, ionic liquid surface-functionalized nanoparticles, and nanoscale ionic materials, possess properties of both ionic liquids and nanoparticles, which render them useful as novel materials especially in electrochemical and catalysis applications. This review of the interactions within nanoparticle dispersions in ionic liquids and of the structure of nanoparticle and ionic liquid hybrids provides guidance on the rational design of novel ionic liquid-based materials, enabling applications in broad areas.

  13. Atomic secrecy

    International Nuclear Information System (INIS)

    Sweet, W.

    1979-01-01

    An article, The H-Bomb Secret: How We Got It, Why We're Telling It, by Howard Morland was to be published in The Progressive magazine in February, 1979. The government, after learning of the author's and the editors' intention to publish the article and failing to persuade them to voluntarily delete about 20% of the text and all of the diagrams showing how an H-bomb works, requested a court injunction against publication. Acting under the Atomic Energy Act of 1954, US District Court Judge Robert W. Warren granted the government's request on March 26. Events dealing with the case are discussed in this publication. Section 1, Progressive Hydrogen Bomb Case, is discussed under the following: Court Order Blocking Magazine Report; Origins of the Howard Morland Article; Author's Motives, Defense of Publication; and Government Arguments Against Disclosure. Section 2, Access to Atomic Data Since 1939, contains information on need for secrecy during World War II; 1946 Atomic Energy Act and its effects; Soviet A-Bomb and the US H-Bomb; and consequences of 1954 Atomic Energy Act. Section 3, Disputed Need for Atomic Secrecy, contains papers entitled: Lack of Studies on H-Bomb Proliferation; Administration's Position on H-Bombs; and National Security Needs vs Free Press

  14. Theoretical and experimental studies on ionic currents in nanopore-based biosensors.

    Science.gov (United States)

    Liu, Lei; Li, Chu; Ma, Jian; Wu, Yingdong; Ni, Zhonghua; Chen, Yunfei

    2014-12-01

    Novel generation of analytical technology based on nanopores has provided possibilities to fabricate nanofluidic devices for low-cost DNA sequencing or rapid biosensing. In this paper, a simplified model was suggested to describe DNA molecule's translocation through a nanopore, and the internal potential, ion concentration, ionic flowing speed and ionic current in nanopores with different sizes were theoretically calculated and discussed on the basis of Poisson-Boltzmann equation, Navier-Stokes equation and Nernst-Planck equation by considering several important parameters, such as the applied voltage, the thickness and the electric potential distributions in nanopores. In this way, the basic ionic currents, the modulated ionic currents and the current drops induced by translocation were obtained, and the size effects of the nanopores were carefully compared and discussed based on the calculated results and experimental data, which indicated that nanopores with a size of 10 nm or so are more advantageous to achieve high quality ionic current signals in DNA sensing.

  15. Aerogels from Chitosan Solutions in Ionic Liquids

    Directory of Open Access Journals (Sweden)

    Gonzalo Santos-López

    2017-12-01

    Full Text Available Chitosan aerogels conjugates the characteristics of nanostructured porous materials, i.e., extended specific surface area and nano scale porosity, with the remarkable functional properties of chitosan. Aerogels were obtained from solutions of chitosan in ionic liquids (ILs, 1-butyl-3-methylimidazolium acetate (BMIMAc, and 1-ethyl-3-methyl-imidazolium acetate (EMIMAc, in order to observe the effect of the solvent in the structural characteristics of this type of materials. The process of elaboration of aerogels comprised the formation of physical gels through anti-solvent vapor diffusion, liquid phase exchange, and supercritical CO2 drying. The aerogels maintained the chemical identity of chitosan according to Fourier transform infrared spectrophotometer (FT-IR spectroscopy, indicating the presence of their characteristic functional groups. The internal structure of the obtained aerogels appears as porous aggregated networks in microscopy images. The obtained materials have specific surface areas over 350 m2/g and can be considered mesoporous. According to swelling experiments, the chitosan aerogels could absorb between three and six times their weight of water. However, the swelling and diffusion coefficient decreased at higher temperatures. The structural characteristics of chitosan aerogels that are obtained from ionic liquids are distinctive and could be related to solvation dynamic at the initial state.

  16. Ionic conductivity studies of gel polyelectrolyte based on ionic liquid

    Energy Technology Data Exchange (ETDEWEB)

    Cha, E.H. [The Faculty of Liberal Arts (Chemistry), Hoseo University, Asan Choongnam 336-795 (Korea); Lim, S.A. [Functional Proteomics Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea); Park, J.H. [Department of Herbal Medicine, Hoseo University, Asan Choongnam 336-795 (Korea); Kim, D.W. [Department of Chemical Technology, Han Bat National University, Daejon 305-719 (Korea); Macfarlane, D.R. [School of Chemistry, Monash University, Clayton, Vic. 3800 (Australia)

    2008-04-01

    Novel lithium polyelectrolyte-ionic liquids have been prepared and characterized of their properties. Poly(lithium 2-acrylamido-2-methyl propanesulfonate) (PAMPSLi) and its copolymer with N-vinyl formamide (VF) also has been prepared as a copolymer. 1-Ethyl-3-methylimidazolium tricyanomethanide (emImTCM) and N,N-dimethyl-N-propyl-N-butyl ammonium tricyanomethanide (N{sub 1134}TCM) which are chosen because of the same with the anion of ionic liquid were prepared. The ionic conductivity of copolymer system (PAMPSLi/PVF/emImTCM: 5.43 x 10{sup -3} S cm{sup -1} at 25 C) exhibits about over four times higher than that of homopolymer system (PAMPSLi/emImTCM: 1.28 x 10{sup -3} S cm{sup -1} at 25 C). Introduction of vinyl formamide into the copolymer type can increase the dissociation of the lithium cations from the polymer backbone. The ionic conductivity of copolymer with emImTCM (PAMPSLi/PVF/emImTCM) exhibits the higher conductivity than that of PAMPSLi/PVF/N{sub 1134}TCM (2.48 x 10{sup -3} S cm{sup -1}). Because of using the polymerizable anion it is seen to maintain high flexibility of imidazolium cation effectively to exhibit the higher conductivity. And also the viscosity of emImTCM (19.56 cP) is lower than that of N{sub 1134}TCM (28.61 cP). Low viscosity leads to a fast rate of diffusion of redox species. (author)

  17. Ruthenium dioxide nanoparticles in ionic liquids: synthesis, characterization and catalytic properties in hydrogenation of olefins and arenes

    International Nuclear Information System (INIS)

    Rossi, Liane M.; Dupont, Jairton; Machado, Giovanna; Fichtner, Paulo F.P.; Radtke, Claudio; Baumvol, Israel J.R.; Teixeira, Sergio R.

    2004-01-01

    The reaction of NaBH 4 with RuCl 3 dissolved in 1-n-butyl-3-methylimidazolium hexafluorophosphate (BMI.PF 6 ) ionic liquid is a simple and reproducible method for the synthesis of stable RuO 2 nanoparticles with a narrow size distribution within 2-3 nm. RuO 2 nanoparticles were characterized by XRD, XPS, EDS and TEM. These nanoparticles showed high catalytic activity either in the solventless or liquid-liquid biphasic hydrogenation of olefins and arenes under mild reaction conditions. Hg(0) and CS 2 poisoning experiments and XRD and TEM analysis of particles isolated after catalysis indicated the formation of Ru(0) nanoparticles. The nanoparticles could be re-used in solventless conditions up to 10 times in the hydrogenation of 1-hexene yielding a total turnover number for exposed Ru atoms of 175,000. (author)

  18. Antimatter atoms

    International Nuclear Information System (INIS)

    Anon.

    1996-01-01

    In january 1996, CERN broadcasted the information of the creation of nine anti-hydrogen atoms, observed through disintegration products. The experimental facility was CERN LEAR ring. An antiproton beam scattered a xenon jet, and the resulting antimatter was first selected by its insensitivity to beam bending magnets. Their disintegration was detected in thin NaI detectors, in which the anti-atoms are at once deprived from their positron. Then, magnetic and time-of-flight spectrometers are used. (D.L.)

  19. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  20. Stanford polarized atomic beam target

    International Nuclear Information System (INIS)

    Mavis, D.G.; Dunham, J.S.; Hugg, J.W.; Glavish, H.F.

    1976-01-01

    A polarized atomic beam source was used to produce an atomic hydrogen beam which was in turn used as a polarized proton target. A target density of 2 x 10'' atoms/cm 3 and a target polarization of 0.37 without the use of rf transitions were measured. These measurements indicate that a number of experiments are currently feasible with a variety of polarized target beams

  1. Ionic versus nonionic contrast media

    International Nuclear Information System (INIS)

    Zylak, C.J.; Gafni, A.

    1988-01-01

    The efficacy and effectiveness of the nonionic contrast media have been established. Widespread usage has been hampered because of the approximate tenfold increase in cost compared with the ionic media. An economic evaluation considering costs and consequences of both interventions (ionic vs nonionic contrast media) was performed; it is a cost effectiveness (CEA) and a cost-benefit analysis (CBA) for the Canadian experience. The results of the CEA demonstrate a value per life-year saved within an acceptable range when compared with value for quality-adjusted life years for programs such as treatment of severe (diastolic≥ 105 mm Hg) and mild (diastolic 95-104 mm Hg) hypertension in men aged 40. The CBA showed a net cost to society when benefits were measured as future treatment costs saved plus productivity gained. However, if people are willing to pay a small amount for the comfort of the new intervention, this will result in a break-even situation

  2. Thermo-Rheometric Studies of New Class Ionic Liquid Lubricants

    Science.gov (United States)

    Bakhtiyarov, Sayavur; Street, Kenneth; Scheiman, Daniel; van Dyke, Alan

    2010-11-01

    Due to their specific properties, such as small volatility, nonflammability, extreme thermal stability, low melting point, wide liquid range, and good miscibility with organic materials, ionic liquids attracted particular interest in various industrial processes. Recently, the unique properties of ionic liquids caught the attention of space tribologists. The traditional lubricating materials used in space have limited lifetimes in vacuum due to the catalytic degradation on metal surfaces, high vaporization at high temperatures, dewetting, and other disadvantages. The lubricants for the space applications must have vacuum stability, high viscosity index, low creep tendency, good elastohydrodynamic and boundary lubrication properties, radiation atomic oxygen resistance, optical or infrared transparency. Unfortunately, the properties such as heat flow, heat capacity, thermogravimetric weight loss, and non-linearity in the rheological behavior of the lubricants are not studied well for newly developed systems. These properties are crucial to analyzing thermodynamic and energy dissipative aspects of the lubrication process. In this paper we will present the rheological and heat and mass transfer measurements for the ionic liquid lubricants, their mixtures with and without additive.

  3. Biopolymer Processing Using Ionic Liquids

    Science.gov (United States)

    2014-08-07

    polymerization. Chitin is not only the main component of the shells of crustaceans, but also exists as a structural polysaccharide of insects, mushrooms...combination of the dissolution of the biomass with the acid catlaysts to depolymerize the biomass into feedstock type chemicals. By using an imidazolium...Technical Section Technical Objective Ionic liquids have demonstrated the ability to effectively dissolve biomass ,1,2 including chitin and

  4. Lipid processing in ionic liquids

    DEFF Research Database (Denmark)

    Lue, Bena-Marie; Guo, Zheng; Xu, Xuebing

    2007-01-01

    Ionic liquids (ILs) have been touted as “green” alternatives to traditional molecular solvents and have many unique properties which make them extremely desirable substitutes. Among their most attractive properties are their lack of vapour pressure, broad liquid range, strong solvating power and ...... and the ability to tailor properties of individual ILs to meet specific requirements. This article highlights current research as well as the vast potential of ILs for use as media for reactions, separation and processing in the lipid area....

  5. Atoms stories

    International Nuclear Information System (INIS)

    Radvanyi, P.; Bordry, M.

    1988-01-01

    Physicists from different countries told each evening during one learning week, to an audience of young people, some great discoveries in evoking the difficulties and problems to which the researchers were confronted. From Antiquity to a more recent history, it is a succession of atoms stories. (N.C.)

  6. Atomic physics

    International Nuclear Information System (INIS)

    Held, B.

    1991-01-01

    This general book describes the change from classical physics to quantum physics. The first part presents atom evolution since antiquity and introduces fundamental quantities and elements of relativity. Experiments which have contributed to the evolution of knowledge on matter are analyzed in the second part. Applications of wave mechanics to the study of matter properties are presented in the third part [fr

  7. Influence of ionic parameters on Auger emission by aluminium, induced by medium energy ions (2 to 5 keV)

    International Nuclear Information System (INIS)

    Celier, Dominique

    1987-01-01

    This research thesis reports the study of excitation collision mechanisms of metal atoms under irradiation by electrons with energy lower than or equal to 5 keV. After having outlined why this energy range is interesting, and indicated the different aluminium single crystals used in this study, the author describes the main involved emission phenomena related to the series of collisions due to emissions of different particles (electrons, photons, neutral or ionized atoms, backscattered primary ions). In the second part, the author recalls the characteristics of an Auger emission induced by ionic bombardment. Then, he presents the experimental installation which has been calibrated in order to allow the comparison of spectra induced under irradiations with different characteristics. Experimental results are reported and discussed. The cascade of binary shocks has also been examined. The scattering integral has been computed for several simple cases of collision, and allowed the definition of different conditions of excitation and ejection of excited atoms, depending on the fact that the ionizing shock is asymmetric or symmetric [fr

  8. Mass-imbalanced ionic Hubbard chain

    Science.gov (United States)

    Sekania, Michael; Baeriswyl, Dionys; Jibuti, Luka; Japaridze, George I.

    2017-07-01

    A repulsive Hubbard model with both spin-asymmetric hopping (t↑≠t↓ ) and a staggered potential (of strength Δ ) is studied in one dimension. The model is a compound of the mass-imbalanced (t↑≠t↓ ,Δ =0 ) and ionic (t↑=t↓ ,Δ >0 ) Hubbard models, and may be realized by cold atoms in engineered optical lattices. We use mostly mean-field theory to determine the phases and phase transitions in the ground state for a half-filled band (one particle per site). We find that a period-two modulation of the particle (or charge) density and an alternating spin density coexist for arbitrary Hubbard interaction strength, U ≥0 . The amplitude of the charge modulation is largest at U =0 , decreases with increasing U and tends to zero for U →∞ . The amplitude for spin alternation increases with U and tends to saturation for U →∞ . Charge order dominates below a value Uc, whereas magnetic order dominates above. The mean-field Hamiltonian has two gap parameters, Δ↑ and Δ↓, which have to be determined self-consistently. For U Uc they have different signs, and for U =Uc one gap parameter jumps from a positive to a negative value. The weakly first-order phase transition at Uc can be interpreted in terms of an avoided criticality (or metallicity). The system is reluctant to restore a symmetry that has been broken explicitly.

  9. A Review of Ionic Liquid Lubricants

    Directory of Open Access Journals (Sweden)

    Anthony E. Somers

    2013-01-01

    Full Text Available Due to ever increasing demands on lubricants, such as increased service intervals, reduced volumes and reduced emissions, there is a need to develop new lubricants and improved wear additives. Ionic liquids (ILs are room temperature molten salts that have recently been shown to offer many advantages in this area. The application of ILs as lubricants in a diverse range of systems has found that these materials can show remarkable protection against wear and significantly reduce friction in the neat state. Recently, some researchers have shown that a small family of ILs can also be incorporated into non-polar base oils, replacing traditional anti-wear additives, with excellent performance of the neat IL being maintained. ILs consist of large asymmetrical ions that may readily adsorb onto a metal surface and produce a thin, protective film under boundary lubrication conditions. Under extreme pressure conditions, certain IL compounds can also react to form a protective tribofilm, in particular when fluorine, phosphorus or boron atoms are present in the constituent ions.

  10. Ionic Liquids to Replace Hydrazine

    Science.gov (United States)

    Koelfgen, Syri; Sims, Joe; Forton, Melissa; Allan, Barry; Rogers, Robin; Shamshina, Julia

    2011-01-01

    A method for developing safe, easy-to-handle propellants has been developed based upon ionic liquids (ILs) or their eutectic mixtures. An IL is a binary combination of a typically organic cation and anion, which generally produces an ionic salt with a melting point below 100 deg C. Many ILs have melting points near, or even below, room temperature (room temperature ionic liquids, RTILs). More importantly, a number of ILs have a positive enthalpy of formation. This means the thermal energy released during decomposition reactions makes energetic ILs ideal for use as propellants. In this specific work, to date, a baseline set of energetic ILs has been identified, synthesized, and characterized. Many of the ILs in this set have excellent performance potential in their own right. In all, ten ILs were characterized for their enthalpy of formation, density, melting point, glass transition point (if applicable), and decomposition temperature. Enthalpy of formation was measured using a microcalorimeter designed specifically to test milligram amounts of energetic materials. Of the ten ILs characterized, five offer higher Isp performance than hydrazine, ranging between 10 and 113 seconds higher than the state-of-the-art propellant. To achieve this level of performance, the energetic cations 4- amino-l,2,4-triazolium and 3-amino-1,2,4-triazolium were paired with various anions in the nitrate, dicyanamide, chloride, and 3-nitro-l,2,4-triazole families. Protonation, alkylation, and butylation synthesis routes were used for creation of the different salts.

  11. Ionic Liquids in Biomass Processing

    Science.gov (United States)

    Tan, Suzie Su Yin; Macfarlane, Douglas R.

    Ionic liquids have been studied for their special solvent properties in a wide range of processes, including reactions involving carbohydrates such as cellulose and glucose. Biomass is a widely available and renewable resource that is likely to become an economically viable source of starting materials for chemical and fuel production, especially with the price of petroleum set to increase as supplies are diminished. Biopolymers such as cellulose, hemicellulose and lignin may be converted to useful products, either by direct functionalisation of the polymers or depolymerisation to monomers, followed by microbial or chemical conversion to useful chemicals. Major barriers to the effective conversion of biomass currently include the high crystallinity of cellulose, high reactivity of carbohydrates and lignin, insolubility of cellulose in conventional solvents, as well as heterogeneity in the native lignocellulosic materials and in lignin itself. This combination of factors often results in highly heterogeneous depolymerisation products, which make efficient separation difficult. Thus the extraction, depolymerisation and conversion of biopolymers will require novel reaction systems in order to be both economically attractive and environmentally benign. The solubility of biopolymers in ionic liquids is a major advantage of their use, allowing homogeneous reaction conditions, and this has stimulated a growing research effort in this field. This review examines current research involving the use of ionic liquids in biomass reactions, with perspectives on how it relates to green chemistry, economic viability, and conventional biomass processes.

  12. Effect of ionic and non-ionic contrast media on whole blood viscosity, plasma viscosity and hematocrit in vitro

    International Nuclear Information System (INIS)

    Aspelin, P.

    1978-01-01

    The effect of the ionic contrast media diatrizoate, iocarmate and metrizoate and the non-ionic metrizamide on whole blood viscosity, plasma viscosity and hematocrit was investigated. All the contrast media increased whole blood and plasma viscosity and reduced the hematocrit. The whole blood viscosity increased with increasing osmolality of the contrast medium solutions, whereas the plasma viscosity increased with increasing viscosity of the contrast medium solutions. The higher the osmolality of the contrast media, the lower the hematocrit became. The normal shear-thinning (decreasing viscosity with increasing shear rate) property of blood was reduced when contrast medium was added to the blood. At 50 per cent volume ratio (contrast medium to blood), the ionic contrast media converted the blood into a shear-thickening (increasing viscosity with increasing shear rate) suspension, indicating a marked rigidification of the single red cell, while the non-ionic contrast medium still produced shear-thinning, indicating less rigidification of the red cell (p<0.01). (Auth.)

  13. On the Chemical Stabilities of Ionic Liquids

    Directory of Open Access Journals (Sweden)

    Yen-Ho Chu

    2009-09-01

    Full Text Available Ionic liquids are novel solvents of interest as greener alternatives to conventional organic solvents aimed at facilitating sustainable chemistry. As a consequence of their unusual physical properties, reusability, and eco-friendly nature, ionic liquids have attracted the attention of organic chemists. Numerous reports have revealed that many catalysts and reagents were supported in the ionic liquid phase, resulting in enhanced reactivity and selectivity in various important reaction transformations. However, synthetic chemists cannot ignore the stability data and intermolecular interactions, or even reactions that are directly applicable to organic reactions in ionic liquids. It is becoming evident from the increasing number of reports on use of ionic liquids as solvents, catalysts, and reagents in organic synthesis that they are not totally inert under many reaction conditions. While in some cases, their unexpected reactivity has proven fortuitous and in others, it is imperative that when selecting an ionic liquid for a particular synthetic application, attention must be paid to its compatibility with the reaction conditions. Even though, more than 200 room temperature ionic liquids are known, only a few reports have commented their effects on reaction mechanisms or rate/stability. Therefore, rather than attempting to give a comprehensive overview of ionic liquid chemistry, this review focuses on the non-innocent nature of ionic liquids, with a decided emphasis to clearly illuminate the ability of ionic liquids to affect the mechanistic aspects of some organic reactions thereby affecting and promoting the yield and selectivity.

  14. On the chemical stabilities of ionic liquids.

    Science.gov (United States)

    Sowmiah, Subbiah; Srinivasadesikan, Venkatesan; Tseng, Ming-Chung; Chu, Yen-Ho

    2009-09-25

    Ionic liquids are novel solvents of interest as greener alternatives to conventional organic solvents aimed at facilitating sustainable chemistry. As a consequence of their unusual physical properties, reusability, and eco-friendly nature, ionic liquids have attracted the attention of organic chemists. Numerous reports have revealed that many catalysts and reagents were supported in the ionic liquid phase, resulting in enhanced reactivity and selectivity in various important reaction transformations. However, synthetic chemists cannot ignore the stability data and intermolecular interactions, or even reactions that are directly applicable to organic reactions in ionic liquids. It is becoming evident from the increasing number of reports on use of ionic liquids as solvents, catalysts, and reagents in organic synthesis that they are not totally inert under many reaction conditions. While in some cases, their unexpected reactivity has proven fortuitously advantageous in others is has been a problem, it is imperative that when selecting an ionic liquid for a particular synthetic application, attention be paid to its compatibility with the reaction conditions. Even though, more than 200 room temperature ionic liquids are known, only a few reports have commented their effects on reaction mechanisms or rate/stability. Therefore, rather than attempting to give a comprehensive overview of ionic liquid chemistry, this review focuses on the non-innocent nature of ionic liquids, with a decided emphasis to clearly illuminate the ability of ionic liquids to affect the mechanistic aspects of some organic reactions thereby affecting and promoting the yield and selectivity.

  15. Radiation Chemistry and Photochemistry of Ionic Liquids

    International Nuclear Information System (INIS)

    Wishart, J.F.; Takahaski, K.

    2010-01-01

    As our understanding of ionic liquids and their tunable properties has grown, it is possible to see many opportunities for ionic liquids to contribute to the sustainable use of energy. The potential safety and environmental benefits of ionic liquids, as compared to conventional solvents, have attracted interest in their use as processing media for the nuclear fuel cycle. Therefore, an understanding of the interactions of ionizing radiation and photons with ionic liquids is strongly needed. However, the radiation chemistry of ionic liquids is still a relatively unexplored topic although there has been a significant increase in the number of researchers in the field recently. This article provides a brief introduction to ionic liquids and their interesting properties, and recent advances in the radiation chemistry and photochemistry of ionic liquids. In this article, we will mainly focus on excess electron dynamics and radical reaction dynamics. Because solvation dynamics processes in ionic liquids are much slower than in molecular solvents, one of the distinguishing characteristics is that pre-solvated electrons play an important role in ionic liquid radiolysis. It will be also shown that the reaction dynamics of radical ions is significantly different from that observed in molecular solvents because of the Coulombic screening effects and electrostatic interactions in ionic liquids.

  16. Tribological properties of self-assembled monolayers of catecholic imidazolium and the spin-coated films of ionic liquids.

    Science.gov (United States)

    Liu, Jianxi; Li, Jinlong; Yu, Bo; Ma, Baodong; Zhu, Yangwen; Song, Xinwang; Cao, Xulong; Yang, Wu; Zhou, Feng

    2011-09-20

    A novel compound of an imidazolium type of ionic liquid (IL) containing a biomimetic catecholic functional group normally seen in mussel adhesive proteins was synthesized. The IL can be immobilized on a silicon surface and a variety of other engineering material surfaces via the catecholic anchor, allowing the tribological protection of these substrates for engineering applications. The surface wetting and adhesive properties and the tribological property of the synthesized self-assembled monolayers (SAMs) are successfully modulated by altering the counteranions. The chemical composition and wettability of the IL SAMs were characterized by means of X-ray photoelectron spectroscopy (XPS) and contact angle (CA) measurements. The adhesive and friction forces were measured with an atomic force microscope (AFM) on the nanometer scale. IL composite films were prepared by spin coating thin IL films on top of the SAMs. The macrotribological properties of these IL composite films were investigated with a pin-on-disk tribometer. The results indicate that the presence of IL SAMs on a surface can improve the wettability of spin-coated ionic liquids and thus the film quality and the tribological properties. These films registered a reduced friction coefficient and a significantly enhanced durability and load-carrying capacity. The tribological properties of the composite films are better than those of pure IL films because the presence of the monolayers improves the adhesion and compatibility of spin-coated IL films with substrates. © 2011 American Chemical Society

  17. Stern potential and Debye length measurements in dilute ionic solutions with electrostatic force microscopy

    International Nuclear Information System (INIS)

    Kumar, Bharat; Crittenden, Scott R

    2013-01-01

    We demonstrate the ability to measure Stern potential and Debye length in dilute ionic solution with atomic force microscopy. We develop an analytic expression for the second harmonic force component of the capacitive force in an ionic solution from the linearized Poisson–Boltzmann equation. This allows us to calibrate the AFM tip potential and, further, obtain the Stern potential of sample surfaces. In addition, the measured capacitive force is independent of van der Waals and double layer forces, thus providing a more accurate measure of Debye length. (paper)

  18. Stern potential and Debye length measurements in dilute ionic solutions with electrostatic force microscopy.

    Science.gov (United States)

    Kumar, Bharat; Crittenden, Scott R

    2013-11-01

    We demonstrate the ability to measure Stern potential and Debye length in dilute ionic solution with atomic force microscopy. We develop an analytic expression for the second harmonic force component of the capacitive force in an ionic solution from the linearized Poisson-Boltzmann equation. This allows us to calibrate the AFM tip potential and, further, obtain the Stern potential of sample surfaces. In addition, the measured capacitive force is independent of van der Waals and double layer forces, thus providing a more accurate measure of Debye length.

  19. Atomic switches: atomic-movement-controlled nanodevices for new types of computing

    International Nuclear Information System (INIS)

    Hino, Takami; Hasegawa, Tsuyoshi; Terabe, Kazuya; Tsuruoka, Tohru; Nayak, Alpana; Ohno, Takeo; Aono, Masakazu

    2011-01-01

    Atomic switches are nanoionic devices that control the diffusion of metal cations and their reduction/oxidation processes in the switching operation to form/annihilate a metal atomic bridge, which is a conductive path between two electrodes in the on-state. In contrast to conventional semiconductor devices, atomic switches can provide a highly conductive channel even if their size is of nanometer order. In addition to their small size and low on-resistance, their nonvolatility has enabled the development of new types of programmable devices, which may achieve all the required functions on a single chip. Three-terminal atomic switches have also been developed, in which the formation and annihilation of a metal atomic bridge between a source electrode and a drain electrode are controlled by a third (gate) electrode. Three-terminal atomic switches are expected to enhance the development of new types of logic circuits, such as nonvolatile logic. The recent development of atomic switches that use a metal oxide as the ionic conductive material has enabled the integration of atomic switches with complementary metal-oxide-semiconductor (CMOS) devices, which will facilitate the commercialization of atomic switches. The novel characteristics of atomic switches, such as their learning and photosensing abilities, are also introduced in the latter part of this review. (topical review)

  20. Pulse radiolysis study on solvated electrons in ionic liquid with controlling water content

    International Nuclear Information System (INIS)

    Yang Jinfeng; Kondoh, T.; Yoshida, Y.; Nagaishi, R.

    2006-01-01

    content of 0 to 1.4 wt% in ionic liquid, i.e., changing the ionic liquid from the dehydrated state to the water-saturated state. It indicates that the solvation structure of electrons solvated with DEMMA cations was changed to be that hydrated with water molecules, as shown in Fig. 1. In the experiment, several solutes, including acetone, trivalent ion of europium (III), pyrene, and biphenyl, were used to study the reactions of the solvated electrons in ionic liquid. (authors)

  1. Oxidative desulfurization of dibenzothiophene from model oil using ionic liquids as extracting agent

    Science.gov (United States)

    Taha, Mohd F.; Atikah, N.; Chong, F. K.; Shaharun, Maizatul S.

    2012-09-01

    The oxidative desulfurization of dibenzothiophene (DBT) from model oil (in n-dodecane) was carried out using ionic liquid as the extractant and catalyst, and hydrogen peroxide (H2O2) in combination with acetic acid (CH3COOH) and sulphuric acid (H2SO4) as the oxidant. The ionic liquids used were 1-butyl-3-methylimidazolium octyl sulphate ([Bmim][OcSO4]) and 1-butyl-3-methylimidazolium acetate ([Bmim][Ac]). The effect of the amounts of H2O2 on oxidative desulphurization of model oil was first investigated without the usage of ionic liquids at room temperature. The results indicate that greater amount of H2O2 give higher desulfurization and the maximum desulfurization in this study, i.e. 34 %, was occurred when the molar ratio of H2O2 to sulfur was 5:1. With the usage of ionic liquid and the molar ratio of 5:1 (H2O2:sulfur), the efficiency of DBT removal from model oil was increased significantly in terms of percent removal and removal time. Ionic liquid of [Bmim][OcSO4] performed better than [Bmim][Ac] with 72 % DBT removal. When molar ratio of H2O2 to sulphur was 5:1, volume ratio of ionic liquid to model oil was 1:1 and mixing time was 60 min at room temperature. The results indicate the potential of ionic liquids as the extractant and catalyst for oxidative desulfurization of hydrocarbon fuels.

  2. Importance of elastic finite-size effects: Neutral defects in ionic compounds

    Science.gov (United States)

    Burr, P. A.; Cooper, M. W. D.

    2017-09-01

    Small system sizes are a well-known source of error in density functional theory (DFT) calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite-size effects have been well characterized, but self-interaction of charge-neutral defects is often discounted or assumed to follow an asymptotic behavior and thus easily corrected with linear elastic theory. Here we show that elastic effects are also important in the description of defects in ionic compounds and can lead to qualitatively incorrect conclusions if inadequately small supercells are used; moreover, the spurious self-interaction does not follow the behavior predicted by linear elastic theory. Considering the exemplar cases of metal oxides with fluorite structure, we show that numerous previous studies, employing 96-atom supercells, misidentify the ground-state structure of (charge-neutral) Schottky defects. We show that the error is eliminated by employing larger cells (324, 768, and 1500 atoms), and careful analysis determines that elastic, not electrostatic, effects are responsible. The spurious self-interaction was also observed in nonoxide ionic compounds irrespective of the computational method used, thereby resolving long-standing discrepancies between DFT and force-field methods, previously attributed to the level of theory. The surprising magnitude of the elastic effects is a cautionary tale for defect calculations in ionic materials, particularly when employing computationally expensive methods (e.g., hybrid functionals) or when modeling large defect clusters. We propose two computationally practicable methods to test the magnitude of the elastic self-interaction in any ionic system. In commonly studied oxides, where electrostatic effects would be expected to be dominant, it is the elastic effects that dictate the need for larger supercells: greater than 96 atoms.

  3. Thermophysical properties of ammonium and hydroxylammonium protic ionic liquids

    International Nuclear Information System (INIS)

    Chhotaray, Pratap K.; Gardas, Ramesh L.

    2014-01-01

    Highlights: • Density, viscosity and sound velocity measured for five ammonium and hydroxylammonium based protic ionic liquids. • Experimental density and viscosity data estimated using Gardas and Coutinho model and Vogel–Tamman–Fulcher equation. • Effects of cation, anion and alkyl chain length on studied properties have been discussed. • The intermolecular interactions were analyzed on the basis of derived properties. - Abstract: In this work, five protic ionic liquids having propylammonium, 3-hydroxy propylammonium as cations and formate, acetate, trifluoroacetate as anions have been synthesized. Thermophysical properties such as density (ρ), viscosity (η) and sound velocity (u) have been measured at various temperatures ranging from (293.15 to 343.15) K at atmospheric pressure. The experimental density and viscosity were fitted with second order polynomial and Vogel–Tamman–Fulcher (VTF) equations, respectively. Also experimental densities were correlated with the estimated density proposed by Gardas and Coutinho model. The coefficient of thermal expansion (α) and isentropic compressibility (β s ) values have been calculated from the experimental density and sound velocity data using empirical correlations. Lattice potential energy (U POT ) has been calculated to understand the strength of ionic interaction between the ions. Thermal decomposition temperature (T d ) and glass transition temperature (T g ) along with crystallization and melting point were investigated using TGA and DSC analysis, respectively. The effect of alkyl chain length and electronegative fluorine atoms on anionic fragment as well as hydroxyl substituent on cationic side chain in the protic ionic liquids has been discussed for studied properties. The effect of ΔpK a over the studied properties has also been analyzed

  4. Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

    Energy Technology Data Exchange (ETDEWEB)

    Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.; Ribeiro, Mauro C. C., E-mail: mccribei@iq.usp.br [Laboratório de Espectroscopia Molecular, Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, CP 26077, CEP 05513-970 São Paulo, SP (Brazil); Giles, Carlos [Departamento de Física da Matéria Condensada, Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, 13083-859 Campinas, SP (Brazil)

    2016-06-14

    X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1114}][NTf{sub 2}], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1444}][NTf{sub 2}]. The peak in the diffraction data characteristic of charge ordering in [N{sub 1444}][NTf{sub 2}] is shifted to longer distances in comparison to [N{sub 1114}][NTf{sub 2}], but the peak characteristic of short-range correlations is shifted in [N{sub 1444}][NTf{sub 2}] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N{sub 1114}]{sup +} and [N{sub 1444}]{sup +} proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N{sub 1444}]{sup +} as to [N{sub 1114}]{sup +} because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N{sub 1114}]{sup +} cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N{sub 1114}][NTf{sub 2}], whereas polar and non-polar structure factors are essentially the same in [N{sub 1444}][NTf{sub 2}]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.

  5. Directed Atom-by-Atom Assembly of Dopants in Silicon.

    Science.gov (United States)

    Hudak, Bethany M; Song, Jiaming; Sims, Hunter; Troparevsky, M Claudia; Humble, Travis S; Pantelides, Sokrates T; Snijders, Paul C; Lupini, Andrew R

    2018-05-17

    The ability to controllably position single atoms inside materials is key for the ultimate fabrication of devices with functionalities governed by atomic-scale properties. Single bismuth dopant atoms in silicon provide an ideal case study in view of proposals for single-dopant quantum bits. However, bismuth is the least soluble pnictogen in silicon, meaning that the dopant atoms tend to migrate out of position during sample growth. Here, we demonstrate epitaxial growth of thin silicon films doped with bismuth. We use atomic-resolution aberration-corrected imaging to view the as-grown dopant distribution and then to controllably position single dopants inside the film. Atomic-scale quantum-mechanical calculations corroborate the experimental findings. These results indicate that the scanning transmission electron microscope is of particular interest for assembling functional materials atom-by-atom because it offers both real-time monitoring and atom manipulation. We envision electron-beam manipulation of atoms inside materials as an achievable route to controllable assembly of structures of individual dopants.

  6. Kinetics of hydrogen release from dissolutions of ammonia borane in different ionic liquids

    International Nuclear Information System (INIS)

    Valero-Pedraza, María José; Martín-Cortés, Alexandra; Navarrete, Alexander; Bermejo, María Dolores; Martín, Ángel

    2015-01-01

    Ammonia borane is a promising hydrogen storage material that liberates hydrogen by thermolysis at moderate temperatures, but it also presents major limitations for practical applications including a long induction time before the initiation of hydrogen release and a difficult regeneration. Previous works have demonstrated that by dissolution of ammonia borane into several ionic liquids, and particularly in 1-butyl-3-methylimidazolium chloride bmimCl, the induction period at the beginning of the thermolysis is eliminated, but some problems persist, including foaming and the formation of a residue after thermolysis that is insoluble in the ionic liquid. In this work, the release of hydrogen from ammonia borane dissolved in different ionic liquids has been analyzed, measuring the kinetics of hydrogen release, visually following the evolution of the sample during the process using pressure glass tube reactors, and analyzing the residue by spectroscopic techniques. While dissolutions of ammonia borane in most ionic liquids analyzed show similar properties as dissolutions in bmimCl, using ionic liquids with bis(trifluoromethylsulfanyl)imide Tf_2N anion the foaming problem is reduced, and in some cases the residue remains dissolved in the ionic liquid, while with ionic liquids with choline anion higher hydrogen yields are achieved that indicate that the decomposition of ammonia borane proceeds through a different path. - Highlights: • Hydrogen release from ammonia borane dissolved in 13 ionic liquids has been studied. • Induction time is shortened and hydrogen release rate is accelerated in all cases. • The best results are obtained using ionic liquids with Tf_2N anion. • Ch cation ionic liquids enable higher H_2 yield, but cyclotriborazane is produced.

  7. SISGR: Physical Chemistry of Reaction Dynamics in Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Blank, David [Univ. of Minnesota, Minneapolis, MN (United States)

    2017-10-30

    Room temperature ionic liquids (RTILs) are liquids made up of atomic and molecular ions. This is in contrast with more common liquids, such as water, that are made up of neutral molecules. The additional charges on the atoms and molecules can alter the properties of these liquids, for example they tend to have a very high vapor pressure and the ability to shield charge in electronic devices. For these and other reasons RTILs have recently been deployed in a number of applications that involve production of free electrons in the liquid, such as batteries, capacitors, nuclear power plants, and solar cells. Electrons tend to be very reactive, and understanding their behaviour in these liquids is important for the future design of ionic liquids to be employed in these environments. This study investigated the behavior of electrons generated in RTILs by pulses of ultraviolet light, including how long they survive, and how reactive they are with the both the surrounding liquid and impurities in the liquid. The ionic liquid studied was one of the most commonly used, called N-alkyl-N-methyl-pyrrolidinium bistriflimide. What the study revealed was that the majority of the electrons initially created, about 96%, had a very short lifetime of less than one picosecond (10-12 second) due to a process called geminate recombination. The study also demonstrated that the electrons are very reactive at the moment they are detached from the molecules in the liquid by light, but that they relax very quickly and lose almost all of their reactivity in much less than one picosecond. The short lifetime and rapid loss of reactivity both serve as important mechanisms that protect the liquid from radiolytic damage.

  8. Activated carbons employed to remove ionic liquids from aqueous solutions

    International Nuclear Information System (INIS)

    Hassan, S.; Farooq, A.; Ahmad, M.A.; Irfan, N.; Tufail, M.

    2011-01-01

    Imidazolium and pyridinium based ionic liquids (ILs) have been separated from aqueous solutions by adsorption using a raw Chinese activated carbon (CAC), a bleached Chinese activated carbon (BAC) and an acid treated Chinese activated carbon (AAC) as adsorbent. Adsorption isotherms data of ionic liquids on activated carbons has been obtained. The influence of both cations and anions was analyzed by studying three different ILs. The role of surface chemistry of the adsorbent was also examined using activated carbons modified by oxidative treatments. The BET surface area of activated carbons was measured by nitrogen adsorption. The results of this work indicate that activated carbon is an attractive adsorbent to remove ionic liquids from water streams. It has also been demonstrated that the adsorption of hydrophilic ionic liquids can be improved by modifying the amount and nature of oxygen groups on the activated carbon surface specially by increasing basic groups. The adsorption data for isotherms was studied at acidic, neutral and basic pH values. (author)

  9. On the Chemical Stabilities of Ionic Liquids

    OpenAIRE

    Yen-Ho Chu; Ming-Chung Tseng; Venkatesan Srinivasadesikan; Subbiah Sowmiah

    2009-01-01

    Ionic liquids are novel solvents of interest as greener alternatives to conventional organic solvents aimed at facilitating sustainable chemistry. As a consequence of their unusual physical properties, reusability, and eco-friendly nature, ionic liquids have attracted the attention of organic chemists. Numerous reports have revealed that many catalysts and reagents were supported in the ionic liquid phase, resulting in enhanced reactivity and selectivity in various important reaction transfor...

  10. Toxicity of ionic liquids: Database and prediction via quantitative structure–activity relationship method

    International Nuclear Information System (INIS)

    Zhao, Yongsheng; Zhao, Jihong; Huang, Ying; Zhou, Qing; Zhang, Xiangping; Zhang, Suojiang

    2014-01-01

    Highlights: • A comprehensive database on toxicity of ionic liquids (ILs) was established. • Relationship between structure and toxicity of IL has been analyzed qualitatively. • Two new QSAR models were developed for predicting toxicity of ILs to IPC-81. • Accuracy of proposed nonlinear SVM model is much higher than the linear MLR model. • The established models can be explored in designing novel green agents. - Abstract: A comprehensive database on toxicity of ionic liquids (ILs) is established. The database includes over 4000 pieces of data. Based on the database, the relationship between IL's structure and its toxicity has been analyzed qualitatively. Furthermore, Quantitative Structure–Activity relationships (QSAR) model is conducted to predict the toxicities (EC 50 values) of various ILs toward the Leukemia rat cell line IPC-81. Four parameters selected by the heuristic method (HM) are used to perform the studies of multiple linear regression (MLR) and support vector machine (SVM). The squared correlation coefficient (R 2 ) and the root mean square error (RMSE) of training sets by two QSAR models are 0.918 and 0.959, 0.258 and 0.179, respectively. The prediction R 2 and RMSE of QSAR test sets by MLR model are 0.892 and 0.329, by SVM model are 0.958 and 0.234, respectively. The nonlinear model developed by SVM algorithm is much outperformed MLR, which indicates that SVM model is more reliable in the prediction of toxicity of ILs. This study shows that increasing the relative number of O atoms of molecules leads to decrease in the toxicity of ILs

  11. Membrane separation of ionic liquid solutions

    Science.gov (United States)

    Campos, Daniel; Feiring, Andrew Edward; Majumdar, Sudipto; Nemser, Stuart

    2015-09-01

    A membrane separation process using a highly fluorinated polymer membrane that selectively permeates water of an aqueous ionic liquid solution to provide dry ionic liquid. Preferably the polymer is a polymer that includes polymerized perfluoro-2,2-dimethyl-1,3-dioxole (PDD). The process is also capable of removing small molecular compounds such as organic solvents that can be present in the solution. This membrane separation process is suitable for drying the aqueous ionic liquid byproduct from precipitating solutions of biomass dissolved in ionic liquid, and is thus instrumental to providing usable lignocellulosic products for energy consumption and other industrial uses in an environmentally benign manner.

  12. Supported Ionic Liquid Phase (SILP) catalysis

    DEFF Research Database (Denmark)

    Riisager, Anders; Fehrmann, Rasmus; Haumann, Marco

    2006-01-01

    Applications of ionic liquids to replace conventional solvents in homogeneous transition-metal catalysis have increased significantly during the last decade. Biphasic ionic liquid/organic liquid systems offer advantages with regard to product separation, catalyst stability, and recycling...... but utilise in the case of fast chemical reactions only a small amount of expensive ionic liquid and catalyst. The novel Supported Ionic Liquid Phase (SILP) catalysis concept overcomes these drawbacks and allows the use of fixed-bed reactors for continuous reactions. In this Microreview the SILP catalysis...

  13. Mixed system of ionic liquid and non-ionic surfactants in aqueous media: Surface and thermodynamic properties

    International Nuclear Information System (INIS)

    Bhatt, Darshak; Maheria, Kalpana; Parikh, Jigisha

    2014-01-01

    Highlights: • Interaction of ionic liquid and ethylene oxide based non-ionic surfactants in aqueous media. • Evaluation of various surface properties and thermodynamic parameters. • Micellar growth ensues from exothermic to endothermic with increase in temperature. • Micelle formation is enthalpy driven at low temperature and entropy driven at higher temperature. • The micellization power and adsorption proficiency decreased at high IL concentrations. - Abstract: The mixed system of ionic liquid (IL) tetraethyl ammonium tetrafluoroborate [TEA(BF 4 )] and numerous ethylene oxide based non-ionic surfactants in aqueous media were studied using surface tension, viscosity and dynamic light scattering (DLS) measurements. Various surface properties like critical micelle concentration (cmc), maximum surface excess concentration (Γ max ), minimum surface area per surfactant molecule (A min ), surface tension at the cmc (γ cmc ), adsorption efficiency (pC 20 ), and effectiveness of surface tension reduction (π cmc ) as well as thermodynamic parameters of micellization have been determined. DLS and viscosity measurements revealed that the micellar growth was attributed to the bridged solvophilicity of the POE chain in surfactants at elevated temperatures. In most of the cases, the progression ensues from exothermic to endothermic with increase in temperature of the mixed system. Thermodynamic parameter indicates that the micelle formation process is enthalpy driven at low temperature and entropy driven at higher temperature

  14. Characterization of hafnium oxide resistive memory layers deposited on copper by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Briggs, B.D.; Bishop, S.M. [SUNY College of Nanoscale Science and Engineering, 255 Fuller Road, Albany, NY 12203 (United States); Leedy, K.D. [Air Force Research Laboratory, 2241 Avionics Circle, Wright Patterson Air Force Base, Dayton, OH 45433 (United States); Cady, N.C., E-mail: ncady@albany.edu [SUNY College of Nanoscale Science and Engineering, 255 Fuller Road, Albany, NY 12203 (United States)

    2014-07-01

    Hafnium oxide-based resistive memory devices have been fabricated on copper bottom electrodes. The HfO{sub x} active layers in these devices were deposited by atomic layer deposition (ALD) at 250 °C with tetrakis(dimethylamido)hafnium(IV) as the metal precursor and an O{sub 2} plasma as the reactant. Depth profiles of the HfO{sub x} by X-ray photoelectron spectroscopy and secondary ion mass spectroscopy revealed a copper concentration on the order of five atomic percent throughout the HfO{sub x} film. In addition to the Cu doped HfO{sub x}, a thin layer (20 nm) of Cu{sub x}O is present at the surface. This surface layer is believed to have formed during the ALD process, and greatly complicates the analysis of the switching mechanism. The resistive memory structures fabricated from the ALD HfO{sub x} exhibited non-polar resistive switching, independent of the top metal electrode (Ni, Pt, Al, Au). Resistive switching current voltage (I–V) curves were analyzed using Schottky emission and ionic hopping models to gain insight into the physical mechanisms underpinning the device behavior. During the forming process it was determined that, at voltages in excess of 2.5 V, an ionic hopping model is in good agreement with the I–V data. The extracted ion hopping distance ∼ 4 Å was within the range of interatomic spacing of HfO{sub 2} during the forming process consistent with ionic motion of Cu{sup 2+} ions. Lastly the on state I–V data was dominated at larger voltages by Schottky emission with an estimated barrier height of ∼ 0.5 eV and a refractive index of 2.59. The consequence of the Schottky emission analysis indicates the on state resistance to be a product of a Pt/Cu{sub 2}O/Cu filament(s)/Cu{sub 2}O/Cu structure. - Highlights: • HfO{sub 2} was grown via atomic layer deposition at 250 and 100 °C on Cu substrates. • A Cu{sub 2}O surface layer and Cu doping were observed in post-deposition of HfO{sub 2}. • Resistive memory devices were fabricated and

  15. Screening in dense ionic fluids

    International Nuclear Information System (INIS)

    Tosi, M.P.

    1991-01-01

    There has been great progress in recent years in determining and understanding the structure of molten salts. I focus on molten alkali halides and discuss two main points concerning their liquid structure and its relationship with static electrical response in these dense ionic conductors. These are (i) the nature of screening and the related definitions and properties of the screening length and of the dielectric function, and (ii) developments in integral equations techniques for the evaluation of molten salt structure and static screening from given pair potentials. (author). 26 refs, 3 figs, 2 tabs

  16. Ionic Structure at Dielectric Interfaces

    Science.gov (United States)

    Jing, Yufei

    The behavior of ions in liquids confined between macromolecules determines the outcome of many nanoscale assembly processes in synthetic and biological materials such as colloidal dispersions, emulsions, hydrogels, DNA, cell membranes, and proteins. Theoretically, the macromolecule-liquid boundary is often modeled as a dielectric interface and an important quantity of interest is the ionic structure in a liquid confined between two such interfaces. The knowledge gleaned from the study of ionic structure in such models can be useful in several industrial applications, such as biosensors, lithium-ion batteries double-layer supercapacitors for energy storage and seawater desalination. Electrostatics plays a critical role in the development of such functional materials. Many of the functions of these materials, result from charge and composition heterogeneities. There are great challenges in solving electrostatics problems in heterogeneous media with arbitrary shapes because electrostatic interactions remains unknown but depend on the particular density of charge distributions. Charged molecules in heterogeneous media affect the media's dielectric response and hence the interaction between the charges is unknown since it depends on the media and on the geometrical properties of the interfaces. To determine the properties of heterogeneous systems including crucial effects neglected in classical mean field models such as the hard core of the ions, the dielectric mismatch and interfaces with arbitrary shapes. The effect of hard core interactions accounts properly for short range interactions and the effect of local dielectric heterogeneities in the presence of ions and/or charged molecules for long-range interactions are both analyzed via an energy variational principle that enables to update charges and the medium's response in the same simulation time step. In particular, we compute the ionic structure in a model system of electrolyte confined by two planar dielectric

  17. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  18. Generation, concentration and purification for ionic entangled states

    International Nuclear Information System (INIS)

    Yang Ming; Cao Zhuoliang

    2007-01-01

    In cavity QED, the atoms would be sent through the sequential arrays of cavities for the generation of multi-cavity entanglement, or several atoms would be sent into the same cavity mode one bye one for the generation of multi-atom entanglement. The complexity of these processes will impose limitations on the experimental feasibility of it. So, following our previous publication [International Journal Of Quantum Information 2, 231 (2004)] we will propose an alternative scheme for the preparation of multi-cavity W state via cavity QED, which uses the geometrical method to do what other authors have proposed previously using sequential arrays of cavities. Due to the impossibility that one quantum system can be isolated from the environment absolutely, the entanglement of the entangled objects will decrease exponentially with the propagating distance of the objects, and the practically available quantum entangled states are all non-maximally entangled states or the more general case--mixed states. Following our previous publications [Phys. Rev. A 72, 042307 (2005), ibid. 71, 012308 (2005)], we will propose an entanglement generation, concentration and purification scheme for atomic or ionic system, which is mainly based on Cavity QED and linear optical elements. This purification process avoids the controlled-NOT (C-NOT) operations needed in the original purification protocol, which simplifies the whole purification process

  19. Freezing of liquid alkali metals as screened ionic plasmas

    International Nuclear Information System (INIS)

    Badirkhan, Z.; Rovere, M.; Tosi, M.P.

    1990-08-01

    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

  20. Exotic atoms

    International Nuclear Information System (INIS)

    Kunselman, R.

    1993-01-01

    The experiments use a solid hydrogen layer to form muonic hydrogen isotopes that escape into vacuum. The method relies on transfer of the muon from protium to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections, and may be emitted from the surface of the layer. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes. A target has been constructed which exploits muonic atom emission in order to learn more about the energy dependence of transfer and muon molecular formation

  1. Regio and stereoselectivity in ionic cycloadditions

    Indian Academy of Sciences (India)

    WINTEC

    Though the reactions have both electrostatic control and frontier orbital control the former dominates in the initial stages of the reaction. Keywords. Stereoselectivity; ionic cycloaddition; density functional theory; acridizinium ion; methyl vinyl ether; 2,3-dimethylisoquinolinium ion. 1. Introduction. In polar or ionic cycloadditions ...

  2. Principle and applications of ionic thermometric detectors

    International Nuclear Information System (INIS)

    Rosenkranz, J.; Jakes, D.

    1989-01-01

    The basic principles of electric conductivity of ionic compounds as well as causes and the character of phase transformation in these systems are briefly explained. The design of ionic thermometric detectors, their function and some applications in thermometry are also described. (author). 3 figs., 1 tab., 7 refs

  3. Improved ionic model of liquid uranium dioxide

    NARCIS (Netherlands)

    Gryaznov, [No Value; Iosilevski, [No Value; Yakub, E; Fortov, [No Value; Hyland, GJ; Ronchi, C

    The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric and non-stoichiometric composition. Several ionic species

  4. Aqueous solutions of ionic liquids: microscopic assembly

    NARCIS (Netherlands)

    Vicent-Luna, J.M.; Dubbeldam, D.; Gómez-Álvarez, P.; Calero, S.

    2016-01-01

    Aqueous solutions of ionic liquids are of special interest, due to the distinctive properties of ionic liquids, in particular, their amphiphilic character. A better understanding of the structure-property relationships of such systems is hence desirable. One of the crucial molecular-level

  5. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  6. Application of Ionic Liquids in Hydrometallurgy

    Directory of Open Access Journals (Sweden)

    Jesik Park

    2014-08-01

    Full Text Available Ionic liquids, low temperature molten salts, have various advantages manifesting themselves as durable and environmentally friendly solvents. Their application is expanding into various fields including hydrometallurgy due to their unique properties such as non-volatility, inflammability, low toxicity, good ionic conductivity, and wide electrochemical potential window. This paper reviews previous literatures and our recent results adopting ionic liquids in extraction, synthesis and processing of metals with an emphasis on the electrolysis of active/light, rare earth, and platinum group metals. Because the research and development of ionic liquids in this area are still emerging, various, more fundamental approaches are expected to popularize ionic liquids in the metal manufacturing industry.

  7. Joint General Atomic-TAERF fusion program

    Energy Technology Data Exchange (ETDEWEB)

    Kerst, D W [John Jay Hopkins Laboratory for Pure and Applied Science, General Atomic Division of General Dynamics Corporation, San Diego, CA (United States)

    1958-07-01

    The experimental work has consisted of several parts: the study of charge exchange in hydrogen ionic and atomic collisions, the study of some linear pinch discharge systems with high stabilizing axial magnetic fields, developments on a small scale for a large toroidal geometry, and experiments with various diagnostic methods, including electrical, optical, and shock-tube methods. The experiments on atomic collisions have consisted of measurements of cross sections for the ionization, the excitation of Lyman-alpha radiation, and elastic scattering for the case of electron bombardment. In addition, charge-exchange cross sections between deuterons and deuterium atoms have been measured. The calculations of Dalgarno and Yadav, using a perturbed stationary-state approximation are close to the experimental results which show a very large cross section for charge exchange.

  8. Toxicity prediction of ionic liquids based on Daphnia magna by using density functional theory

    Science.gov (United States)

    Nu’aim, M. N.; Bustam, M. A.

    2018-04-01

    By using a model called density functional theory, the toxicity of ionic liquids can be predicted and forecast. It is a theory that allowing the researcher to have a substantial tool for computation of the quantum state of atoms, molecules and solids, and molecular dynamics which also known as computer simulation method. It can be done by using structural feature based quantum chemical reactivity descriptor. The identification of ionic liquids and its Log[EC50] data are from literature data that available in Ismail Hossain thesis entitled “Synthesis, Characterization and Quantitative Structure Toxicity Relationship of Imidazolium, Pyridinium and Ammonium Based Ionic Liquids”. Each cation and anion of the ionic liquids were optimized and calculated. The geometry optimization and calculation from the software, produce the value of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). From the value of HOMO and LUMO, the value for other toxicity descriptors were obtained according to their formulas. The toxicity descriptor that involves are electrophilicity index, HOMO, LUMO, energy gap, chemical potential, hardness and electronegativity. The interrelation between the descriptors are being determined by using a multiple linear regression (MLR). From this MLR, all descriptors being analyzed and the descriptors that are significant were chosen. In order to develop the finest model equation for toxicity prediction of ionic liquids, the selected descriptors that are significant were used. The validation of model equation was performed with the Log[EC50] data from the literature and the final model equation was developed. A bigger range of ionic liquids which nearly 108 of ionic liquids can be predicted from this model equation.

  9. Task-specific thioglycolate ionic liquids for heavy metal extraction: Synthesis, extraction efficacies and recycling properties

    Energy Technology Data Exchange (ETDEWEB)

    Platzer, Sonja [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, 1090 Vienna (Austria); Kar, Mega [School of Chemistry, Monash University, Clayton, Victoria 3800 (Australia); Leyma, Raphlin; Chib, Sonia; Roller, Alexander [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, 1090 Vienna (Austria); Jirsa, Franz [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, 1090 Vienna (Austria); Department of Zoology, University of Johannesburg, PO Box 524, Auckland Park, 2006 Johannesburg (South Africa); Krachler, Regina [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, 1090 Vienna (Austria); MacFarlane, Douglas R. [School of Chemistry, Monash University, Clayton, Victoria 3800 (Australia); Kandioller, Wolfgang, E-mail: wolfgang.kandioller@univie.ac.at [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, 1090 Vienna (Austria); Keppler, Bernhard K. [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, 1090 Vienna (Austria)

    2017-02-15

    Highlights: • Thioglycolate-based ionic liquids have been synthesized and their physicochemical properties have been examined. • The developed ionic liquids can efficiently remove Cu(II) and Cd(II). • Loaded ionic liquids can be recycled by application of different stripping protocols. - Abstract: Eight novel task-specific ionic liquids (TSILs) based on the thioglycolate anion designed for heavy metal extraction have been prepared and characterized by {sup 1}H and {sup 13}C NMR, UV-Vis, infrared, ESI-MS, conductivity, viscosity, density and thermal properties. Evaluation of their time-resolved extraction abilities towards cadmium(II) and copper(II) in aqueous solutions have been investigated where distribution ratios up to 1200 were observed. For elucidation of the IL extraction mode, crystals were grown where Cd(II) was converted with an excess of S-butyl thioglycolate. It was found by X-ray diffraction analysis that cadmium is coordinated by five oxygen and one sulfur donor atoms provided by two thioglycolate molecules and one water molecule. Leaching behavior of the hydrophobic ionic liquids into aqueous systems was studied by TOC (total dissolved organic carbon) measurements. Additionally, the immobilization on polypropylene was elucidated and revealed slower metal extraction rates and similar leaching behavior. Finally, recovery processes for cadmium and copper after extraction were performed and recyclability was successfully proven for both metals.

  10. Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization.

    Science.gov (United States)

    Reddy, Th Dhileep N; Mallik, Bhabani S

    2017-04-19

    This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations. The structural features of these ILs were characterised by calculating the site-site radial distribution functions, g(r), spatial distribution functions and structure factors. The structural properties demonstrate that ILs show greater interaction between cations and anions when alkyl chain length increases on the cation or anion. In all ILs, spatial distribution functions show that the anion is close to the acidic hydrogen atoms of the ammonium cation. We determined the role of alkyl group functionalization of the charged entities, cations and anions, in the dynamical behavior and the transport coefficients of this family of ionic liquids. The dynamics of ILs are described by studying the mean square displacement (MSD) of the centres of mass of the ions, diffusion coefficients, ionic conductivities and hydrogen bonds as well as residence dynamics. The diffusion coefficients and ionic conductivity decrease with an increase in the size of the cation or anion. The effect of alkyl chain length on ionic conductivity calculated in this article is consistent with the findings of other experimental studies. Hydrogen bond lifetimes and residence times along with structure factors were also calculated, and are related to alkyl chain length.

  11. Point defects and atomic transport in crystals

    International Nuclear Information System (INIS)

    Lidiard, A.B.

    1981-02-01

    There are two principle aspects to the theory of atomic transport in crystals as caused by the action of point defects, namely (1) the calculation of relevant properties of the point defects (energies and other thermodynamic characteristics of the different possible defects, activation energies and other mobility parameters) and (2) the statistical mechanics of assemblies of defects, both equilibrium and non-equilibrium assemblies. In the five lectures given here both these aspects are touched on. The first two lectures are concerned with the calculation of relevant point defect properties, particularly in ionic crystals. The first lecture is more general, the second is concerned particularly with some recent calculations of the free volumes of formation of defects in various ionic solids; these solve a rather long-standing problem in this area. The remaining three lectures are concerned with the kinetic theory of defects mainly in relaxation, drift and diffusion situations

  12. Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.

    Science.gov (United States)

    del Olmo, Lourdes; Morera-Boado, Cercis; López, Rafael; García de la Vega, José M

    2014-06-01

    An analysis of the electron density of different conformers of the 1-butyl-3-methylimidazolium chloride (bmimCl) ionic liquid by using DFT through the BVP86 density functional has been obtained within the framework of Bader's atom in molecules (AIM), localized orbital locator (LOL), natural bond orbital (NBO), and deformed atoms in molecules (DAM). We also present an analysis of the reduced density gradients that deliver the non-covalent interaction regions and allow to understand the nature of intermolecular interactions. The most polar conformer can be characterized as ionic by AIM, LOL, and DAM methods while the most stable and the least polar shows shared-type interactions. The NBO method allows to comprehend what causes the stabilization of the most stable conformer based on analysis of the second-order perturbative energy and the charge transferred among the natural orbitals involved in the interaction.

  13. Glass Transitions and Low-Frequency Dynamics of Room-Temperature Ionic Liquids

    International Nuclear Information System (INIS)

    Yamamuro, O.; Inamura, Y.; Hayashi, S.; Hamaguchi, H.

    2006-01-01

    We have measured the heat capacity and neutrion quasi- and inelastic scattering spectra of some salts of 1-butyl-3-methylimidazolium ion bmim+, which is a typical cation of room-temperature ionic liquids, and its derivatives. The heat capacity measurements revealed that the room-temperature ionic liquids have glass transitions as molecular liquids. The temperature dependence of configurational entropy demonstrated that the room-temperature ionic liquids are 'fragile liquids'. Both heat capacity and inelastic neutron scattering data revealed that the glassy phases exhibit large low-energy excitations usually called 'boson peak'. The quasielastic neutron scattering data showed that so-called 'fast process' appears around Tg as in molecular and polymer glasses. The temperature dependence of the self-diffusion coefficient derived from the neutron scattering data indicated that the orientation of bmim+ ions and/or butyl-groups of bmim+ ions is highly disordered and very flexible in an ionic liquid phase

  14. A New Class of Solvents for TRU Dissolution and Separation: Ionic Liquids. Project No. 81891

    International Nuclear Information System (INIS)

    Rogers, Robin D.

    2004-01-01

    Through the current EMSP funding, solvent extraction technologies based on liquid-liquid partitioning of TRU to an Ionic Liquid phase containing conventional complexants has been shown to be viable. The growing understanding of the role that the different components of an ionic liquid can have on the partitioning mechanism, and on the nature of the subsequent dissolved species indicates strongly that ionic liquids are not necessarily direct replacements for volatile or otherwise hazardous organic solvents. Separations and partitioning can be exceptionally complex with competing solvent extraction, cation, anion and sacrificial ion exchange mechanisms are all important, depending on the selection of components for formation of the ionic liquid phase, and that control of these competing mechanisms can be utilized to provide new, alternative separations schemes

  15. Anomalous frequency-dependent ionic conductivity of lesion-laden human-brain tissue

    Science.gov (United States)

    Emin, David; Akhtari, Massoud; Fallah, Aria; Vinters, Harry V.; Mathern, Gary W.

    2017-10-01

    We study the effect of lesions on our four-electrode measurements of the ionic conductivity of (˜1 cm3) samples of human brain excised from patients undergoing pediatric epilepsy surgery. For most (˜94%) samples, the low-frequency ionic conductivity rises upon increasing the applied frequency. We attributed this behavior to the long-range (˜0.4 mm) diffusion of solvated sodium cations before encountering intrinsic impenetrable blockages such as cell membranes, blood vessels, and cell walls. By contrast, the low-frequency ionic conductivity of some (˜6%) brain-tissue samples falls with increasing applied frequency. We attribute this unusual frequency-dependence to the electric-field induced liberation of sodium cations from traps introduced by the unusually severe pathology observed in samples from these patients. Thus, the anomalous frequency-dependence of the ionic conductivity indicates trap-producing brain lesions.

  16. CADDIS Volume 2. Sources, Stressors and Responses: Ionic Strength - Simple Conceptual Diagram

    Science.gov (United States)

    Introduction to the ionic strength module, when to list ionic strength as a candidate cause, ways to measure ionic strength, simple and detailed conceptual diagrams for ionic strength, ionic strength module references and literature reviews.

  17. CADDIS Volume 2. Sources, Stressors and Responses: Ionic Strength - Detailed Conceptual Diagram

    Science.gov (United States)

    Introduction to the ionic strength module, when to list ionic strength as a candidate cause, ways to measure ionic strength, simple and detailed conceptual diagrams for ionic strength, ionic strength module references and literature reviews.

  18. Mutagenic effects induced by accumulating rare earths nuclides with different ionic radius in fission fragments

    International Nuclear Information System (INIS)

    Zhu Shoupeng; Wang Liuyi; Cao Genfa; Sun Baofu

    1991-05-01

    The purpose of the present study was to ascertain the correlation between the different ionic radius of rare earths nuclides such as 170 Tm, 152 Eu, 147 Pm and its accumulation peculiarity as well as induction of mutagenic effect on bone marrow cells. The study showed that the accumulation peculiarity of rare earths nuclides will vary with the ionic radius. The results indicated that large ionic radius of 147 Pm was selectively localized in liver in early stage, while small ionic radius of 170 Tm and 152 Eu were deposited in bone predominantly. There was a positive relationship between the incidence of chromosome aberration rates and the absorption dose in skeleton by 170 Tm, 152 Eu, or 147 Pm. Studies indicated that the chromosome aberration rates were elevated when the absorption dose in skeleton was increased. Among the type of chromosome aberrations induced by rare earths nuclides with different ionic radius, chromatid breakage was predominant, accompanied with a few chromosome breakage and translocation. At the same time mitosis index of metaphase cells was depressed. Internal contamination of 170 Tm, 152 Eu, or 147 Pm can be induced by some aberrations in one cell. This phenomenon might be due in part to nonuniform irradiation of bone marrow cell with local deposition of these rare earths nuclides with different ionic radius

  19. Diffusion, electrical mobility and ionic interactions in molten Salts

    International Nuclear Information System (INIS)

    Lantelme, F.

    1965-05-01

    The diffusion and the electrical migration of ions in the molten alkali nitrates LiNO 3 , NaNO 3 and KNO 3 and in their mixtures have been examined using stable or radio-active isotope indicators. This experimental works shows that there are large differences in the diffusion coefficients and the electric mobilities when they are compared using the Nernst-Einstein formula. An interpretive model has been put forward which shows the role played by poly-ionic displacements: in a salt AC the particles moving are not only the free ions A - and C + but also the groups [A n C m ] (m-n)+ ... These results confirm the importance of electrostatic attraction and of the polarizability of the ions. This mechanisms, furthermore, explains the inversions of electrical mobilities often observed in liquid ionic media. (author) [fr

  20. Maillard reaction products from chitosan-xylan ionic liquid solution.

    Science.gov (United States)

    Luo, Yuqiong; Ling, Yunzhi; Wang, Xiaoying; Han, Yang; Zeng, Xianjie; Sun, Runcang

    2013-10-15

    A facile method is reported to prepare Maillard reaction products (MRPs) from chitosan and xylan in co-solvent ionic liquid. UV absorbance and fluorescence changes were regarded as indicators of the occurrence of Maillard reaction. FT-IR, NMR, XRD and TG were used to investigate the structure of chitosan-xylan conjugate. The results revealed that when chitosan reacted with xylan in ionic liquid, the hydrogen bonds in chitosan were destroyed, the facts resulted in the formation of chitosan-xylan MRPs. Moreover, when the mass ratio of chitosan to xylan was 1:1, the Maillard reaction proceeded easily. In addition, relatively high antioxidant property was also noted for the chitosan-xylan conjugate with mass ratio 1:1. So the obtained chitosan-xylan MRP is a promising antioxidant agent for food industry. Copyright © 2013 Elsevier Ltd. All rights reserved.

  1. Infrared spectroscopy of ionic clusters

    International Nuclear Information System (INIS)

    Price, J.M.

    1990-11-01

    This thesis describes new experiments wherein the infrared vibrational predissociation spectra of a number of mass-selected ionic cluster systems have been obtained and analyzed in the 2600 to 4000 cm -1 region. The species studied include: the hydrated hydronium ions, H 3 O + (H 2 O) 3 -10 , ammoniated ammonium ions, NH 4 + (NH 3 ) 1 -10 and cluster ions involving both water and ammonia around an ammonium ion core, (mixed clusters) NH 4 + (NH 3 ) n (H 2 O) m (n+m=4). In each case, the spectra reveal well resolved structures that can be assigned to transitions arising from the vibrational motions of both the ion core of the clusters and the surrounding neutral solvent molecules. 154 refs., 19 figs., 8 tabs

  2. Infrared spectroscopy of ionic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Price, J.M. (California Univ., Berkeley, CA (USA). Dept. of Chemistry Lawrence Berkeley Lab., CA (USA))

    1990-11-01

    This thesis describes new experiments wherein the infrared vibrational predissociation spectra of a number of mass-selected ionic cluster systems have been obtained and analyzed in the 2600 to 4000 cm{sup {minus}1} region. The species studied include: the hydrated hydronium ions, H{sub 3}O{sup +} (H{sub 2}O){sub 3 {minus}10}, ammoniated ammonium ions, NH{sub 4}{sup +}(NH{sub 3}){sub 1 {minus}10} and cluster ions involving both water and ammonia around an ammonium ion core, (mixed clusters) NH{sub 4}{sup +}(NH{sub 3}){sub n}(H{sub 2}O){sub m} (n+m=4). In each case, the spectra reveal well resolved structures that can be assigned to transitions arising from the vibrational motions of both the ion core of the clusters and the surrounding neutral solvent molecules. 154 refs., 19 figs., 8 tabs.

  3. Atomic structures of Cd Te and Cd Se (110) surfaces

    International Nuclear Information System (INIS)

    Watari, K.; Ferraz, A.C.

    1996-01-01

    Results are reported based on the self-consistent density-functional theory, within the local-density approximation using ab-initio pseudopotentials of clean Cd Te and Cd Se (110) surfaces. We analyzed the trends for the equilibrium atomic structures, and the variations of the bond angles at the II-VI (110). The calculations are sensitive to the ionicity of the materials and the results are in agreement with the arguments which predict that the relaxed zinc-blend (110) surfaces should depend on ionicity. (author). 17 refs., 1 figs., 3 tabs

  4. Behavior of ionic species in biomolecular reactions

    International Nuclear Information System (INIS)

    Seki, Hiroyuki

    1974-01-01

    Studies were made on short-lived intermediates such as neutral radicals, activated molecules, and radical ions, which appear and disappear accompanying various reactions in living organisms, especially on the behavior of the ionic species of chlorophyl a (Chl. a) and on the reductive cutting of the cobalt-carbon linkage in Vitamin B 12 and coenzyme-type B 12 . A rigid body of MTHF at 77 0 K, containing 3 mM Chl. a, was irradiated with γ ray, and captured electrons which did not react were bleached with near-infrared light. Thus a spectrum of Chl. a - was obtained. The ESR spectrum of Chl. a - was also obtained. Examination of these spectra indicated that not only Chl. a + but also Chl. a - were formed in the course of photochemical synthesis. A methanol rigid body at 77 0 K containing 10 mM VB 12 was irradiated with γ ray, then captured electrons which did not react were bleached. Thus an electron spectrum and an ESR spectrum were obtained. Examination of these spectra indicated that the Co-C linkage was cut off even in a rigid body at 77 0 K when B 12 coenzyme was reduced by electron capture and Bsub(12s) and 5'-deoxyadenosyl radical were formed. (Fukutomi, T.)

  5. Towards Molecular Dynamics Simulations of Chiral Room-Temperature Ionic Liquids

    Czech Academy of Sciences Publication Activity Database

    Lísal, Martin; Chval, Z.; Storch, Jan; Izák, Pavel

    2014-01-01

    Roč. 189, SI (2014), s. 85-94 ISSN 0167-7322 R&D Projects: GA ČR(CZ) GAP106/12/0569; GA MŠk LH12020 Institutional support: RVO:67985858 Keywords : chiral room-temperature ionic liquid * molecular dynamics simulation * non-polarizable fully flexible all-atom force field Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 2.515, year: 2014

  6. Thermionic detection of the ionic fragments of continiuum-state pair absorption systems

    International Nuclear Information System (INIS)

    Hotop, R.; Niemax, K.; Richter, J.; Weber, K.H.

    1981-01-01

    Using a thermionic diode we have detected the ionic fragments formed by associative ionization and dissociation after continuum-state pair absorption processes in Cs-Cs and Cs-K systems. Assuming an ionization probability of unity of the excited species and calibrating the pair absorption bands by taking into account the known photoionization cross section of the atoms we found excellent agreement with data from classical absorption measurements. (orig.)

  7. A computer program for external modes in complex ionic crystals (the rigid molecular-ion model)

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1978-01-01

    A computer program DISPR has been developed to calculate the external mode phonon dispersion relation in the harmonic approximation for complex ionic crystals using the rigid molecular ion model. A description of the program, the flow diagram and the required input information are given. A sample calculation for α-KNO 3 is presented. The program can handle any type of crystal lattice with any number of atoms and molecules per unit cell with suitable changes in dimension statements. (M.G.B.)

  8. Recent development of ionic liquid membranes

    Directory of Open Access Journals (Sweden)

    Junfeng Wang

    2016-04-01

    Full Text Available The interest in ionic liquids (IL is motivated by its unique properties, such as negligible vapor pressure, thermal stability, wide electrochemical stability window, and tunability of properties. ILs have been highlighted as solvents for liquid–liquid extraction and liquid membrane separation. To further expand its application in separation field, the ionic liquid membranes (ILMs and its separation technology have been proposed and developed rapidly. This paper is to give a comprehensive overview on the recent applications of ILMs for the separation of various compounds, including organic compounds, mixed gases, and metal ions. Firstly, ILMs was classified into supported ionic liquid membranes (SILMs and quasi-solidified ionic liquid membranes (QSILMs according to the immobilization method of ILs. Then, preparation methods of ILMs, membrane stability as well as applications of ILMs in the separation of various mixtures were reviewed. Followed this, transport mechanisms of gaseous mixtures and organic compounds were elucidated in order to better understand the separation process of ILMs. This tutorial review intends to not only offer an overview on the development of ILMs but also provide a guide for ILMs preparations and applications. Keywords: Ionic liquid membrane, Supported ionic liquid membrane, Qusai-solidified ionic liquid membrane, Stability, Application

  9. Empirical Productivity Indices and Indicators

    NARCIS (Netherlands)

    B.M. Balk (Bert)

    2016-01-01

    textabstractThe empirical measurement of productivity change (or difference) by means of indices and indicators starts with the ex post profit/loss accounts of a production unit. Key concepts are profit, leading to indicators, and profitability, leading to indices. The main task for the productivity

  10. 3+ and [Sb13Se16Br2] 5+ - Double and quadruple spiro cubanes from ionic liquids

    KAUST Repository

    Ahmed, Ejaz

    2014-01-08

    The reaction of antimony and selenium in the bromine-rich Lewis acidic ionic liquid [BMIm]Br·4.7AlBr3 (BMIm: 1-butyl-3- methylimidazolium) in the presence of a small amount of NbCl5 at 160 °C yielded dark-red crystals of [Sb7Se8Br 2][AlX4]3. For X = Cl0.15(1)Br 0.85(1), the compound is isostructural to [Sb7S 8Br2][AlCl4]3 [P212 121, a = 12.5132(5) Å, b = 17.7394(6) Å, c = 18.3013(6) Å]. For a higher chlorine content, X = Cl 0.58(1)Br0.42(1), a slightly disordered variant with a bisected unit cell is found [P21212, a = 12.3757(3) Å, b = 17.4116(5) Å, c = 9.0420(2) Å]. The [Sb 7Se8Br2]3+ heteropolycation (C 2 symmetry) is a spiro double-cubane with an antimony atom on the shared corner. From this distorted octahedrally coordinated central atom, tricoordinate selenium and antimony atoms alternate in the bonding sequence. The terminal antimony atoms each bind to a bromine atom. Quantum chemical calculations confirm polar covalent Sb-Se bonding within the cubes and indicate three-center, four-electron bonds for the six-coordinate spiro atoms. The calculated charge distribution reflects the electron-donor role of the antimony atoms. The use of a chlorine-rich ionic liquid resulted in the formation of triclinic [Sb13Se16Br2][AlX4] 5 with X = Cl0.80(1)Br0.20(1) [P$\\\\bar {1}$, a = 9.0842(5) Å, b = 19.607(1) Å, c = 21.511(1) Å, α = 64.116(6), β = 79.768(7), γ = 88.499(7)]. The cationic cluster [Sb13Se16Br2]5+ is a bromine-terminated spiro quadruple-cubane. This 31 atom concatenation of four cubes is assumed to be the largest known discrete main group polycation. A similar reaction in a chloride-free system yielded [Sb7Se 8Br2][Sb13Se16Br2] [AlBr4]8. In its monoclinic structure [P2/c, a = 27.214(5) Å, b = 9.383(2) Å, c = 22.917(4) Å, β = 101.68(1)], the two types of polycations alternate in layers along the a axis. In the series [Sb4+3nSe4+4nBr2](2+n)+, these cations are the members with n = 1 and 3. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGa

  11. Ionic interactions in biological and physical systems: a variational treatment.

    Science.gov (United States)

    Eisenberg, Bob

    2013-01-01

    Chemistry is about chemical reactions. Chemistry is about electrons changing their configurations as atoms and molecules react. Chemistry has for more than a century studied reactions as if they occurred in ideal conditions of infinitely dilute solutions. But most reactions occur in salt solutions that are not ideal. In those solutions everything (charged) interacts with everything else (charged) through the electric field, which is short and long range extending to the boundaries of the system. Mathematics has recently been developed to deal with interacting systems of this sort. The variational theory of complex fluids has spawned the theory of liquid crystals (or vice versa). In my view, ionic solutions should be viewed as complex fluids, particularly in the biological and engineering context. In both biology and electrochemistry ionic solutions are mixtures highly concentrated (to approximately 10 M) where they are most important, near electrodes, nucleic ids, proteins, active sites of enzymes, and ionic channels. Ca2+ is always involved in biological solutions because the concentration (really free energy per mole) of Ca2+ in a particular location is the signal that controls many biological functions. Such interacting systems are not simple fluids, and it is no wonder that analysis of interactions, such as the Hofmeister series, rooted in that tradition has not succeeded as one would hope. Here, we present a variational treatment of ard spheres in a frictional dielectric with the hope that such a treatment of an lectrolyte as a complex fluid will be productive. The theory automatically extends to spatially nonuniform boundary conditions and the nonequilibrium systems and flows they produce. The theory is unavoidably self-consistent since differential equations are derived (not assumed) from models of (Helmholtz free) nergy and dissipation of the electrolyte. The origin of the Hofmeister series is (in my view) an inverse problem that becomes well posed when

  12. Evaluations of imidazolium ionic liquids as novel skin permeation enhancers for drug transdermal delivery.

    Science.gov (United States)

    Zhang, Ding; Wang, Huai-Ji; Cui, Xiu-Ming; Wang, Cheng-Xiao

    2017-06-01

    In this work, imidazolium ionic liquids (imidazolium ILs) were employed as the novel chemical permeation enhancers (CPEs) and their performances and mechanisms of action were deeply investigated. Testosterone was used as a model drug to investigate the transdermal delivery enhancement of twenty imdidazolium ILs. The results suggested that the promotion activity connected to the structure and composition of the ILs. The quantitative structure-activity relationship (QSAR) model revealed a good linearity between the electronic properties of ILs and their enhancements. Furthermore, the transepidermal water loss (TEWL) and scanning laser confocal microscope (CLSM) examinations showed the strong improvement of ILs on skin barrier permeability, which were well correlated with the drug penetration profiles. The total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) and atomic force microscope (AFM) evaluations of skins indicated that the ILs can disrupt the regular and compact arrangements of the corneocytes, change the surface properties of stratum corneum, and make the skin structure more permeable. Our work demonstrated the significant skin permeation promotion profiles of the imidazolium ILs, which are of great potential in transdermal drug delivery systems.

  13. Spectroscopic Investigation of Composite Polymeric and Monocrystalline Systems with Ionic Conductivity

    Directory of Open Access Journals (Sweden)

    Darya V. Radziuk

    2011-03-01

    Full Text Available The conductivity mechanism is studied in the LiCF3SO3-doped polyethylene oxide by monitoring the vibrations of sulfate groups and mobility of Li+ ion along the polymeric chain at different EO/Li molar ratios in the temperature range from 16 to 90 °С. At the high EO/Li ratio (i.e., 30, the intensity of bands increases and a triplet appears at 1,045 cm−1, indicating the presence of free anions, ionic pairs and aggregates. The existence of free ions in the polymeric electrolyte is also proven by the red shift of bands in Raman spectra and a band shift to the low frequency Infra-red region at 65 < T < 355 °С. Based on quantum mechanical modeling, (method MNDO/d, the energies (minimum and maximum correspond to the most probable and stable positions of Li+ along the polymeric chain. At room temperature, Li+ ion overcomes the intermediate state (minimum energy through non-operating transitions (maximum energy due to permanent intrapolymeric rotations (rotation of C, H and O atoms around each other. In solid electrolyte (Li2SO4 the mobility of Li+ ions increases in the temperature range from 20 to 227 °С, yielding higher conductivity. The results of the present work can be practically applied to a wide range of compact electronic devices, which are based on polymeric or solid electrolytes.

  14. Electrochemical Polishing Applications and EIS of a Vitamin B4-Based Ionic Liquid

    International Nuclear Information System (INIS)

    Wixtrom, Alex I.; Buhler, Jessica E.; Reece, Charles E.; Abdel-Fattah, Tarek M.

    2013-01-01

    Modern particle accelerators require minimal interior surface roughness for Niobium superconducting radio frequency (SRF) cavities. Polishing of the Nb is currently achieved via electrochemical polishing with concentrated mixtures of sulfuric and hydrofluoric acids. This acid-based approach is effective at reducing the surface roughness to acceptable levels for SRF use, but due to acid-related hazards and extra costs (including safe disposal of used polishing solutions), an acid-free method would be preferable. This study focuses on an alternative electrochemical polishing method for Nb, using a novel ionic liquid solution containing choline chloride, also known as Vitamin B 4 (VB 4 ). Potentiostatic electrochemical impedance spectroscopy (EIS) was also performed on the VB4-based system. Nb polished using the VB4-based method was found to have a final surface roughness comparable to that achieved via the acid-based method, as assessed by atomic force microscopy (AFM). These findings indicate that acid-free VB 4 -based electrochemical polishing of Nb represents a promising replacement for acid-based methods of SRF cavity preparation

  15. Key Developments in Ionic Liquid Crystals

    OpenAIRE

    Fernandez, A.A.; Kouwer, P.H.J.

    2016-01-01

    Ionic liquid crystals are materials that combine the classes of liquid crystals and ionic liquids. The first one is based on the multi-billion-dollar flat panel display industry, whilst the latter quickly developed in the past decades into a family of highly-tunable non-volatile solvents. The combination yields materials with a unique set of properties, but also with many challenges ahead. In this review, we provide an overview of the key concepts in ionic liquid crystals, particularly from a...

  16. Ionic conductivity and complexation in liquid dielectrics

    International Nuclear Information System (INIS)

    Zhakin, Anatolii I

    2003-01-01

    Electronic and ionic conductivity in nonpolar liquids is reviewed. Theoretical results on ionic complexation (formation of ion pairs and triplets, dipole-dipole chains, ion-dipole clusters) in liquid dielectrics in an intense external electric field are considered, and the relation between the complexation process and ionic conductivity is discussed. Experimental results supporting the possibility of complexation are presented and compared with theoretical calculations. Onsager's theory about the effect of an intense external electric field on ion-pair dissociation is corrected for the finite size of ions. (reviews of topical problems)

  17. Nanoarchitecture Control Enabled by Ionic Liquids

    Science.gov (United States)

    Murdoch, Heather A.; Limmer, Krista R.; Labukas, Joseph P.

    2017-04-01

    Ionic liquids have many advantages over traditional aqueous electrosynthesis for fabrication of functional nanoarchitectures, including enabling the integration of nanoparticles into traditional coatings, superhydrophobicity, nanofoams, and other hierarchical structures. Shape and size control through ionic liquid selection and processing conditions can synthesize nanoparticles and nanoarchitectures without the use of capping agents, surfactants, or templates that are often deleterious to the functionality of the resultant system. Here we give a brief overview of some recent and interesting applications of ionic liquids to the synthesis of nanoparticles and nanoarchitectures.

  18. Atomic reactor thermal engineering

    International Nuclear Information System (INIS)

    Kim, Gwang Ryong

    1983-02-01

    This book starts the introduction of atomic reactor thermal engineering including atomic reaction, chemical reaction, nuclear reaction neutron energy and soon. It explains heat transfer, heat production in the atomic reactor, heat transfer of fuel element in atomic reactor, heat transfer and flow of cooler, thermal design of atomic reactor, design of thermodynamics of atomic reactor and various. This deals with the basic knowledge of thermal engineering for atomic reactor.

  19. Atomic energy

    International Nuclear Information System (INIS)

    Ramanna, R.

    1978-01-01

    Development of nuclear science in India, particularly the research and development work at the Bhabha Atomic Research Centre (BARC), Bombay, is described. Among the wide range of materials developed for specific functions under rigorous conditions are nuclear pure grade uranium, zirconium and beryllium, and conventional materials like aluminium, carbon steel and stainless steels. Radioisotopes are produced and used for tracer studies in various fields. Various types of nuclear gauges and nuclear instruments are produced. Radiations have been used to develop new high yielding groundnut mutants with large kernals. The sterile male technique for pest control and radiosterilization technique to process potatoes, onions and marine foods for storage are ready for exploitation. Processes and equipment have been developed for production of electrolytic hydrogen, electrothermal phosphorus and desalinated water. Indigenously manufactured components and materials are now being used for the nuclear energy programme. Indian nuclear power programme strategy is to build heavy water reactors and to utilise their byproduct plutonium and depleted uranium to feed fast breeder reactors which will produce more fissile material than burnt. Finally a special mention has been made of the manpower development programme of the BARC. BARC has established a training school in 1957 giving advanced training in physics, chemistry and various branches of engineering and metallurgy

  20. Alkaline ionic liquids applied in supported ionic liquid catalyst for selective hydrogenation of citral to citronellal

    Directory of Open Access Journals (Sweden)

    Eero eSalminen

    2014-02-01

    Full Text Available The challenge in preparation of ionic liquids containing a strong alkaline anion is to identify a suitable cation which can tolerate the harsh conditions induced by the anion. In this study, a commercial quaternary ammonium compound (quat benzalkonium [ADBA] (alkyldimethylbenzylammonium was used as a cation in the synthesis of different alkaline ionic liquids. In fact, the precursor, benzalkonium chloride, is a mixture of alkyldimethylbenzylammonium chlorides of various alkyl chain lengths and is commonly used in the formulation of various antiseptic products. The prepared ionic liquids were utilized as Supported Ionic Liquid Catalysts (SILCAs. Typically, a SILCA contains metal nanoparticles, enzymes or metal complexes in an ionic liquid layer which is immobilized on a solid carrier material such as an active carbon cloth (ACC. The catalysts were applied in the selective hydrogenation of citral to citronellal which is an important perfumery chemical. Interestingly, 70 % molar yield towards citronellal was achieved over a catalyst containing the alkaline ionic liquid benzalkonium methoxide.

  1. Alkaline ionic liquids applied in supported ionic liquid catalyst for selective hydrogenation of citral to citronellal

    Science.gov (United States)

    Salminen, Eero; Virtanen, Pasi; Mikkola, Jyri-Pekka

    2014-01-01

    The challenge in preparation of ionic liquids containing a strong alkaline anion is to identify a suitable cation which can tolerate the harsh conditions induced by the anion. In this study, a commercial quaternary ammonium compound (quat) benzalkonium [ADBA] (alkyldimethylbenzylammonium) was used as a cation in the synthesis of different alkaline ionic liquids. In fact, the precursor, benzalkonium chloride, is a mixture of alkyldimethylbenzylammonium chlorides of various alkyl chain lengths and is commonly used in the formulation of various antiseptic products. The prepared ionic liquids were utilized as Supported Ionic Liquid Catalysts (SILCAs). Typically, a SILCA contains metal nanoparticles, enzymes, or metal complexes in an ionic liquid layer which is immobilized on a solid carrier material such as an active carbon cloth (ACC). The catalysts were applied in the selective hydrogenation of citral to citronellal which is an important perfumery chemical. Interestingly, 70% molar yield toward citronellal was achieved over a catalyst containing the alkaline ionic liquid benzalkonium methoxide. PMID:24790972

  2. Ionic conductivity of polymer gels deriving from alkali metal ionic liquids and negatively charged polyelectrolytes

    International Nuclear Information System (INIS)

    Ogihara, Wataru; Sun Jiazeng; Forsyth, Maria; MacFarlane, Douglas R.; Yoshizawa, Masahiro; Ohno, Hiroyuki

    2004-01-01

    We have prepared polymer gel electrolytes with alkali metal ionic liquids (AMILs) that inherently contain alkali metal ions. The AMIL consisted of sulfate anion, imidazolium cation, and alkali metal cation. AMILs were mixed directly with poly(3-sulfopropyl acrylate) lithium salt or poly(2-acrylamido-2-methylpropanesulfonic acid) lithium salt to form polymer gels. The ionic conductivity of these gels decreased with increasing polymer fraction, as in general ionic liquid/polymer mixed systems. At low polymer concentrations, these gels displayed excellent ionic conductivity of 10 -4 to 10 -3 S cm -1 at room temperature. Gelation was found to cause little change in the 7 Li diffusion coefficient of the ionic liquid, as measured by pulse-field-gradient NMR. These data strongly suggest that the lithium cation migrates in successive pathways provided by the ionic liquids

  3. Novel thiosalicylate-based ionic liquids for heavy metal extractions

    Energy Technology Data Exchange (ETDEWEB)

    Leyma, Raphlin; Platzer, Sonja [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, A-1090 Vienna (Austria); Jirsa, Franz [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, A-1090 Vienna (Austria); Department of Zoology, University of Johannesburg, PO Box 524, Auckland Park, 2006, Johannesburg (South Africa); Kandioller, Wolfgang, E-mail: wolfgang.kandioller@univie.ac.at [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, A-1090 Vienna (Austria); Krachler, Regina; Keppler, Bernhard K. [Institute of Inorganic Chemistry, Faculty of Chemistry, University of Vienna, Waehringer Str. 42, A-1090 Vienna (Austria)

    2016-08-15

    Highlights: • Six thiosalicylate-based ammonium and phosphonium ionic liquids (ILs) were newly synthesized. • ILs showed good extraction of cadmium, copper, and zinc. • Phosphonium ILs showed better extraction efficiencies than their ammonium counterparts. - Abstract: This study aims to develop novel ammonium and phosphonium ionic liquids (ILs) with thiosalicylate (TS) derivatives as anions and evaluate their extracting efficiencies towards heavy metals in aqueous solutions. Six ILs were synthesized, characterized, and investigated for their extracting efficacies for cadmium, copper, and zinc. Liquid-liquid extractions of Cu, Zn, or Cd with ILs after 1–24 h using model solutions (pH 7; 0.1 M CaCl{sub 2}) were assessed using flame atomic absorption spectroscopy (F-AAS). Phosphonium-based ILs trihexyltetradecylphosphonium 2-(propylthio)benzoate [P{sub 66614}][PTB] and 2-(benzylthio)benzoate [P{sub 66614}][BTB] showed best extraction efficiency for copper and cadmium, respectively and zinc was extracted to a high degree by [P{sub 66614}][BTB] exclusively.

  4. Chain formation of metal atoms

    DEFF Research Database (Denmark)

    Bahn, Sune Rastad; Jacobsen, Karsten Wedel

    2001-01-01

    The possibility of formation of single-atomic chains by manipulation of nanocontacts is studied for a selection of metals (Ni, Pd, Pt, Cu, Ag, Au). Molecular dynamics simulations show that the tendency for chain formation is strongest for Au and Pt. Density functional theory calculations indicate...... that the metals which form chains exhibit pronounced many-atom interactions with strong bonding in low coordinated systems....

  5. Synthesis of hetero ionic compounds using dialkylcarbonate quaternization

    Energy Technology Data Exchange (ETDEWEB)

    Friesen, Cody A.; Wolfe, Derek; Johnson, Paul Bryan

    2018-04-03

    Methods of preparing hetero ionic complexes, and ionic liquids from bisulfate salts of heteroatomic compounds using dialkylcarbonates as a primary quaternizing reactant are disclosed. Also disclosed are methods of making electrochemical cells comprising the ionic liquids, and an electrochemical cell comprising an alkaline electrolyte and a hetero ionic complex additive.

  6. Ionic liquids, tuneable solvents for intensifying reactions and separations

    NARCIS (Netherlands)

    Meindersma, G.W.; Kuipers, N.J.M.; Haan, de A.B.

    2007-01-01

    An Ionic Liquid (IL), or a Room Temperature Ionic Liquid (RTIL), is commonly defined as a liquid entirely composed of ions, which is a fluid below 100 °C. Due to the fact that an ionic liquid is a salt, it has a negligible vapour pressure. Therefore, ionic liquids are not volatile at ambient process

  7. Bremsstrahlung in atom-atom collisions

    International Nuclear Information System (INIS)

    Amus'ya, M.Y.; Kuchiev, M.Y.; Solov'ev, A.V.

    1985-01-01

    It is shown that in the collision of a fast atom with a target atom when the frequencies are on the order of the potentials or higher, there arises bremsstrahlung comparable in intensity with the bremsstrahlung emitted by an electron with the same velocity in the field of the target atom. The mechanism by which bremsstrahlung is produced in atom-atom collisions is elucidated. Results of specific calculations of the bremsstrahlung spectra are given for α particles and helium atoms colliding with xenon

  8. Determination of sulfonamides in butter samples by ionic liquid magnetic bar liquid-phase microextraction high-performance liquid chromatography.

    Science.gov (United States)

    Wu, Lijie; Song, Ying; Hu, Mingzhu; Xu, Xu; Zhang, Hanqi; Yu, Aimin; Ma, Qiang; Wang, Ziming

    2015-01-01

    A novel, simple, and environmentally friendly pretreatment method, ionic liquid magnetic bar liquid-phase microextraction, was developed for the determination of sulfonamides in butter samples by high-performance liquid chromatography. The ionic liquid magnetic bar was prepared by inserting a stainless steel wire into the hollow of a hollow fiber and immobilizing ionic liquid in the micropores of the hollow fiber. In the extraction process, the ionic liquid magnetic bars were used to stir the mixture of sample and extraction solvent and enrich the sulfonamides in the mixture. After extraction, the analyte-adsorbed ionic liquid magnetic bars were readily isolated with a magnet from the extraction system. It is notable that the present method was environmentally friendly since water and only several microliters of ionic liquid were used in the whole extraction process. Several parameters affecting the extraction efficiency were investigated and optimized, including the type of ionic liquid, sample-to-extraction solvent ratio, the number of ionic liquid magnetic bars, extraction temperature, extraction time, salt concentration, stirring speed, pH of the extraction solvent, and desorption conditions. The recoveries were in the range of 73.25-103.85 % and the relative standard deviations were lower than 6.84 %. The experiment results indicated that the present method was effective for the extraction of sulfonamides in high-fat content samples.

  9. Characteristics of large scale ionic source for JT-60

    Energy Technology Data Exchange (ETDEWEB)

    Fujiwara, Yukio; Honda, Atsushi; Inoue, Takashi [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment] [and others

    1997-02-01

    The Neutral Beam Injection (NBI) apparatus is expected for important role sharing apparatus to realize the plasma electric current drive and the plasma control in not only temperature upgrading of the plasma but also Tokamak nuclear fusion reactor for the next generation such as JT-60, ITER and so forth. Japan Atomic Energy Research Institute has developed the ionic source with high energy and large electric current for about 10 years. Some arrangement tests of the large negative ion source for JT-60 No. 1 were executed from June to October, 1995. As a series of arrangement tests, 400 KeV and 13.5 A of deuterium negative ion beam was successfully accelerated for 0.12 sec. under 0.22 Pa of low gas pressure. And, it was elucidated that electron electric current could be controlled efficiently even in deuterium negative ion beam. Here is described on the testing results in details. (G.K.)

  10. Empirical Modeling of ICMEs Using ACE/SWICS Ionic Distributions

    Science.gov (United States)

    Rivera, Y.; Landi, E.; Lepri, S. T.; Gilbert, J. A.

    2017-12-01

    Coronal Mass Ejections (CMEs) are some of the largest, most energetic events in the solar system releasing an immense amount of plasma and magnetic field into the Heliosphere. The Earth-bound plasma plays a large role in space weather, causing geomagnetic storms that can damage space and ground based instrumentation. As a CME is released, the plasma experiences heating, expansion and acceleration; however, the physical mechanism supplying the heating as it lifts out of the corona still remains uncertain. From previous work we know the ionic composition of solar ejecta undergoes a gradual transition to a state where ionization and recombination processes become ineffective rendering the ionic composition static along its trajectory. This property makes them a good indicator of thermal conditions in the corona, where the CME plasma likely receives most of its heating. We model this so-called `freeze-in' process in Earth-directed CMEs using an ionization code to empirically determine the electron temperature, density and bulk velocity. `Frozen-in' ions from an ensemble of independently modeled plasmas within the CME are added together to fit the full range of observational ionic abundances collected by ACE/SWICS during ICME events. The models derived using this method are used to estimate the CME energy budget to determine a heating rate used to compare with a variety of heating mechanisms that can sustain the required heating with a compatible timescale.

  11. Extractive behavior of U(VI) in the paraffin soluble ionic liquid

    International Nuclear Information System (INIS)

    Rama, R.; Kumaresan, R.; Venkatesan, K.A.; Antony, M.P.; Vasudeva Rao, P.R.

    2013-01-01

    An Aliquat-336 based ionic liquid namely, tri-n-octylmethylammonium bis(2-ethylhexyl)phosphate ((A3636) + (DEHP) - ) was prepared and studied for the extraction of U(VI) from nitric acid medium. Since the ionic liquid, (A336) + (DEHP) - , was miscible in n-dodecane (n-DD), the extraction of U(VI) in the solution of tri-n-butylphosphate (TBP) in n-DD, was investigated in the presence of small concentrations of ionic liquid. The distribution ratio of U(VI) in 0.3 M (A336) + (DEHP) - /n-DD decreased with increase in the concentration of nitric acid. The effect of concentration of TBP, ionic liquid nitric acid and nitrate ion on the extraction of U(VI) in ionic liquid medium was studied. The mechanistic aspect of extraction was investigated by the slope analysis of the extraction data. The studies indicated the feasibility of modifying the extractive properties of U(VI) in TBP/n-DD using ionic liquid. (author)

  12. Laser-induced microscopic phase-transition on an ionic liquid

    International Nuclear Information System (INIS)

    Iguchi, Natsuki; Datta, Alokmay; Yoshikawa, Kenichi; Ma Yue

    2009-01-01

    Nematic-isotropic transition is induced in a 5 μm 'droplet' within an oriented bulk of a mixture of a liquid crystalline material with a room-temperature ionic liquid, by a laser working at 532 nm with an output power of 200 mW and a beam diameter of 1 μm. No microscopic phase transition is observed either in absence of the ionic liquid or at the other wavelength of 1064 nm, available to the Nd-YAG laser. This indicates the essential role on a resonant transfer of energy to the ionic liquid from the laser radiation, which is subsequently transferred to the liquid crystal. Spectroscopy of the pure liquid crystal and ionic liquid samples confirms this concept. Spatio-temporal image of the droplet growth shows, however, that the phase transition remains confined within the microscopic domain for the first 50 s, and then spreads out rapidly. Since resonant, quantum transitions between molecular levels takes place in less than microseconds, the about seven orders of magnitude slowing down of energy transfer observed here suggests unique hierarchical dynamics including the coupling between the intra-molecular motions in the ionic liquid and the inter-molecular forces between ionic liquid and liquid crystal.

  13. Strong Stretching of Poly(ethylene glycol) Brushes Mediated by Ionic Liquid Solvation.

    Science.gov (United States)

    Han, Mengwei; Espinosa-Marzal, Rosa M

    2017-09-07

    We have measured forces between mica surfaces coated with a poly(ethylene glycol) (PEG) brush solvated by a vacuum-dry ionic liquid, 1-ethyl-3-methyl imidazolium bis(trifluoromethylsulfonyl)imide, with a surface forces apparatus. At high grafting density, the solvation mediated by the ionic liquid causes the brush to stretch twice as much as in water. Modeling of the steric repulsion indicates that PEG behaves as a polyelectrolyte; the hydrogen bonding between ethylene glycol and the imidazolium cation seems to effectively charge the polymer brush, which justifies the strong stretching. Importantly, under strong polymer compression, solvation layers are squeezed out at a higher rate than for the neat ionic liquid. We propose that the thermal fluctuations of the PEG chains, larger in the brush than in the mushroom configuration, maintain the fluidity of the ionic liquid under strong compression, in contrast to the solid-like squeezing-out behavior of the neat ionic liquid. This is the first experimental study of the behavior of a polymer brush solvated by an ionic liquid under nanoconfinement.

  14. Ionic strength-induced formation of smectite quasicrystals enhances nitroaromatic compound sorption.

    Science.gov (United States)

    Li, Hui; Pereira, Tanya R; Teppen, Brian J; Laird, David A; Johnston, Cliff T; Boyd, Stephen A

    2007-02-15

    Sorption of organic contaminants by soils is a determinant controlling their transport and fate in the environment. The influence of ionic strength on nitroaromatic compound sorption by K+- and Ca2+ -saturated smectite was examined. Sorption of 1,3-dinitrobenzene by K-smectite increased as KCl ionic strength increased from 0.01 to 0.30 M. In contrast, sorption by Ca-smectite at CaCl2 ionic strengths of 0.015 and 0.15 M remained essentially the same. The "salting-out" effect on the decrease of 1,3-dinitrobenzene aqueous solubility within this ionic strength range was smectite with increasing KCl ionic strength. X-ray diffraction patterns and light absorbance of K-clay suspensions indicated the aggregation of clay particles and the formation of quasicrystal structures as KCI ionic strength increased. Sorption enhancement is attributed to the formation of better-ordered K-clay quasicrystals with reduced interlayer distances rather than to the salting-out effect. Dehydration of 1,3-dinitrobenzene is apparently a significant driving force for sorption, and we show for the first time that sorption of small, planar, neutral organic molecules, namely, 1,3-dinitrobenzene, causes previously expanded clay interlayers to dehydrate and collapse in aqueous suspension.

  15. Thioimidazolium Ionic Liquids as Tunable Alkylating Agents.

    Science.gov (United States)

    Guterman, Ryan; Miao, Han; Antonietti, Markus

    2018-01-19

    Alkylating ionic liquids based on the thioimidazolium structure combine the conventional properties of ionic liquids, including low melting point and nonvolatility, with the alkylating function. Alkyl transfer occurs exclusively from the S-alkyl position, thus allowing for easy derivatization of the structure without compromising specificity. We apply this feature to tune the electrophilicty of the cation to profoundly affect the reactivity of these alkylating ionic liquids, with a caffeine-derived compound possessing the highest reactivity. Anion choice was found to affect reaction rates, with iodide anions assisting in the alkylation reaction through a "shuttling" process. The ability to tune the properties of the alkylating agent using the toolbox of ionic liquid chemistry highlights the modular nature of these compounds as a platform for alkylating agent design and integration in to future systems.

  16. Thermodynamic Analysis of Ionic Compounds: Synthetic Applications.

    Science.gov (United States)

    Yoder, Claude H.

    1986-01-01

    Shows how thermodynamic cycles can be used to understand trends in heats of formation and aqueous solubilities and, most importantly, how they may be used to choose synthetic routes to new ionic compounds. (JN)

  17. Functionalized dicationic ionic liquids: Green and efficient ...

    Indian Academy of Sciences (India)

    have the advantages of liquid and solid phase together.11. Task-specific ionic liquids ... more attention as alternative reaction media in green chemistry than conventional ..... The reaction mixture was divided into two. Figure 3. Reusability of ...

  18. ELECTROCATALYSIS OF HEMOGLOBIN IN IONIC LIQUID ...

    African Journals Online (AJOL)

    Preferred Customer

    thermal stability, relatively high ionic conductivity, negligible vapor pressure and wide ... through the opposite end of the tube to establish an electrical contact and the ... support to assembly the Hb molecules and form a biocompatible porous ...

  19. Ionic Liquid Epoxy Composite Cryotanks, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — The objective of this work is to determine the optimal process for manufacturing lightweight linerless cryogenic storage tanks using ionic liquid epoxy composite...

  20. Selective gas absorption by ionic liquids

    DEFF Research Database (Denmark)

    Shunmugavel, Saravanamurugan; Kegnæs, Søren; Due-Hansen, Johannes

    2010-01-01

    Reversible absorption performance for the flue gas components CO 2, NO and SO2 has been tested for several different ionic liquids (ILs) at different temperatures and flue gas compositions. Furthermore, different porous, high surface area carriers have been applied as supports for the ionic liquids...... to obtain Supported Ionic Liquid-Phase (SILP) absorber materials. The use of solid SILP absorbers with selected ILs were found to significantly improve the absorption capacity and sorption dynamics at low flue gas concentration, thus making the applicability of ILs viable in technical, continuous flow...... processes for flue gas cleaning. The results show that CO 2, NO and SO2 can be reversible and selective absorbed using different ILs and that Supported Ionic Liquid-Phase (SILP) absorbers are promising materials for industrial flue gas cleaning. Absorption/desorption dynamics can be tuned by temperatures...

  1. Polypyrrole for Artificial Muscles: Ionic Mechanisms

    DEFF Research Database (Denmark)

    Skaarup, Steen

    2006-01-01

    the matrix of a polymer electrode – thereby causing volume expansion which can be converted into work. Solvent molecules are able to penetrate the polymer too. A precise description of the nature of these ionic and solvent movements is therefore important for understanding and improving the performance....... This work examines the influence of solvent, ionic species and electrolyte concentration on the fundamental question about the ionic mechanism involved: Is the actuation process driven by anion motion, cation motion, or a mixture of the two? In addition: What is the extent of solvent motion? The discussion...... is centered on polypyrrole (PPy), which is the material most used and studied. The tetraethyl ammonium cation (TEA) is shown to be able to move in and out of PPy(DBS) polymer films, in contrast to expectations. There is a switching between ionic mechanisms during cycling in TEACl electrolyte....

  2. Modeling electrokinetics in ionic liquids: General

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chao [Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland WA USA; Bao, Jie [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland WA USA; Pan, Wenxiao [Department of Mechanical Engineering, University of Wisconsin-Madison, Madison WI USA; Sun, Xin [Physical and Computational Science Directorate, Pacific Northwest National Laboratory, Richland WA USA

    2017-04-07

    Using direct numerical simulations we provide a thorough study on the electrokinetics of ionic liquids. In particular, the modfied Poisson-Nernst-Planck (MPNP) equations are solved to capture the crowding and overscreening effects that are the characteristics of an ionic liquid. For modeling electrokinetic flows in an ionic liquid, the MPNP equations are coupled with the Navier-Stokes equations to study the coupling of ion transport, hydrodynamics, and electrostatic forces. Specifically, we consider the ion transport between two parallel plates, charging dynamics in a 2D straight-walled pore, electro-osmotic ow in a nano-channel, electroconvective instability on a plane ion-selective surface, and electroconvective ow on a curved ion-selective surface. We discuss how the crowding and overscreening effects and their interplay affect the electrokinetic behaviors of ionic liquids in these application problems.

  3. IMPROVED SYNTHESIS OF ROOM TEMPERATURE IONIC LIQUIDS

    Science.gov (United States)

    Room temperature ionic liquids (RTILs), molten salts comprised of N-alkylimidazolium cations and various anions, have received significant attention due to their commercial potential in a variety of chemical applications especially as substitutes for conventional volatile organic...

  4. Ionic liquid-nanoparticle hybrid electrolytes

    KAUST Repository

    Lu, Yingying; Moganty, Surya S.; Schaefer, Jennifer L.; Archer, Lynden A.

    2012-01-01

    We investigate physical and electrochemical properties of a family of organic-inorganic hybrid electrolytes based on the ionic liquid 1-methyl-3-propylimidazolium bis(trifluoromethanesulfone) imide covalently tethered to silica nanoparticles (SiO 2

  5. Ionic liquid-nanoparticle hybrid electrolytes

    KAUST Repository

    Lu, Yingying

    2012-01-01

    We investigate physical and electrochemical properties of a family of organic-inorganic hybrid electrolytes based on the ionic liquid 1-methyl-3-propylimidazolium bis(trifluoromethanesulfone) imide covalently tethered to silica nanoparticles (SiO 2-IL-TFSI). The ionic conductivity exhibits a pronounced maximum versus LiTFSI composition, and in mixtures containing 13.4 wt% LiTFSI, the room-temperature ionic conductivity is enhanced by over 3 orders of magnitude relative to either of the mixture components, without compromising lithium transference number. The SiO 2-IL-TFSI/LiTFSI hybrid electrolytes are thermally stable up to 400°C and exhibit tunable mechanical properties and attractive (4.25V) electrochemical stability in the presence of metallic lithium. We explain these observations in terms of ionic coupling between counterion species in the mobile and immobile (particle-tethered) phases of the electrolytes. © 2012 The Royal Society of Chemistry.

  6. Waste indicators

    Energy Technology Data Exchange (ETDEWEB)

    Dall, O.; Lassen, C.; Hansen, E. [Cowi A/S, Lyngby (Denmark)

    2003-07-01

    The Waste Indicator Project focuses on methods to evaluate the efficiency of waste management. The project proposes the use of three indicators for resource consumption, primary energy and landfill requirements, based on the life-cycle principles applied in the EDIP Project. Trial runs are made With the indicators on paper, glass packaging and aluminium, and two models are identified for mapping the Danish waste management, of which the least extensive focuses on real and potential savings. (au)

  7. Waste indicators

    International Nuclear Information System (INIS)

    Dall, O.; Lassen, C.; Hansen, E.

    2003-01-01

    The Waste Indicator Project focuses on methods to evaluate the efficiency of waste management. The project proposes the use of three indicators for resource consumption, primary energy and landfill requirements, based on the life-cycle principles applied in the EDIP Project. Trial runs are made With the indicators on paper, glass packaging and aluminium, and two models are identified for mapping the Danish waste management, of which the least extensive focuses on real and potential savings. (au)

  8. Quality indicators

    DEFF Research Database (Denmark)

    Hjorth-Andersen, Christian

    1991-01-01

    In recent literature it has been suggested that consumers need have no knowledge of product quality as a number of quality indicators (or signals) may be used as substitutes. Very little attention has been paid to the empirical verification of these studies. The present paper is devoted...... to the issue of how well these indicators perform, using market data provided by consumer magazines from 3 countries. The results strongly indicate that price is a poor quality indicator. The paper also presents some evidence which suggests that seller reputation and easily observable characteristics are also...

  9. Disinfection of Spacecraft Potable Water Systems by Passivation with Ionic Silver

    Science.gov (United States)

    Birmele, Michele N.; McCoy, LaShelle e.; Roberts, Michael S.

    2011-01-01

    Microbial growth is common on wetted surfaces in spacecraft environmental control and life support systems despite the use of chemical and physical disinfection methods. Advanced control technologies are needed to limit microorganisms and increase the reliability of life support systems required for long-duration human missions. Silver ions and compounds are widely used as antimicrobial agents for medical applications and continue to be used as a residual biocide in some spacecraft water systems. The National Aeronautics and Space Administration (NASA) has identified silver fluoride for use in the potable water system on the next generation spacecraft. Due to ionic interactions between silver fluoride in solution and wetted metallic surfaces, ionic silver is rapidly depleted from solution and loses its antimicrobial efficacy over time. This report describes research to prolong the antimicrobial efficacy of ionic silver by maintaining its solubility. Three types of metal coupons (lnconel 718, Stainless Steel 316, and Titanium 6AI-4V) used in spacecraft potable water systems were exposed to either a continuous flow of water amended with 0.4 mg/L ionic silver fluoride or to a static, pre-treatment passivation in 50 mg/L ionic silver fluoride with or without a surface oxidation pre-treatment. Coupons were then challenged in a high-shear, CDC bioreactor (BioSurface Technologies) by exposure to six bacteria previously isolated from spacecraft potable water systems. Continuous exposure to 0.4 mg/L ionic silver over the course of 24 hours during the flow phase resulted in a >7-log reduction. The residual effect of a 24-hour passivation treatment in 50 mg/L of ionic silver resulted in a >3-log reduction, whereas a two-week treatment resulted in a >4-log reduction. Results indicate that 0.4 mg/L ionic silver is an effective biocide against many bacteria and that a prepassivation of metal surfaces with silver can provide additional microbial control.

  10. Intrinsic electronic defects and multiple-atom processes in the oxidic semiconductor Ga2O3

    Science.gov (United States)

    Schmeißer, Dieter; Henkel, Karsten

    2018-04-01

    We report on the electronic structure of gallium oxide (Ga2O3) single crystals as studied by resonant photoelectron spectroscopy (resPES). We identify intrinsic electronic defects that are formed by mixed-atomic valence states. We differentiate three coexisting defect states that differ in their electronic correlation energy and their spatial localization lengths. Their relative abundance is described by a fractional ionicity with covalent and ionic bonding contributions. For Ga2O3, our analyses of the resPES data enable us to derive two main aspects: first, experimental access is given to determine the ionicity based on the original concepts of Pauling and Phillips. Second, we report on multi-atomic energy loss processes in the Ga2p core level and X-ray absorption data. The two experimental findings can be explained consistently in the same context of mixed-atomic valence states and intrinsic electronic defects.

  11. Minor Actinide Separations Using Ion Exchangers Or Ionic Liquids

    International Nuclear Information System (INIS)

    Hobbs, D.; Visser, A.; Bridges, N.

    2011-01-01

    This project seeks to determine if (1) inorganic-based ion exchange materials or (2) electrochemical methods in ionic liquids can be exploited to provide effective Am and Cm separations. Specifically, we seek to understand the fundamental structural and chemical factors responsible for the selectivity of inorganic-based ion-exchange materials for actinide and lanthanide ions. Furthermore, we seek to determine whether ionic liquids can serve as the electrolyte that would enable formation of higher oxidation states of Am and other actinides. Experiments indicated that pH, presence of complexants and Am oxidation state exhibit significant influence on the uptake of actinides and lanthanides by layered sodium titanate and hybrid zirconium and tin phosphonate ion exchangers. The affinity of the ion exchangers increased with increasing pH. Greater selectivity among Ln(III) ions with sodium titanate materials occurs at a pH close to the isoelectric potential of the ion exchanger. The addition of DTPA decreased uptake of Am and Ln, whereas the addition of TPEN generally increases uptake of Am and Ln ions by sodium titanate. Testing confirmed two different methods for producing Am(IV) by oxidation of Am(III) in ionic liquids (ILs). Experimental results suggest that the unique coordination environment of ionic liquids inhibits the direct electrochemical oxidation of Am(III). The non-coordinating environment increases the oxidation potential to a higher value, while making it difficult to remove the inner coordination of water. Both confirmed cases of Am(IV) were from the in-situ formation of strong chemical oxidizers.

  12. Study of thioglycosylation in ionic liquids

    Directory of Open Access Journals (Sweden)

    Ragauskas Arthur

    2006-06-01

    Full Text Available Abstract A novel, green chemistry, glycosylation strategy was developed based upon the use of ionic liquids. Research studies demonstrated that thiomethyl glycosides could readily be activated with methyl trifluoromethane sulfonate, using 1-butyl-3-methylimidazolium tetrafluoroborate as a solvent. This green chemistry glycosylation strategy provided disaccharides with typical yields averaging 75%. The ionic liquid solvent could be readily reused for five sequential glycosylation reactions with no impact on product yield.

  13. Symmetric Imidazolium-Based Paramagnetic Ionic Liquids

    Science.gov (United States)

    2017-11-29

    Charts N/A Unclassified Unclassified Unclassified SAR 14 Kamran Ghiassi N/A 1 Symmetric Imidazolium-Based Paramagnetic Ionic Liquids Kevin T. Greeson...NUMBER (Include area code) 29 November 2017 Briefing Charts 01 November 2017 - 30 November 2017 Symmetric Imidazolium-Based Paramagnetic Ionic ... Liquids K. Greeson, K. Ghiassi, J. Alston, N. Redeker, J. Marcischak, L. Gilmore, A. Guenthner Air Force Research Laboratory (AFMC) AFRL/RQRP 9 Antares

  14. Ionic liquids in the synthesis of nanoobjects

    International Nuclear Information System (INIS)

    Tarasova, Natalia P; Smetannikov, Yurii V; Zanin, A A

    2010-01-01

    Data on the usage of the novel green solvents, ionic liquids, in the synthesis of nanoobjects and their stabilization are considered. The information is structured according to the resulting products of the synthetic processes: nanoparticles of noble metals, nanoparticles of non-metals, nanoparticles of metal oxides and chalcogenides, nanocomposites, and highly dispersed polymers. The conclusion is made that the ionic liquids might determine the structure and the properties of the nanoobjects, thus opening new fundamental and technological horizons in nanochemistry.

  15. Recent development of ionic liquid membranes

    OpenAIRE

    Wang, Junfeng; Luo, Jianquan; Feng, Shicao; Li, Haoran; Wan, Yinhua; Zhang, Xiangping

    2016-01-01

    The interest in ionic liquids (IL) is motivated by its unique properties, such as negligible vapor pressure, thermal stability, wide electrochemical stability window, and tunability of properties. ILs have been highlighted as solvents for liquidâliquid extraction and liquid membrane separation. To further expand its application in separation field, the ionic liquid membranes (ILMs) and its separation technology have been proposed and developed rapidly. This paper is to give a comprehensive ov...

  16. New electrolytes for aluminum production: Ionic liquids

    Science.gov (United States)

    Zhang, Mingming; Kamavarum, Venkat; Reddy, Ramana G.

    2003-11-01

    In this article, the reduction, refining/recycling, and electroplating of aluminum from room-temperature molten salts are reviewed. In addition, the characteristics of several non-conventional organic solvents, electrolytes, and molten salts are evaluated, and the applicability of these melts for production of aluminum is discussed with special attention to ionic liquids. Also reviewed are electrochemical processes and conditions for electrodeposition of aluminum using ionic liquids at near room temperatures.

  17. Ionic secondary emission SIMS principles and instrumentation

    International Nuclear Information System (INIS)

    Darque-Ceretti, E.; Migeon, H.N.; Aucouturier, M.

    1998-01-01

    The ionic analysis by secondary emission (SIMS) is one of material analysis based on the ions bombardment. That is micro-analysis method in taking into account that the dimensions of the analysed volume are under the micrometer. This paper details in a first part some ionic secondary emission principle to introduce a description of the instrumentation: microprobe, ions production, spectrometers. (A.L.B.)

  18. The Solubility Parameters of Ionic Liquids

    Science.gov (United States)

    Marciniak, Andrzej

    2010-01-01

    The Hildebrand’s solubility parameters have been calculated for 18 ionic liquids from the inverse gas chromatography measurements of the activity coefficients at infinite dilution. Retention data were used for the calculation. The solubility parameters are helpful for the prediction of the solubility in the binary solvent mixtures. From the solubility parameters, the standard enthalpies of vaporization of ionic liquids were estimated. PMID:20559495

  19. The Solubility Parameters of Ionic Liquids

    Directory of Open Access Journals (Sweden)

    Andrzej Marciniak

    2010-04-01

    Full Text Available The Hildebrand’s solubility parameters have been calculated for 18 ionic liquids from the inverse gas chromatography measurements of the activity coefficients at infinite dilution. Retention data were used for the calculation. The solubility parameters are helpful for the prediction of the solubility in the binary solvent mixtures. From the solubility parameters, the standard enthalpies of vaporization of ionic liquids were estimated.

  20. Probing Lipid Bilayers under Ionic Imbalance.

    Science.gov (United States)

    Lin, Jiaqi; Alexander-Katz, Alfredo

    2016-12-06

    Biological membranes are normally under a resting transmembrane potential (TMP), which originates from the ionic imbalance between extracellular fluids and cytosols, and serves as electric power storage for cells. In cell electroporation, the ionic imbalance builds up a high TMP, resulting in the poration of cell membranes. However, the relationship between ionic imbalance and TMP is not clearly understood, and little is known about the effect of ionic imbalance on the structure and dynamics of biological membranes. In this study, we used coarse-grained molecular dynamics to characterize a dipalmitoylphosphatidylcholine bilayer system under ionic imbalances ranging from 0 to ∼0.06 e charges per lipid (e/Lip). We found that the TMP displayed three distinct regimes: 1) a linear regime between 0 and 0.045 e/Lip, where the TMP increased linearly with ionic imbalance; 2) a yielding regime between ∼0.045 and 0.060 e/Lip, where the TMP displayed a plateau; and 3) a poration regime above ∼0.060 e/Lip, where we observed pore formation within the sampling time (80 ns). We found no structural changes in the linear regime, apart from a nonlinear increase in the area per lipid, whereas in the yielding regime the bilayer exhibited substantial thinning, leading to an excess of water and Na + within the bilayer, as well as significant misalignment of the lipid tails. In the poration regime, lipid molecules diffused slightly faster. We also found that the fluid-to-gel phase transition temperature of the bilayer dropped below the normal value with increased ionic imbalances. Our results show that a high ionic imbalance can substantially alter the essential properties of the bilayer, making the bilayer more fluid like, or conversely, depolarization of a cell could in principle lead to membrane stiffening. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  1. Polarization versus Temperature in Pyridinium Ionic Liquids

    DEFF Research Database (Denmark)

    Chaban, V. V.; Prezhdo, O. V.

    2014-01-01

    Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural, and transport properties of room-temperature ionic liquids (RTILs). These nonadditive interactions constitute a useful tool for tuning physical chemical behavior of RTILs. Polarization and charge...... interactions changes negligibly between 300 and 900 K, while the average dipole moment increases due to thermal fluctuations of geometries. Our results contribute to the fundamental understanding of electronic effects in the condensed phase of ionic systems and foster progress in physical chemistry...

  2. Self-assembled thin film of imidazolium ionic liquid on a silicon surface: Low friction and remarkable wear-resistivity

    International Nuclear Information System (INIS)

    Gusain, Rashi; Kokufu, Sho; Bakshi, Paramjeet S.; Utsunomiya, Toru; Ichii, Takashi; Sugimura, Hiroyuki; Khatri, Om P.

    2016-01-01

    Graphical abstract: - Highlights: • Ionic liquid thin film is deposited on a silicon surface via covalent interaction. • Chemical and morphological features of ionic liquid thin film are probed by XPS and AFM. • Ionic liquid thin film exhibited low and steady friction along with remarkable wear-resistivity. - Abstract: Imidazolium-hexafluorophosphate (ImPF_6) ionic liquid thin film is prepared on a silicon surface using 3-chloropropyltrimethoxysilane as a bifunctional chemical linker. XPS result revealed the covalent grafting of ImPF_6 thin film on a silicon surface. The atomic force microscopic images demonstrated that the ImPF_6 thin film is composed of nanoscopic pads/clusters with height of 3–7 nm. Microtribological properties in terms of coefficient of friction and wear-resistivity are probed at the mean Hertzian contact pressure of 0.35–0.6 GPa under the rotational sliding contact. The ImPF_6 thin film exhibited low and steady coefficient of friction (μ = 0.11) along with remarkable wear-resistivity to protect the underlying silicon substrate. The low shear strength of ImPF_6 thin film, the covalent interaction between ImPF_6 ionic liquid thin film and underlying silicon substrate, and its regular grafting collectively reduced the friction and improved the anti-wear property. The covalently grafted ionic liquid thin film further shows immense potential to expand the durability and lifetime of M/NEMS based devices with significant reduction of the friction.

  3. Ionic liquid gel materials: applications in green and sustainable chemistry

    OpenAIRE

    Marr, Patricia C.; Marr, Andrew C.

    2016-01-01

    Ionic liquid gel materials offer a way to further utilise ionic liquids in technological applications. Combining the controlled and directed assembly of gels, with the diverse applications of ionic liquids, enables the design of a heady combination of functional tailored materials, leading to the development of task specific / functional ionic liquid gels. This review introduces gels and gel classification, focusing on ionic liquid gels and their potential roles in a more sustainable future. ...

  4. Task-specific ionic liquids for solubilizing metal compounds

    OpenAIRE

    Thijs, Ben

    2007-01-01

    The main goal of this PhD thesis was to design new task-specific ionic liquids with the ability to dissolve metal compounds. Despite the large quantity of papers published on ionic liquids, not much is known about the mechanisms of dissolving metals in ionic liquids or about metal-containing ionic liquids. Additionally, many of the commercially available ionic liquids exhibit a very limited solubilizing power for metal compounds, although this is for many applications like electrodeposition a...

  5. Fast Ignition and Sustained Combustion of Ionic Liquids

    Science.gov (United States)

    Joshi, Prakash B. (Inventor); Piper, Lawrence G. (Inventor); Oakes, David B. (Inventor); Sabourin, Justin L. (Inventor); Hicks, Adam J. (Inventor); Green, B. David (Inventor); Tsinberg, Anait (Inventor); Dokhan, Allan (Inventor)

    2016-01-01

    A catalyst free method of igniting an ionic liquid is provided. The method can include mixing a liquid hypergol with a HAN (Hydroxylammonium nitrate)-based ionic liquid to ignite the HAN-based ionic liquid in the absence of a catalyst. The HAN-based ionic liquid and the liquid hypergol can be injected into a combustion chamber. The HAN-based ionic liquid and the liquid hypergol can impinge upon a stagnation plate positioned at top portion of the combustion chamber.

  6. Reactivity of amino acid anions with nitrogen and oxygen atoms.

    Science.gov (United States)

    Wang, Zhe-Chen; Li, Ya-Ke; He, Sheng-Gui; Bierbaum, Veronica M

    2018-02-14

    For many decades, astronomers have searched for biological molecules, including amino acids, in the interstellar medium; this endeavor is important for investigating the hypothesis of the origin of life from space. The space environment is complex and atomic species, such as nitrogen and oxygen atoms, are widely distributed. In this work, the reactions of eight typical deprotonated amino acids (glycine, alanine, cysteine, proline, aspartic acid, histidine, tyrosine, and tryptophan) with ground state nitrogen and oxygen atoms are studied by experiment and theory. These amino acid anions do not react with nitrogen atoms. However, the reactions of these ions with oxygen atoms show an intriguing variety of ionic products and the reaction rate constants are of the order of 10 -10 cm 3 s -1 . Density functional calculations provide detailed mechanisms of the reactions, and demonstrate that spin conversion is essential for some processes. Our study provides important data and insights for understanding the kinetic and dynamic behavior of amino acids in space environments.

  7. Atomic Charges and Chemical Bonding in Y-Ga Compounds

    Directory of Open Access Journals (Sweden)

    Yuri Grin

    2018-02-01

    Full Text Available A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium. Analysis of the electron density (DFT calculations employing the quantum theory of atoms in molecules revealed an increase in the atomic volumes of both Y and Ga with the increase in yttrium content. The non-linear increase is caused by the strengthening of covalent Y-Ga interactions with stronger participation of genuine penultimate shell electrons (4d electrons of yttrium in the valence region. Summing the calculated individual atomic volumes for a unit cell allows understanding of the experimental trend. With increasing yttrium content, the polarity of the Y-Ga bonding and, thus its ionicity, rises. The covalency of the atomic interactions in Y-Ga compounds is consistent with their delocalization from two-center to multi-center ones.

  8. General indicators

    International Nuclear Information System (INIS)

    2003-01-01

    This document summarizes the main 2002 energy indicators for France. A first table lists the evolution of general indicators between 1973 and 2002: energy bill, price of imported crude oil, energy independence, primary and final energy consumption. The main 2002 results are detailed separately for natural gas, petroleum and coal (consumption, imports, exports, production, stocks, prices). (J.S.)

  9. Studies of Ionic Photoionization Using Relativistic Random Phase Approximation and Relativistic Multichannel Quantum Defect Theory

    Science.gov (United States)

    Haque, Ghousia Nasreen

    The absorption of electromagnetic radiation by positive ions is one of the fundamental processes of nature which occurs in every intensely hot environment. Due to the difficulties in producing sufficient densities of ions in a laboratory, there are very few measurements of ionic photoabsorption parameters. On the theoretical side, some calculations have been made of a few major photoionization parameters, but generally speaking, most of the work done so far has employed rather simple single particle models and any theoretical work which has adequately taken into account intricate atomic many-body and relativistic effects is only scanty. In the present work, several complex aspects of atomic/ionic photoabsorption parameters have been studied. Non -resonant photoionization in neon and argon isonuclear as well as isoelectronic sequences has been studied using a very sophisticated technique, namely the relativistic random phase approximation (RRPA). This technique takes into account relativistic effects as well as an important class of major many-body effects on the same footing. The present calculations confirmed that gross features of photoionization parameters calculated using simpler models were not an artifact of the simple model. Also, the present RRPA calculations on K^+ ion and neutral Ar brought out the relative importance of various many-body effects such the inter-channel coupling. Inter-channel coupling between discrete bound state photoexcitation channels from an inner atomic/ionic level and photoionization continuum channels from an outer atomic/ionic level leads to the phenomena of autoionization resonances in the photoionization process. These resonances lead to very complex effects in the atomic/ionic photoabsorption spectra. These resonances have been calculated and studied in the present work in the neon and magnesium isoelectronic sequences using the relativistic multi-channel quantum defect theory (RMQDT) within the framework of the RRPA. The

  10. Ionic liquids in drug delivery.

    Science.gov (United States)

    Shamshina, Julia L; Barber, Patrick S; Rogers, Robin D

    2013-10-01

    To overcome potential problems with solid-state APIs, such as polymorphism, solubility and bioavailability, pure liquid salt (ionic liquid) forms of active pharmaceutical ingredients (API-ILs) are considered here as a design strategy. After a critical review of the current literature, the recent development of the API-ILs strategy is presented, with a particular focus on the liquefaction of drugs. A variety of IL tools for control over the liquid salt state of matter are discussed including choice of counterion to produce an IL from a given API; the concept of oligomeric ions that enables liquefaction of solid ILs by changing the stoichiometry or complexity of the ions; formation of 'liquid co-crystals' where hydrogen bonding is the driving force in the liquefaction of a neutral acid-base complex; combining an IL strategy with the prodrug strategy to improve the delivery of solid APIs; using ILs as delivery agents via trapping a drug in a micelle and finally ILs designed with tunable hydrophilic-lipophilic balance that matches the structural requirements needed to solubilize poorly water-soluble APIs. The authors believe that API-IL approaches may save failed lead candidates, extend the patent life of current APIs, lead to new delivery options or even new pharmaceutical action. They encourage the pharmaceutical industry to invest more research into the API-IL platform as it could lead to fast-tracked approval based on similarities to the APIs already approved.

  11. The structure of ionic liquids

    CERN Document Server

    Gontrani, Lorenzo

    2014-01-01

    This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, ...

  12. Atomic weight versus atomic mass controversy

    International Nuclear Information System (INIS)

    Holden, N.E.

    1985-01-01

    A problem for the Atomic Weights Commission for the past decade has been the controversial battle over the names ''atomic weight'' and ''atomic mass''. The Commission has considered the arguments on both sides over the years and it appears that this meeting will see more of the same discussion taking place. In this paper, I review the situation and offer some alternatives

  13. Cascade Processes in Muonic Hydrogen Atoms

    International Nuclear Information System (INIS)

    Faifman, M. P.; Men'Shikov, L. I.

    2001-01-01

    The QCMC scheme created earlier for cascade calculations in heavy hadronic atoms of hydrogen isotopes has been modified and applied to the study of cascade processes in the μp muonic hydrogen atoms. The distribution of μp atoms over kinetic energies has been obtained and the yields of K-series X-rays per one stopped muon have been calculated.Comparison with experimental data indicated directly that for muonic and pionic atoms new types of non-radiative transitions are essential, while they are negligible for heavy (kaonic, antiprotonic, etc.) atoms. These processes have been considered and their probabilities have been estimated.

  14. Poly(Ionic Liquid: A New Phase in a Thermoregulated Phase Separated Catalysis and Catalyst Recycling System of Transition Metal-Mediated ATRP

    Directory of Open Access Journals (Sweden)

    Lan Yao

    2018-03-01

    Full Text Available Poly(ionic liquids (PILs have become the frontier domains in separation science because of the special properties of ionic liquids as well as their corresponding polymers. Considering their function in separation, we designed and synthesized a thermoregulated PIL. That is, this kind of PIL could separate with an organic phase which dissolves the monomers at ambient temperature. When heated to the reaction temperature, they become a homogeneous phase, and they separate again when the temperature falls to the ambient temperature after polymerization. Based on this, a thermoregulated phase separated catalysis (TPSC system for Cu-based atom transfer radical polymerization (ATRP was constructed. The copper catalyst (CuBr2 used here is easily separated and recycled in situ just by changing the temperature in this system. Moreover, even when the catalyst had been recycled five times, the controllability over resultant polymers is still satisfying. Finally, only 1~2 ppm metal catalyst was left in the polymer solution phase, which indicates the really high recycling efficiency.

  15. Contrast enhanced cartilage imaging: Comparison of ionic and non-ionic contrast agents

    International Nuclear Information System (INIS)

    Wiener, Edzard; Woertler, Klaus; Weirich, Gregor; Rummeny, Ernst J.; Settles, Marcus

    2007-01-01

    Our objective was to compare relaxation effects, dynamics and spatial distributions of ionic and non-ionic contrast agents in articular cartilage at concentrations typically used for direct MR arthrography at 1.5 T. Dynamic MR-studies over 11 h were performed in 15 bovine patella specimens. For each of the contrast agents gadopentetate dimeglumine, gadobenate dimeglumine, gadoteridol and mangafodipir trinatrium three patellae were placed in 2.5 mmol/L contrast solution. Simultaneous measurements of T 1 and T 2 were performed every 30 min using a high-spatial-resolution 'MIX'-sequence. T 1 , T 2 and ΔR 1 , ΔR 2 profile plots across cartilage thickness were calculated to demonstrate the spatial and temporal distributions. The charge is one of the main factors which controls the amount of the contrast media diffusing into intact cartilage, but independent of the charge, the spatial distribution across cartilage thickness remains highly inhomogeneous even after 11 h of diffusion. The absolute ΔR 2 -effect in cartilage is at least as large as the ΔR 1 -effect for all contrast agents. Maximum changes were 5-12 s -1 for ΔR 1 and 8-15 s -1 for ΔR 2 . This study indicates that for morphologically intact cartilage only the amount of contrast agents within cartilage is determined by the charge but not the spatial distribution across cartilage thickness. In addition, ΔR 2 can be considered for quantification of contrast agent concentrations, since it is of the same magnitude and less time consuming to measure than ΔR 1

  16. Sorption of metal ions on clay minerals. 2: Mechanism of Co sorption on hectorite at high and low ionic strength and impact on the sorbent stability

    Energy Technology Data Exchange (ETDEWEB)

    Schlegel, M.L.; Charlet, L.; Manceau, A.

    1999-12-15

    The mechanism of Co uptake from aqueous solution onto hectorite (a magnesian smectite) and its impact on the stability of this clay mineral were investigated as a function of Co concentration (TotCo = 20 to 200 {micro}M, 0.3 M NaNO{sub 3}) and ionic strength (0.3 and 0.01 M NaNO{sub 3}, TotCo = 100 {micro}M) by combining kinetics measurements and Co K-edge extended X-ray absorption fine structure (EXAFS) spectroscopy. The morphology of the sorbent phase was characterized by atomic force microscopy (AFM) and consists of lath-type particles bounded by large basal planes and layer edges. Time-dependent isotherms for Co uptake at high ionic strength indicated the existence of several sorption mechanisms having distinct equilibration times. The dissolution of hectorite was monitored before and after Co addition. Spectral simulations revealed the occurrence of {approximately} 2 Mg and {approximately} 2 Si neighboring cations at interatomic distances characteristic of edge-sharing linkages between Co and Mg octahedra and corner-sharing linkages between Co octahedra and Si tetrahedra, respectively. This local structure is characteristic of inner sphere mononuclear surface complexes at layer edges of hectorite platelets. The occurrence of these complexes even at low ionic strength apparently conflicts with kinetics results, as exchangeable divalent cations are known to form outer sphere surface complexes. To clarify this issue, the amount of Co adsorbed on exchange sites was calculated from the solute Co concentration, assuming that cation exchange was always at equilibrium. These calculations showed that sorbed Co was transferred within 48 h from exchange sites to edge sorption sites.

  17. Atomic scale imaging of structural changes in solid electrolyte lanthanum lithium niobate upon annealing

    International Nuclear Information System (INIS)

    Hu, Xiaobing; Fisher, Craig A.J.; Kobayashi, Shunsuke; Ikuhara, Yumi H.; Fujiwara, Yasuyuki; Hoshikawa, Keigo; Moriwake, Hiroki; Kohama, Keiichi; Iba, Hideki; Ikuhara, Yuichi

    2017-01-01

    La (1-x)/3 Li x NbO 3 (LLNbO) is a promising electrolyte material for solid-state lithium-ion batteries because it is stable in contact with Li metal and contains a high concentration of intrinsic Li-ion vacancies. One strategy for improving its ionic conductivity and making it more competitive with other solid-state Li-ion electrolytes is to disorder the Li-ion vacancies by appropriate post-synthesis heat treatment, e.g., annealing. In this study, we examine the effects of annealing on single crystals of LLNbO with Li contents x = 0.07 and 0.13 based on simultaneous atomic resolution high angle annular dark field and annular bright field imaging methods using state-of-the-art aberration corrected scanning transmission electron microscopes. It is found that La modulation within A1 layers of the cation-deficient layered perovskite structure becomes more diffuse after annealing. In addition, some La atoms move to A-site positions and O4 window positions in the nominally vacant A2 layer, while O atom columns in this layer become rumpled in the [001] p direction, indicating that the NbO 6 octahedra are more heavily distorted after annealing. The observed crystal structure differences between as-prepared and annealed single crystals explain the drop in Li-ion conductivities of LLNbO single crystals after heat treatment.

  18. Solar Indices

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Collection includes a variety of indices related to solar activity contributed by a number of national and private solar observatories located worldwide. This...

  19. Highly excited atoms

    International Nuclear Information System (INIS)

    Kleppner, D.; Littman, M.G.; Zimmerman, M.L.

    1981-01-01

    Highly excited atoms are often called Rydberg atoms. These atoms have a wealth of exotic properties which are discussed. Of special interest, are the effects of electric and magnetic fields on Rydberg atoms. Ordinary atoms are scarcely affected by an applied electric or magnetic field; Rydberg atoms can be strongly distorted and even pulled apart by a relatively weak electric field, and they can be squeezed into unexpected shapes by a magnetic field. Studies of the structure of Rydberg atoms in electric and magnetic fields have revealed dramatic atomic phenomena that had not been observed before

  20. Laser-assisted atom-atom collisions

    International Nuclear Information System (INIS)

    Roussel, F.

    1984-01-01

    The basic layer-assisted atom-atom collision processes are reviewed in order to get a simpler picture of the main physical facts. The processes can be separated into two groups: optical collisions where only one atom is changing state during the collision, the other acting as a spectator atom, and radiative collisions where the states of the two atoms are changing during the collision. All the processes can be interpreted in terms of photoexcitation of the quasimolecule formed during the collisional process. (author)

  1. A numerical study on charging mechanism in leaky dielectric liquids inside the electrostatic atomizers

    Science.gov (United States)

    Kashir, Babak; Perri, Anthony; Yarin, Alexander L.; Mashayek, Farzad

    2017-11-01

    The charging of leaky dielectric liquids inside an electrostatic atomizer is studied numerically by developed codes based on OpenFOAM platform. Faradaic reactions are taken into account as the electrification mechanism. The impact of ionic finite size (steric terms) in high voltages is also investigated. The fundamental electrohydrodynamic understanding of the charging mechanism is aimed in the present work where the creation of polarized near-electrode layer and the movement of charges due to hydrodynamic flow are studied in conjunction with the solution of the Navier-Stokes equations. The case of a micro channel electrohydrodynamic flow subjected to two electrodes of the opposite polarity is considered as an example, with the goal to predict the resulting net charge at the exit. Even though the electrodes constitute a small portion of the channel wall, otherwise insulated, it is indicated that the channel length plays a dominant role in the discharging net charge. The ionic fluxes at the electrode surfaces are accounted through the Frumkin-Butler-Volmer relation found from the concurrent in-house experimental investigations. This projects was supported by National science Foundation (NSF) GOALI Grant CBET-1505276.

  2. Code ATOM for calculation of atomic characteristics

    International Nuclear Information System (INIS)

    Vainshtein, L.A.

    1990-01-01

    In applying atomic physics to problems of plasma diagnostics, it is necessary to determine some atomic characteristics, including energies and transition probabilities, for very many atoms and ions. Development of general codes for calculation of many types of atomic characteristics has been based on general but comparatively simple approximate methods. The program ATOM represents an attempt at effective use of such a general code. This report gives a brief description of the methods used, and the possibilities of and limitations to the code are discussed. Characteristics of the following processes can be calculated by ATOM: radiative transitions between discrete levels, radiative ionization and recombination, collisional excitation and ionization by electron impact, collisional excitation and ionization by point heavy particle (Born approximation only), dielectronic recombination, and autoionization. ATOM explores Born (for z=1) or Coulomb-Born (for z>1) approximations. In both cases exchange and normalization can be included. (N.K.)

  3. Analytic properties of the relativistic Thomas-Fermi equation and the total energy of atomic ions

    International Nuclear Information System (INIS)

    March, N.H.; Senatore, G.

    1985-06-01

    The analytic properties of solutions of the relativistic Thomas-Fermi equation which tend to zero at infinity are first examined, the neutral atom solution being a member of this class. A new length is shown to enter the theory, proportional to the square root of the fine structure constant. This information is used to develop a perturbation expansion around the neutral atom solution, corresponding to positive atomic ions with finite but large radii. The limiting law relating ionic radius to the degree of ionization is thereby displayed in functional form, and solved explicitly to lowest order in the fine structure constant. To embrace this knowledge of heavy positive ions, as well as results from the one-electron Dirac equation, a proposal is then advanced as to the analytic form of the relativistic total energy E(Z,N) of an atomic ion with nuclear charge Ze and total number of electrons N. The fact that, for N>1, the nucleus is known only to bind Z+n electrons, where n is 1 or 2, indicates non-analyticity in the complex Z plane, represented by a circle of radius Z approx.= N. Such non-analyticity is also a property of the non-relativistic energy derived from the many-electron Schroedinger equation. The relativistic theory, however, must also embody a second type of non-analyticity associated with the known property for N=1 that the Dirac equation predicts electron-positron pair production when the electronic binding energy becomes equal to twice the electron rest mass energy. This corresponds to a second circle of non-analyticity in E(Z,N), and hence to a Taylor-Laurent expansion of this quantity in the atomic number Z. The relation of this expansion to the Layzer-Bahcall series is finally discussed. (author)

  4. Fe electron transfer and atom exchange in goethite: influence of Al-substitution and anion sorption.

    Science.gov (United States)

    Latta, Drew E; Bachman, Jonathan E; Scherer, Michelle M

    2012-10-02

    The reaction of Fe(II) with Fe(III) oxides and hydroxides is complex and includes sorption of Fe(II) to the oxide, electron transfer between sorbed Fe(II) and structural Fe(III), reductive dissolution coupled to Fe atom exchange, and, in some cases mineral phase transformation. Much of the work investigating electron transfer and atom exchange between aqueous Fe(II) and Fe(III) oxides has been done under relatively simple aqueous conditions in organic buffers to control pH and background electrolytes to control ionic strength. Here, we investigate whether electron transfer is influenced by cation substitution of Al(III) in goethite and the presence of anions such as phosphate, carbonate, silicate, and natural organic matter. Results from (57)Fe Mössbauer spectroscopy indicate that both Al-substitution (up to 9%) and the presence of common anions (PO(4)(3-), CO(3)(2-), SiO(4)(4-), and humic acid) does not inhibit electron transfer between aqueous Fe(II) and Fe(III) in goethite under the conditions we studied. In contrast, sorption of a long-chain phospholipid completely shuts down electron transfer. Using an enriched isotope tracer method, we found that Al-substitution in goethite (10%), does, however, significantly decrease the extent of atom exchange between Fe(II) and goethite (from 43 to 12%) over a month's time. Phosphate, somewhat surprisingly, appears to have little effect on the rate and extent of atom exchange between aqueous Fe(II) and goethite. Our results show that electron transfer between aqueous Fe(II) and solid Fe(III) in goethite can occur under wide range of geochemical conditions, but that the extent of redox-driven Fe atom exchange may be dependent on the presence of substituting cations such as Al.

  5. The new NIST atomic spectra database

    International Nuclear Information System (INIS)

    Kelleher, D.E.; Martin, W.C.; Wiese, W.L.; Sugar, J.; Fuhr, J.R.; Olsen, K.; Musgrove, A.; Mohr, P.J.; Reader, J.; Dalton, G.R.

    1999-01-01

    The new atomic spectra database (ASD), Version 2.0, of the National Institute of Standards and Technology (NIST) contains significantly more data and covers a wider range of atomic and ionic transitions and energy levels than earlier versions. All data are integrated. It also has a new user interface and search engine. ASD contains spectral reference data which have been critically evaluated and compiled by NIST. Version 2.0 contains data on 900 spectra, with about 70000 energy levels and 91000 lines ranging from about 1 Aangstroem to 200 micrometers, roughly half of which have transition probabilities with estimated uncertainties. References to the NIST compilations and original data sources are listed in the ASD bibliography. A detailed ''Help'' file serves as a user's manual, and full search and filter capabilities are provided. (orig.)

  6. Ionic channels underlying the ventricular action potential in zebrafish embryo.

    Science.gov (United States)

    Alday, Aintzane; Alonso, Hiart; Gallego, Monica; Urrutia, Janire; Letamendia, Ainhoa; Callol, Carles; Casis, Oscar

    2014-06-01

    Over the last years zebrafish has become a popular model in the study of cardiac physiology, pathology and pharmacology. Recently, the application of the 3Rs regulation and the characteristics of the embryo have reduced the use of adult zebrafish use in many studies. However, the zebrafish embryo cardiac physiology is poorly characterized since most works have used indirect techniques and direct recordings of cardiac action potential and ionic currents are scarce. In order to optimize the zebrafish embryo model, we used electrophysiological, pharmacological and immunofluorescence tools to identify the characteristics and the ionic channels involved in the ventricular action potentials of zebrafish embryos. The application of Na(+) or T-type Ca(+2) channel blockers eliminated the cardiac electrical activity, indicating that the action potential upstroke depends on Na(+) and T-type Ca(+2) currents. The plateau phase depends on L-type Ca(+2) channels since it is abolished by specific blockade. The direct channel blockade indicates that the action potential repolarization and diastolic potential depends on ERG K(+) channels. The presence in the embryonic heart of the Nav1.5, Cav1.2, Cav3.2 and ERG channels was also confirmed by immunofluorescence, while the absence of effect of specific blockers and immunostaining indicate that two K(+) repolarizing currents present in human heart, Ito and IKs, are absent in the embryonic zebrafish heart. Our results describe the ionic channels present and its role in the zebrafish embryo heart and support the use of zebrafish embryos to study human diseases and their use for drug testing. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Mechanical heterogeneity in ionic liquids

    Science.gov (United States)

    Veldhorst, Arno A.; Ribeiro, Mauro C. C.

    2018-05-01

    Molecular dynamics (MD) simulations of five ionic liquids based on 1-alkyl-3-methylimidazolium cations, [CnC1im]+, have been performed in order to calculate high-frequency elastic moduli and to evaluate heterogeneity of local elastic moduli. The MD simulations of [CnC1im][NO3], n = 2, 4, 6, and 8, assessed the effect of domain segregation when the alkyl chain length increases, and [C8C1im][PF6] assessed the effect of strength of anion-cation interaction. Dispersion curves of excitation energies of longitudinal and transverse acoustic, LA and TA, modes were obtained from time correlation functions of mass currents at different wavevectors. High-frequency sound velocity of LA modes depends on the alkyl chain length, but sound velocity for TA modes does not. High-frequency bulk and shear moduli, K∞ and G∞, depend on the alkyl chain length because of a density effect. Both K∞ and G∞ are strongly dependent on the anion. The calculation of local bulk and shear moduli was accomplished by performing bulk and shear deformations of the systems cooled to 0 K. The simulations showed a clear connection between structural and elastic modulus heterogeneities. The development of nano-heterogeneous structure with increasing length of the alkyl chain in [CnC1im][NO3] implies lower values for local bulk and shear moduli in the non-polar domains. The mean value and the standard deviations of distributions of local elastic moduli decrease when [NO3]- is replaced by the less coordinating [PF6]- anion.

  8. Ionic liquid processing of cellulose.

    Science.gov (United States)

    Wang, Hui; Gurau, Gabriela; Rogers, Robin D

    2012-02-21

    Utilization of natural polymers has attracted increasing attention because of the consumption and over-exploitation of non-renewable resources, such as coal and oil. The development of green processing of cellulose, the most abundant biorenewable material on Earth, is urgent from the viewpoints of both sustainability and environmental protection. The discovery of the dissolution of cellulose in ionic liquids (ILs, salts which melt below 100 °C) provides new opportunities for the processing of this biopolymer, however, many fundamental and practical questions need to be answered in order to determine if this will ultimately be a green or sustainable strategy. In this critical review, the open fundamental questions regarding the interactions of cellulose with both the IL cations and anions in the dissolution process are discussed. Investigations have shown that the interactions between the anion and cellulose play an important role in the solvation of cellulose, however, opinions on the role of the cation are conflicting. Some researchers have concluded that the cations are hydrogen bonding to this biopolymer, while others suggest they are not. Our review of the available data has led us to urge the use of more chemical units of solubility, such as 'g cellulose per mole of IL' or 'mol IL per mol hydroxyl in cellulose' to provide more consistency in data reporting and more insight into the dissolution mechanism. This review will also assess the greenness and sustainability of IL processing of biomass, where it would seem that the choices of cation and anion are critical not only to the science of the dissolution, but to the ultimate 'greenness' of any process (142 references).

  9. Green Imidazolium Ionics-From Truly Sustainable Reagents to Highly Functional Ionic Liquids.

    Science.gov (United States)

    Tröger-Müller, Steffen; Brandt, Jessica; Antonietti, Markus; Liedel, Clemens

    2017-09-04

    We report the synthesis of task-specific imidazolium ionic compounds and ionic liquids with key functionalities of organic molecules from electro-, polymer-, and coordination chemistry. Such products are highly functional and potentially suitable for technology applications even though they are formed without elaborate reactions and from cheap and potentially green reagents. We further demonstrate the versatility of the used synthetic approach by introducing different functional and green counterions to the formed ionic liquids directly during the synthesis or after metathesis reactions. The influence of different cation structures and different anions on the thermal and electrochemical properties of the resulting ionic liquids is discussed. Our goal is to make progress towards economically competitive and sustainable task-specific ionic liquids. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Study on intercalation of ionic liquid into montmorillonite and its property evaluation

    International Nuclear Information System (INIS)

    Takahashi, Chisato; Shirai, Takashi; Fuji, Masayoshi

    2012-01-01

    Present study report fabrication of a solid–liquid intercalated compound using montmorillonite and ionic liquid [IL; 1-Butyl-3-methylimidazolium tetrafluoroborate; ([BMIM][BF 4 ])]. The intercalation of IL into the interlayer of montmorillonite was revealed by swelling behavior measured by X-ray diffraction (XRD) and cation exchange capacity (CEC). The crystal swelling structure of intercalation compound was further evidenced by transmission electron microscope (TEM). From these results, the arrangement of [BMIM] + ions (cationic part of IL) into the unit layer were proposed. Furthermore, the montmorillonite showed electrical conductivity with the aid of IL. This demonstrates a successful attempt to fabricate a solid–liquid state nano-structure compound as possible transparent electrically conducting thin film. -- Highlights: ► Direct intercalation of ionic liquid into the montmorillonite was studied. ► The crystal swelling structure in liquid state was successfully characterized by TEM. ► We proposed the atomic arrangement of intercalated compound using ionic liquid. ► Ionic liquid is useful for fabricating an intercalated compound with electrical-conductivity.

  11. Simulating chemical reactions in ionic liquids using QM/MM methodology.

    Science.gov (United States)

    Acevedo, Orlando

    2014-12-18

    The use of ionic liquids as a reaction medium for chemical reactions has dramatically increased in recent years due in large part to the numerous reported advances in catalysis and organic synthesis. In some extreme cases, ionic liquids have been shown to induce mechanistic changes relative to conventional solvents. Despite the large interest in the solvents, a clear understanding of the molecular factors behind their chemical impact is largely unknown. This feature article reviews our efforts developing and applying mixed quantum and molecular mechanical (QM/MM) methodology to elucidate the microscopic details of how these solvents operate to enhance rates and alter mechanisms for industrially and academically important reactions, e.g., Diels-Alder, Kemp eliminations, nucleophilic aromatic substitutions, and β-eliminations. Explicit solvent representation provided the medium dependence of the activation barriers and atomic-level characterization of the solute-solvent interactions responsible for the experimentally observed "ionic liquid effects". Technical advances are also discussed, including a linear-scaling pairwise electrostatic interaction alternative to Ewald sums, an efficient polynomial fitting method for modeling proton transfers, and the development of a custom ionic liquid OPLS-AA force field.

  12. Effect of the alkyl chain length of the ionic liquid anion on polymer electrolytes properties

    International Nuclear Information System (INIS)

    Leones, Rita; Sentanin, Franciani; Nunes, Sílvia Cristina; Esperança, José M.S.S.; Gonçalves, Maria Cristina

    2015-01-01

    New polymer electrolytes (PEs) based on chitosan and three ionic liquid (IL) families ([C 2 mim][C n SO 3 ], [C 2 mim][C n SO 4 ] and [C 2 mim][diC n PO 4 ]) were synthesized by the solvent casting method. The effect of the length of the alkyl chain of the IL anion on the thermal, morphological and electrochemical properties of the PEs was studied. The solid polymer electrolytes SPE membranes were analyzed by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), polarized optical microscopy (POM), atomic force microscopy (AFM), complex impedance spectroscopy (ionic conductivity) and cyclic voltammetry (CV). The obtained results evidenced an influence of the alkyl chain length of the IL anion on the temperature of degradation, birefringence, surface roughness and ionic conductivity of the membranes. The DSC, XRD and CV results showed independency from the length of the IL-anion-alkyl chain. The PEs displayed an predominantly amorphous morphology, a minimum temperature of degradation of 135 °C, a room temperature (T = 25 °C) ionic conductivity of 7.78 × 10 −4 S cm −1 and a wide electrochemical window of ∼ 4.0 V.

  13. Electrochemical properties of novel ionic liquids for electric double layer capacitor applications

    International Nuclear Information System (INIS)

    Sato, Takaya; Masuda, Gen; Takagi, Kentaro

    2004-01-01

    An aliphatic quaternary ammonium salt which has a methoxyethyl group on the nitrogen atom formed an ionic liquid (room temperature molten salt) when combined with the tetrafluoroborate (BF 4 - ) and bis(trifluoromethylsulfonyl)imide [TFSI; (CF 3 SO 2 ) 2 N - ] anions. The limiting oxidation and reduction potentials, specific conductivity, and some other physicochemical properties of the novel ionic liquids, N,N-diethyl-N-methyl-N-(2-methoxyethyl)ammonium tetrafluoroborate (DEME-BF 4 ) and DEME-TFSI have been evaluated and compared with those of 1-ethyl-3-methylimidazolium tetrafluoroborate. DEME-BF 4 is a practically useful ionic liquid for electrochemical capacitors as it has a quite wide potential window (6.0 V) and high ionic conductivity (4.8 mS cm -1 at 25 deg. C). We prepared an electric double layer capacitor (EDLC) composed of a pair of activated carbon electrodes and DEME-BF 4 as the electrolyte. This EDLC (working voltage ∼2.5 V) has both, a higher capacity above room temperature and a better charge-discharge cycle durability at 100 deg. C when compared to a conventional EDLC using an organic liquid electrolyte such as a tetraethylammonium tetrafluoroborate in propylene carbonate

  14. Charge transfer in ionic systems

    International Nuclear Information System (INIS)

    Bacchus-Montabonel, M.C.; Tergiman, Y.S.; Vaeck, N.; Baloitcha, E.; Desouter-Lecomte, M.

    2002-01-01

    Charge transfer involving multiply charged ions in collision with atomic or molecular targets are determinant processes in controlled thermonuclear fusion research and astrophysical plasma. In such processes, an electron is generally captured in a excited state of the ion, followed by line emission. The observation of line intensities provides important information on the electron temperature, density and spacial distributions in the emitting region of the plasma. From a theoretical point of view, different approaches may be used with regard to the collisional energy range of the process. A semi-classical method is currently used at keV energies, but the description of very low-velocity processes requires a complete quantum mechanical treatment of the dynamics of both electrons and nuclei. The first approach extensively used is the resolution of the stationary close-coupling equations, but we have analyzed recently the efficiency of a time-dependent wave packet method which provides a clear and physical insight into the dynamics of the processes and may be particularly interesting for polyatomic systems since it allows the possibility of developing a fully quantal mechanical treatment for some degrees of freedom, the other ones being treated classically. The keV energy range treatment is presented on two examples pointing out the case of complex ion-atom collision systems, as well as the differences between ion-atom and ion-molecule mechanisms. In connection with translation energy spectroscopy experiments of McLaughlin et al in the 4-28 keV impact energy range, we present a complete ab-initio theoretical approach of the N 4+ (2s) 2 S + He system taking into account both single and double electron capture channels. This is an extremely complex collisional system which involves numerous channels with short range interactions and a very intricate interaction region may be observed for interatomic distances around R = 3.5 a.u.. In agreement with experimental data, the

  15. Role of atom--atom inelastic collisions in two-temperature nonequilibrium plasmas

    International Nuclear Information System (INIS)

    Kunc, J.A.

    1987-01-01

    The contribution of inelastic atom--atom collisions to the production of electrons and excited atoms in two-temperature (with electron temperature T/sub e/, atomic temperature T/sub a/, and atomic density N/sub a/), steady-state, nonequilibrium atomic hydrogen plasma is investigated. The results are valid for plasmas having large amounts of atomic hydrogen as one of the plasma components, so that e--H and H--H inelastic collisions and interaction of these atoms with radiation dominate the production of electrons and excited hydrogen atoms. Densities of electrons and excited atoms are calculated in low-temperature plasma, with T/sub e/ and T/sub a/≤8000 K and 10 16 cm -3 ≤N/sub a/≤10 18 cm -3 , and with different degrees of the reabsorption of radiation. The results indicate that inelastic atom--atom collisions are important for production of electrons and excited atoms in partially ionized plasmas with medium and high atomic density and temperatures below 8000 K

  16. AtomPy: An Open Atomic Data Curation Environment for Astrophysical Applications

    Directory of Open Access Journals (Sweden)

    Claudio Mendoza

    2014-05-01

    Full Text Available We present a cloud-computing environment, referred to as AtomPy, based on Google-Drive Sheets and Pandas (Python Data Analysis Library DataFrames to promote community-driven curation of atomic data for astrophysical applications, a stage beyond database development. The atomic model for each ionic species is contained in a multi-sheet workbook, tabulating representative sets of energy levels, A-values and electron impact effective collision strengths from different sources. The relevant issues that AtomPy intends to address are: (i data quality by allowing open access to both data producers and users; (ii comparisons of different datasets to facilitate accuracy assessments; (iii downloading to local data structures (i.e., Pandas DataFrames for further manipulation and analysis by prospective users; and (iv data preservation by avoiding the discard of outdated sets. Data processing workflows are implemented by means of IPython Notebooks, and collaborative software developments are encouraged and managed within the GitHub social network. The facilities of AtomPy are illustrated with the critical assessment of the transition probabilities for ions in the hydrogen and helium isoelectronic sequences with atomic number Z ≤ 10.

  17. Operational indicators

    International Nuclear Information System (INIS)

    2010-01-01

    The chapter presents the operational indicators related to budget, travel costs and tickets, the evolution of the annual program for regulatory inspection, the scientific production, requested patents and the numbers related to the production of the services offered by the Institution

  18. Studies in hot atom and radiation chemistry. Progress report, December 1, 1979-November 30, 1980

    International Nuclear Information System (INIS)

    Koski, W.S.

    1980-09-01

    /sub nThe results on the reactive scattering of B + ( 3 P/sub u/) by D 2 has been published and a corresponding study on the ground state ( 1 S/sub g/) of B + has been submitted for publication. The ionic aspect of the Br-ethane hot atom system is being investigated using beam techniques. It is found that there is no direct reaction of Br + with ethane which can explain the thermal ionic yield of CH 3 Br reported by hot atom chemists for the Br-ethane hot atom system. Likewise, no satisfactory explanation exists for the dependence of the thermal ionic yield of CH 3 Br on moderator mole fraction. Studies of the collisions of Br + with Kr (which is used as a moderator in hot atom systems) shows that ions such as BrKr + are formed. Electron irradiation of CH 3 Br-Kr mixtures shows that CH 3 BrKr + is formed in good yield. Electron irradiation of Br 2 -Kr mixtures shows that ions such as Br(Kr)/sub n/ + are formed. Such ions can be produced in the Kr moderated Br-ethane hot atom system and can explain the thermal ionic yield of CH 3 Br and its dependence on Kr pressure

  19. Ionic liquid stationary phases for gas chromatography.

    Science.gov (United States)

    Poole, Colin F; Poole, Salwa K

    2011-04-01

    This article provides a summary of the development of ionic liquids as stationary phases for gas chromatography beginning with early work on packed columns that established details of the retention mechanism and established working methods to characterize selectivity differences compared with molecular stationary phases through the modern development of multi-centered cation and cross-linked ionic liquids for high-temperature applications in capillary gas chromatography. Since there are many reviews on ionic liquids dealing with all aspects of their chemical and physical properties, the emphasis in this article is placed on the role of gas chromatography played in the design of ionic liquids of low melting point, high thermal stability, high viscosity, and variable selectivity for separations. Ionic liquids provide unprecedented opportunities for extending the selectivity range and temperature-operating range of columns for gas chromatography, an area of separation science that has otherwise been almost stagnant for over a decade. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Solid state ionics: a Japan perspective

    Science.gov (United States)

    Yamamoto, Osamu

    2017-12-01

    The 70-year history of scientific endeavor of solid state ionics research in Japan is reviewed to show the contribution of Japanese scientists to the basic science of solid state ionics and its applications. The term 'solid state ionics' was defined by Takehiko Takahashi of Nagoya University, Japan: it refers to ions in solids, especially solids that exhibit high ionic conductivity at a fairly low temperature below their melting points. During the last few decades of exploration, many ion conducting solids have been discovered in Japan such as the copper-ion conductor Rb4Cu16I7Cl13, proton conductor SrCe1-xYxO3, oxide-ion conductor La0.9Sr0.9Ga0.9Mg0.1O3, and lithium-ion conductor Li10GeP2S12. Rb4Cu16I7Cl13 has a conductivity of 0.33 S cm-1 at 25 °C, which is the highest of all room temperature ion conductive solid electrolytes reported to date, and Li10GeP2S12 has a conductivity of 0.012 S cm-1 at 25 °C, which is the highest among lithium-ion conductors reported to date. Research on high-temperature proton conducting ceramics began in Japan. The history, the discovery of novel ionic conductors and the story behind them are summarized along with basic science and technology.

  1. Counterion-induced swelling of ionic microgels

    Science.gov (United States)

    Denton, Alan R.; Tang, Qiyun

    2016-10-01

    Ionic microgel particles, when dispersed in a solvent, swell to equilibrium sizes that are governed by a balance between electrostatic and elastic forces. Tuning of particle size by varying external stimuli, such as pH, salt concentration, and temperature, has relevance for drug delivery, microfluidics, and filtration. To model swelling of ionic microgels, we derive a statistical mechanical theorem, which proves exact within the cell model, for the electrostatic contribution to the osmotic pressure inside a permeable colloidal macroion. Applying the theorem, we demonstrate how the distribution of counterions within an ionic microgel determines the internal osmotic pressure. By combining the electrostatic pressure, which we compute via both Poisson-Boltzmann theory and molecular dynamics simulation, with the elastic pressure, modeled via the Flory-Rehner theory of swollen polymer networks, we show how deswelling of ionic microgels with increasing concentration of particles can result from a redistribution of counterions that reduces electrostatic pressure. A linearized approximation for the electrostatic pressure, which proves remarkably accurate, provides physical insight and greatly eases numerical calculations for practical applications. Comparing with experiments, we explain why soft particles in deionized suspensions deswell upon increasing concentration and why this effect may be suppressed at higher ionic strength. The failure of the uniform ideal-gas approximation to adequately account for counterion-induced deswelling below close packing of microgels is attributed to neglect of spatial variation of the counterion density profile and the electrostatic pressure of incompletely neutralized macroions.

  2. PubChem atom environments.

    Science.gov (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

    2015-01-01

    seemingly due to erroneous interpretation of structures from patent data. Compared to fragmentation statistics published 40 years ago, the exponential growth in chemistry is mirrored in a nearly eightfold increase in the number of unique chemical fragments; however, this result is clearly an upper bound estimate as earlier studies employed structure sampling approaches and this study shows that a relatively high rate of atom fragments are found in only a single chemical structure (singletons). In addition, the percentage of singletons grows as the size of the chemical fragment is increased. The observed growth of the numbers of unique fragments over time suggests that many chemically possible connections of atom types to larger fragments have yet to be explored by chemists. A dramatic drop in the relative rate of increase of atom environments from smaller to larger fragments shows that larger fragments mainly consist of diverse combinations of a limited subset of smaller fragments. This is further supported by the observed concomitant increase of singleton atom environments. Combined, these findings suggest that there is considerable opportunity for chemists to combine known fragments to novel chemical compounds. The comparison of PubChem to an older study of known chemical structures shows noticeable differences. The changes suggest advances in synthetic capabilities of chemists to combine atoms in new patterns. Log-log plots of fragment incidence show small numbers of fragments are found in many structures and that large numbers of fragments are found in very few structures, with nearly half being novel using the methods in this work. The relative decrease in the count of new fragments as a function of size further suggests considerable opportunity for more novel chemicals exists. Lastly, the differences in atom environment diversity between PubChem Substance and Compound showcase the effect of PubChem standardization protocols, but also indicate that a normalization

  3. Real-Space Bonding Indicator Analysis of the Donor-Acceptor Complexes X3BNY3, X3AlNY3, X3BPY3, and X3AlPY3 (X, Y = H, Me, Cl).

    Science.gov (United States)

    Mebs, Stefan; Beckmann, Jens

    2017-10-12

    Calculations of real-space bonding indicators (RSBI) derived from Atoms-In-Molecules (AIM), Electron Localizability Indicator (ELI-D), Non-Covalent Interactions index (NCI), and Density Overlap Regions Indicator (DORI) toolkits for a set of 36 donor-acceptor complexes X 3 BNY 3 (1, 1a-1h), X 3 AlNY 3 (2, 2a-2h), X 3 BPY 3 (3, 3a-3h), and X 3 AlPY 3 (4, 4a-4h) reveal that the donor-acceptor bonds comprise covalent and ionic interactions in varying extents (X = Y = H for 1-4; X = H, Y = Me for 1a-4a; X = H, Y = Cl for 1b-4b; X = Me, Y = H for 1c-4c; X, Y = Me for 1d-4d; X = Me, Y = Cl for 1e-4e; X = Cl, Y = H for 1f-4f; X = Cl, Y = Me for 1g-4g; X, Y = Cl for 1h-4h). The phosphinoboranes X 3 BPY 3 (3, 3a-3h) in general and Cl 3 BPMe 3 (3f) in particular show the largest covalent contributions and the least ionic contributions. The aminoalanes X 3 AlNY 3 (2, 2a-2h) in general and Me 3 AlNCl 3 (2e) in particular show the least covalent contributions and the largest ionic contributions. The aminoboranes X 3 BNY 3 (1, 1a-1h) and the phosphinoalanes X 3 AlPY 3 (4, 4a-4h) are midway between phosphinoboranes and aminoalanes. The degree of covalency and ionicity correlates with the electronegativity difference BP (ΔEN = 0.15) < AlP (ΔEN = 0.58) < BN (ΔEN = 1.00) < AlN (ΔEN = 1.43) and a previously published energy decomposition analysis (EDA). To illustrate the importance of both contributions in Lewis formula representations, two resonance formulas should be given for all compounds, namely, the canonical form with formal charges denoting covalency and the arrow notation pointing from the donor to the acceptor atom to emphasis ionicity. If the Lewis formula mainly serves to show the atomic connectivity, the most significant should be shown. Thus, it is legitimate to present aminoalanes using arrows; however, for phosphinoboranes the canonical form with formal charges is more appropriate.

  4. Thermophysical properties of sulfonium- and ammonium-based ionic liquids.

    Science.gov (United States)

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

    2014-11-15

    Experimental data for the density, viscosity, refractive index and surface tension of four sulfonium- and ammonium-based Ionic Liquids (ILs) with the common bis(trifluoromethylsulfonyl)imide anion were measured in the temperature range between 288.15 and 353.15 K and at atmospheric pressure. The ILs considered include butyltrimethylammonium bis(trifluoromethylsulfonyl)imide, [N 4111 ][NTf 2 ], tributylmethylammonium bis(trifluoromethylsulfonyl)imide, [N 4441 ][NTf 2 ], diethylmethylsulfonium bis(trifluoromethylsulfonyl)imide, [S 221 ][NTf 2 ], and triethylsulfonium bis(trifluoromethylsulfonyl)imide, [S 222 ][NTf 2 ]. Based on the gathered results and on data taken from literature, the impact of the cation isomerism and of the size of the aliphatic tails, as well as the effect resulting from the substitution of a nitrogen by a sulfur atom as the cation central atom, on the thermophysical properties of sulfonium- and ammonium-based ILs is here discussed. Remarkably, more symmetric cations present a lower viscosity for the same, and sometimes even for higher, alkyl chain lengths at the cation. Additional derivative properties, such as the isobaric thermal expansion coefficient, the surface thermodynamic properties and the critical temperature for the investigated ILs were also estimated and are presented and discussed.

  5. Atomic fountain and applications

    International Nuclear Information System (INIS)

    Rawat, H.S.

    2000-01-01

    An overview of the development of working of MOT along with the basic principle of laser atom cooling and trapping is given. A technique to separate the cooled and trapped atoms from the MOT using atomic fountain technique will also be covered. The widely used technique for atomic fountain is, first to cool and trap the neutral atoms in MOT and then launch them in the vertical direction, using moving molasses technique. Using 133 Cs atomic fountain clock, time improvement of 2 to 3 order of magnitude over a conventional 133 Cs atomic clock has been observed

  6. Interferometry with atoms

    International Nuclear Information System (INIS)

    Helmcke, J.; Riehle, F.; Witte, A.; Kisters, T.

    1992-01-01

    Physics and experimental results of atom interferometry are reviewed and several realizations of atom interferometers are summarized. As a typical example of an atom interferometer utilizing the internal degrees of freedom of the atom, we discuss the separated field excitation of a calcium atomic beam using four traveling laser fields and demonstrate the Sagnac effect in a rotating interferometer. The sensitivity of this interferometer can be largely increased by use of slow atoms with narrow velocity distribution. We therefore furthermore report on the preparation of a laser cooled and deflected calcium atomic beam. (orig.)

  7. Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study.

    Science.gov (United States)

    Xu, Kui; Lin, Zifeng; Merlet, Céline; Taberna, Pierre-Louis; Miao, Ling; Jiang, Jianjun; Simon, Patrice

    2017-12-06

    We present a molecular dynamics simulation study achieved on two-dimensional (2D) Ti 3 C 2 T x MXenes in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM] + [TFSI] - ) electrolyte. Our simulations reproduce the different patterns of volumetric change observed experimentally for both the negative and positive electrodes. The analysis of ionic fluxes and structure rearrangements in the 2D material provide an atomic scale insight into the charge and discharge processes in the layer pore and confirm the existence of two different charge-storage mechanisms at the negative and positive electrodes. The ionic number variation and the structure rearrangement contribute to the dynamic volumetric changes of both electrodes: negative electrode expansion and positive electrode contraction. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Boundary layer friction of solvate ionic liquids as a function of potential.

    Science.gov (United States)

    Li, Hua; Rutland, Mark W; Watanabe, Masayoshi; Atkin, Rob

    2017-07-01

    Atomic force microscopy (AFM) has been used to investigate the potential dependent boundary layer friction at solvate ionic liquid (SIL)-highly ordered pyrolytic graphite (HOPG) and SIL-Au(111) interfaces. Friction trace and retrace loops of lithium tetraglyme bis(trifluoromethylsulfonyl)amide (Li(G4) TFSI) at HOPG present clearer stick-slip events at negative potentials than at positive potentials, indicating that a Li + cation layer adsorbed to the HOPG lattice at negative potentials which enhances stick-slip events. The boundary layer friction data for Li(G4) TFSI shows that at HOPG, friction forces at all potentials are low. The TFSI - anion rich boundary layer at positive potentials is more lubricating than the Li + cation rich boundary layer at negative potentials. These results suggest that boundary layers at all potentials are smooth and energy is predominantly dissipated via stick-slip events. In contrast, friction at Au(111) for Li(G4) TFSI is significantly higher at positive potentials than at negative potentials, which is comparable to that at HOPG at the same potential. The similarity of boundary layer friction at negatively charged HOPG and Au(111) surfaces indicates that the boundary layer compositions are similar and rich in Li + cations for both surfaces at negative potentials. However, at Au(111), the TFSI - rich boundary layer is less lubricating than the Li + rich boundary layer, which implies that anion reorientations rather than stick-slip events are the predominant energy dissipation pathways. This is confirmed by the boundary friction of Li(G4) NO 3 at Au(111), which shows similar friction to Li(G4) TFSI at negative potentials due to the same cation rich boundary layer composition, but even higher friction at positive potentials, due to higher energy dissipation in the NO 3 - rich boundary layer.

  9. Formation of Rydberg states in fast ion-atom collisions

    International Nuclear Information System (INIS)

    Schneider, D.; Kanter, E.P.; Vager, Z.; Gemmell, D.; Koch, P.; Mariani, D.; Van de Water, W.

    1983-01-01

    Previous results from beam-foil spectroscopy and from experiments using field ionization techniques have shown that a significant fraction of fast ionic projectiles traversing solid targets can be excited to high Rydberg states. We report an experimental investigation of Rydberg states formed in atomic and molecular ion beams (MeV) emerging from thin-carbon foils. Different field arrangements, including μ-wave fields, have been applied to study the effects of field ionization. The yields of electrons produced via field ionization are compared for different projectile atoms and molecules

  10. Evaluation of Vapor Pressure and Ultra-High Vacuum Tribological Properties of Ionic Liquids (2) Mixtures and Additives

    Science.gov (United States)

    Morales, Wilfredo; Koch, Victor R.; Street, Kenneth W., Jr.; Richard, Ryan M.

    2008-01-01

    Ionic liquids are salts, many of which are typically viscous fluids at room temperature. The fluids are characterized by negligible vapor pressures under ambient conditions. These properties have led us to study the effectiveness of ionic liquids containing both organic cations and anions for use as space lubricants. In the previous paper we have measured the vapor pressure and some tribological properties of two distinct ionic liquids under simulated space conditions. In this paper we will present vapor pressure measurements for two new ionic liquids and friction coefficient data for boundary lubrication conditions in a spiral orbit tribometer using stainless steel tribocouples. In addition we present the first tribological data on mixed ionic liquids and an ionic liquid additive. Post mortem infrared and Raman analysis of the balls and races indicates the major degradation pathway for these two organic ionic liquids is similar to those of other carbon based lubricants, i.e. deterioration of the organic structure into amorphous graphitic carbon. The coefficients of friction and lifetimes of these lubricants are comparable to or exceed these properties for several commonly used space oils.

  11. Three-atom clusters

    International Nuclear Information System (INIS)

    Pen'kov, F.M.

    1998-01-01

    The Born-Oppenheimer approximation is used to obtain an equation for the effective interaction in three atoms bound by a single electron. For low binding energies in an 'electron + atom' pair, long-range forces arise between the atoms, leading to bound states when the size of the three-atom cluster is a few tens of angstrom. A system made of alkali-metal atoms is considered as an example

  12. Application of ionic liquids based enzyme-assisted extraction of chlorogenic acid from Eucommia ulmoides leaves

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Tingting; Sui, Xiaoyu, E-mail: suixiaoyu@outlook.com; Li, Li; Zhang, Jie; Liang, Xin; Li, Wenjing; Zhang, Honglian; Fu, Shuang

    2016-01-15

    A new approach for ionic liquid based enzyme-assisted extraction (ILEAE) of chlorogenic acid (CGA) from Eucommia ulmoides is presented in which enzyme pretreatment was used in ionic liquids aqueous media to enhance extraction yield. For this purpose, the solubility of CGA and the activity of cellulase were investigated in eight 1-alkyl-3-methylimidazolium ionic liquids. Cellulase in 0.5 M [C6mim]Br aqueous solution was found to provide better performance in extraction. The factors of ILEAE procedures including extraction time, extraction phase pH, extraction temperatures and enzyme concentrations were investigated. Moreover, the novel developed approach offered advantages in term of yield and efficiency compared with other conventional extraction techniques. Scanning electronic microscopy of plant samples indicated that cellulase treated cell wall in ionic liquid solution was subjected to extract, which led to more efficient extraction by reducing mass transfer barrier. The proposed ILEAE method would develope a continuous process for enzyme-assisted extraction including enzyme incubation and solvent extraction process. In this research, we propose a novel view for enzyme-assisted extraction of plant active component, besides concentrating on enzyme facilitated cell wall degradation, focusing on improvement of bad permeability of ionic liquids solutions. - Highlights: • An ionic liquid based enzyme-assisted extraction method of natural product was explored. • ILEAE utilizes enzymatic treatment to improve permeability of ionic liquids solution. • Enzyme incubation and solvent extraction process were ongoing simultaneously. • ILEAE process simplified operating process and suitable for more complete extraction.

  13. Application of ionic liquids based enzyme-assisted extraction of chlorogenic acid from Eucommia ulmoides leaves

    International Nuclear Information System (INIS)

    Liu, Tingting; Sui, Xiaoyu; Li, Li; Zhang, Jie; Liang, Xin; Li, Wenjing; Zhang, Honglian; Fu, Shuang

    2016-01-01

    A new approach for ionic liquid based enzyme-assisted extraction (ILEAE) of chlorogenic acid (CGA) from Eucommia ulmoides is presented in which enzyme pretreatment was used in ionic liquids aqueous media to enhance extraction yield. For this purpose, the solubility of CGA and the activity of cellulase were investigated in eight 1-alkyl-3-methylimidazolium ionic liquids. Cellulase in 0.5 M [C6mim]Br aqueous solution was found to provide better performance in extraction. The factors of ILEAE procedures including extraction time, extraction phase pH, extraction temperatures and enzyme concentrations were investigated. Moreover, the novel developed approach offered advantages in term of yield and efficiency compared with other conventional extraction techniques. Scanning electronic microscopy of plant samples indicated that cellulase treated cell wall in ionic liquid solution was subjected to extract, which led to more efficient extraction by reducing mass transfer barrier. The proposed ILEAE method would develope a continuous process for enzyme-assisted extraction including enzyme incubation and solvent extraction process. In this research, we propose a novel view for enzyme-assisted extraction of plant active component, besides concentrating on enzyme facilitated cell wall degradation, focusing on improvement of bad permeability of ionic liquids solutions. - Highlights: • An ionic liquid based enzyme-assisted extraction method of natural product was explored. • ILEAE utilizes enzymatic treatment to improve permeability of ionic liquids solution. • Enzyme incubation and solvent extraction process were ongoing simultaneously. • ILEAE process simplified operating process and suitable for more complete extraction.

  14. Determination of Europium by fluorescence using pyrrolidinium based task specific ionic liquid

    International Nuclear Information System (INIS)

    Kumar, Satendra; Gayan, Siuli Maji; Sankaran, K.

    2012-01-01

    Determination of lanthanides using fluorescence is a major challenge in aqueous medium due to their poor molar absorptivities and low quantum yield. To overcome these problems, ligand sensitized fluorescence has been widely used for trace level detection of lanthanides in solutions. Recently, ionic liquid a non aqueous medium has been used to observe the fluorescence of lanthanides. In this work we have used pyrrolidinium based ionic liquid for the study of europium fluorescence. The ionic liquid (bmpyr)(BA) was prepared using the metathesis reaction involving 1-butyl,1-methyl pyrrolidinium chloride (bmpyr)(CI). (bmpyr)(Cl) crystals and silver benzoate were added according to their mole equivalents in methanol and stirred for 4 hrs. The filtrate was concentrated using a rotary evaporator, dried for 10 h at room temperature, and then for 40 h at 105℃under reduced pressure. This results in a white crystalline hygroscopic solid which was characterized by FT-lR spectroscopy. The yield of the product was ∼ 95%. Butyl-1, methyl pyrrolidinium bis(trifluoromethanesulfonyl)amide (bmpyr)(TF 2 N) is used for dissolve and dilute (bmpyr)(BA) and fluorescence and life time of Eu 3+ were obtained. For the concentration of Eu 3+ used in this study (2x10 -7 M), the optimum concentration of the sensitizing ionic liquid was found to be 10 -4 M. An enhancement factor of about 32000 was found in this ionic liquid compare to aqueous medium. Fluorescence life time of europium in this ionic liquid is 1100 μs which is ten times more than the life time of europium in aqueous medium (110 μs), indicating a reduction in the rates of non-radiative processes which was provided by the ionic liquid. This study leads to detection of europium in ppb level. (author)

  15. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  16. Key Developments in Ionic Liquid Crystals.

    Science.gov (United States)

    Alvarez Fernandez, Alexandra; Kouwer, Paul H J

    2016-05-16

    Ionic liquid crystals are materials that combine the classes of liquid crystals and ionic liquids. The first one is based on the multi-billion-dollar flat panel display industry, whilst the latter quickly developed in the past decades into a family of highly-tunable non-volatile solvents. The combination yields materials with a unique set of properties, but also with many challenges ahead. In this review, we provide an overview of the key concepts in ionic liquid crystals, particularly from a molecular perspective. What are the important molecular parameters that determine the phase behavior? How should they be introduced into the molecules? Finally, which other tools does one have to realize specific properties in the material?

  17. Key Developments in Ionic Liquid Crystals

    Directory of Open Access Journals (Sweden)

    Alexandra Alvarez Fernandez

    2016-05-01

    Full Text Available Ionic liquid crystals are materials that combine the classes of liquid crystals and ionic liquids. The first one is based on the multi-billion-dollar flat panel display industry, whilst the latter quickly developed in the past decades into a family of highly-tunable non-volatile solvents. The combination yields materials with a unique set of properties, but also with many challenges ahead. In this review, we provide an overview of the key concepts in ionic liquid crystals, particularly from a molecular perspective. What are the important molecular parameters that determine the phase behavior? How should they be introduced into the molecules? Finally, which other tools does one have to realize specific properties in the material?

  18. Desulfurization of oxidized diesel using ionic liquids

    Science.gov (United States)

    Wilfred, Cecilia D.; Salleh, M. Zulhaziman M.; Mutalib, M. I. Abdul

    2014-10-01

    The extraction of oxidized sulfur compounds from diesel were carried out using ten types of ionic liquids consisting of different cation and anion i.e. 1-ethyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazoium thiocyanate, 1-butyl-3-methylimidazoium dicyanamide, 1-butyl-3-methylimidazolium trifluoromethanesulfonate, 1-butyl-3-methylimidazoliumhexafluorophosphate, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate, trioctylmethylammonium chloride, 1-propionitrile-3-butylimidazolium thiocyanate, 1-propionitrile-3-butylimidazolium dicyanamide and 1-butyl-6-methylquinolinium dicyanamide. The oxidation of diesel was successfully done using phosphotungstic acid as the catalyst, hydrogen peroxide (H2O2) as the oxidant and trioctylmethylammonium chloride as the phase transfer agent. The oxidation of diesel changes the sulfur compounds into sulfone which increases its polarity and enhances the ionic liquid's extraction performance. Result showed that ionic liquid [C4mquin][N(CN)2] performed the highest sulfur removal (91% at 1:5 diesel:IL ratio) compared to the others.

  19. Synthesis and characterization of new ionic liquids

    International Nuclear Information System (INIS)

    Oliveira, L.M.C. de; Mattedi, S.; Boaventura, J.S.; Iglesias, M.; Universidad de Santiago de Compostela

    2010-01-01

    In recent years, ionic liquids have been highlighted for its potential in various industrial applications. Among them, the salts of Broensted has a promising profile for the low toxicity, low cost and simple synthesis. This paper presents the synthesis and characterization of new salts of Bronsted with branched (lactate) or large chain anions (oleate) for future use as additives promoters of proton conductivity in fuel cells of ethanol. Experimental data were measured for density, sound velocity and conductivity of pure ionic liquids and mixtures. The density decreases linearly with increasing temperature, and sound velocity shows a similar trend, but not linear. The conductivity increases according to the Arrhenius model with activation energy less than 10 J/mol. Tests NMR, FTIR and TGA confirm ionic structure and thermal stability up to 165 deg C. (author)

  20. BWR radiation buildup control with ionic zinc

    International Nuclear Information System (INIS)

    Marble, W.J.; Wood, C.J.; Leighty, C.E.; Green, T.A.

    1986-01-01

    In 1983 a hypothesis was disclosed which suggested that the presence of ionic zinc in the reactor water of the BWR could reduce radiation buildup. This hypothesis was developed from correlations of plant data, and subsequently, from laboratory experiments which demonstrated clearly that ionic zinc inhibits the corrosion of stainless steel. The benefits of zinc addition have been measured at the Vallecitos Nuclear Center under and EPRI/GE project. Experimentation and analyses have been performed to evaluate the impact of intentional zinc addition on the IGSCC characteristics of primary system materials and on the performance of the nuclear fuel. It has been concluded that no negative effects are expected. The author conclude that the intentional addition of ionic zinc to the BWR reactor water at a concentration of approximately 10 ppb will provide major benefits in controlling the Co-60 buildup on primary system stainless steel surfaces. The intentional addition of zinc is now a qualified technique for use in BWRs

  1. Correlations between phase behaviors and ionic conductivities of (ionic liquid + alcohol) systems

    International Nuclear Information System (INIS)

    Park, Nam Ku; Bae, Young Chan

    2010-01-01

    To understand the basic properties of ionic liquids (ILs), we examined the phase behavior and ionic conductivity characteristics using various compositions of different ionic liquids (1-ethyl-3-methylimidazolium hexafluorophosphate [emim] [PF6] and 1-benzyl-3-methylimidazolium hexafluorophosphate [bzmim] [PF6]) in several different alcohols (ethanol, propanol, 1-butanol, 2-butanol, and hexanol). We conducted a systematic study of the impact of different factors on the phase behavior of imidazolium-based ionic liquids in alcohols. Using a new experimental method with a liquid electrolyte system, we observed that the ionic conductivity of the ionic liquid/alcohol was sensitive to the surrounding temperature. We employed Chang et al.'s thermodynamic model [Chang et al. (1997, 1998) ] based on the lattice model. The obtained co-ordinated unit parameter from this model was used to describe the phase behavior and ionic conductivities of the given system. Good agreement with experimental data of various alcohol and ILs systems was obtained in the range of interest.

  2. Lattice mechanics of ionic crystals - unified study

    International Nuclear Information System (INIS)

    Sengupta, S.; Roy, D.; Basu, A.N.

    1979-01-01

    The up-to-date situation in the understanding of the mechanical properties of ionic solids is reviewed. These properties are determined by the Born-Oppenheimer (B-O) potential energy function. For ionic crystals this potential energy function can be written down with some precision. To keep the expression tractable, the dominant electron deformation, the dipolar deformation, is treated as an adiabatic variable and the energy then becomes a function of both the nuclear coordinates and the ionic dipole moments. All the well known models for ionic crystals are discussed in terms of the energy expression they imply. This makes the comparison straight forward and brings out the essential difference between the models clearly. Next various quantum mechanical treatments for ionic crystals are reviewed. An attempt is made to obtain the B-O potential energy expression using a Heitler-London approach. By comparing the various models one can arrive at some definitive conclusions about the degree of validity and the assumptions underlying these models. Finally a comprehensive review of the results of actual computation on various ionic crystals done by different authors is undertaken. The crucial quantitative results are examined and the success and shortcoming of each calculation are critically analysed. The guiding principle in this part is the unified approach. i.e. to see how far a model with a given set of parameters accounts for both the dynamic and static properties. The discussion is divided in three sections for crystals with sodium chloride, cesium chloride and zinc sulfide structures. Outstanding problems and difficulties in the present understanding are pointed out. (auth.)

  3. Thermoelectric Generators Based on Ionic Liquids

    Science.gov (United States)

    Laux, Edith; Uhl, Stefanie; Jeandupeux, Laure; López, Pilar Pérez; Sanglard, Pauline; Vanoli, Ennio; Marti, Roger; Keppner, Herbert

    2018-06-01

    Looking at energy harvesting using body or waste heat for portable electronic or on-board devices, Ionic liquids are interesting candidates as thermoactive materials in thermoelectric generators (TEGs) because of their outstanding properties. Two different kinds of ionic liquid, with alkylammonium and choline as cations, were studied, whereby different anions and redox couples were combined. This study focussed on the intention to find non-hazardous and environmentally friendly ionic liquids for TEGs to be selected among the thousands that can potentially be used. Seebeck coefficients (SEs) as high as - 15 mV/K were measured, in a particular case for an electrode temperature difference of 20 K. The bottleneck of our TEG device is still the abundance of negative SE liquids matching the internal resistance with the existing positive SE-liquids at series connections. In this paper, we show further progress in finding increased negative SE liquids. For current extraction from the TEG, the ionic liquid must be blended with a redox couple, allowing carrier exchange in a cyclic process under a voltage which is incuced by the asymmetry of the generator in terms of hot and cold electrodes. In our study, two types of redox pairs were tested. It was observed that a high SE of an ionic liquid/redox blend is not a sufficient condition for high power output. It appears that more complex effects between the ionic liquid and the electrode determine the magnitude of the final current/power output. The physico-chemical understanding of such a TEG cell is not yet available.

  4. Functional ionic liquids; Funktionelle ionische Fluessigkeiten

    Energy Technology Data Exchange (ETDEWEB)

    Baecker, Tobias

    2012-07-01

    In the thesis at hand, new functional ionic liquids were investigated. Main focus was attended to their structure property relations and the structural features leading to a decrease of the melting point. New compounds of the type 1-butyl-3-methylimidazolium tris(N,Ndialkyldithiocarbamato) uranylate with variously substituated dithiocarbamato ligands were synthesized and characterized. Ligands with asymmetrical substitution pattern proved to be most suitable for ionic liquid formation. The single-crystal X-ray structures revealed the interactions in the solid state. Here, the first spectroscopic investigation of the U-S bond in sulfur donated uranyl complexes, up to now only observed in single-crystal X-ray structures, is presented, and the participation of the uranium f-orbitals is shown by theoretical calculations. Electrochemical investigations showed the accessibility of the respective U{sup V}O{sub 2}{sup +} compounds. As well, ionic liquids with [FeCl{sub 4}]{sup -} and [Cl{sub 3}FeOFeCl{sub 3}]{sup 2-} as anion were synthesized. Both of these anions contain high-spin Fe(III) centres in distorted tetrahedral environment, but exhibit different magnetic behaviour. The tetrachloroferrates show the usual paramagnetism, the m-oxobis(trichloroferrate) exhibits unexpectedly strong antiferromagnetic coupling, as was observed by NMR experiments and susceptibility measurements. To investigate structure-property relations in functionalized ionic liquids, a set of protic, primary alkylammonium and aprotic, quarternary trimethylalkylammonium based ionic liquids was synthesized, and characterized. The length of the alkyl chain was systematically varied, and all compounds were synthesized with and without hydroxyl group, as well as formate and bis(triflyl)amide salts, aiming at getting insight into the influence of the different structure parts on the respective ionic liquid's properties.

  5. Effect of ionic strength on the kinetics of ionic and micellar reactions in aqueous solution

    International Nuclear Information System (INIS)

    Dung, M.H.; Kozak, J.J.

    1982-01-01

    The effect of electrostatic forces on the rate of reaction between ions in aqueous solutions of intermediate ionic strength is studied in this paper. We consider the kinetics of reactions involving simple ionic species (1--1 and 2--2 electrolyte systems) as well as kinetic processes mediated by the presence of micellar ions (or other charged organizates). In the regime of ionic strength considered, dielectric saturation of the solvent in the vicinity of the reacting ions must be taken into account and this is done by introducing several models to describe the recovery of the solvent from saturation to its continuum dielectric behavior. To explore the effects of ion size, charge number, and ionic strength on the overall rate constant for the process considered, we couple the traditional theory of ionic reactions in aqueous solution with calculations of the electrostatic potential obtained via solution of the nonlinear Poisson--Boltzmann equation. The great flexibility of the nonlinear Poisson--Boltzmann theory allows us to explore quantitatively the influence of each of these effects, and our simulations show that the short-range properties of the electrostatic potential affect primarily kinetically controlled processes (to varying degrees, depending on the ionic system considered) whereas the down-range properties of the potential play a (somewhat) greater role in influencing diffusion-controlled processes. A detailed examination is made of ionic strength effects over a broad range of ionic concentrations. In the regime of low ionic strength, the limiting slope and intercept of the curve describing the dependence of log k/sub D/ on I/sup 1/2//(1+I/sup 1/2/) may differ considerably from the usual Debye--Hueckel limiting relations, depending on the particular model chosen to describe local saturation effects

  6. Computationally Efficient Prediction of Ionic Liquid Properties

    DEFF Research Database (Denmark)

    Chaban, V. V.; Prezhdo, O. V.

    2014-01-01

    Due to fundamental differences, room-temperature ionic liquids (RTIL) are significantly more viscous than conventional molecular liquids and require long simulation times. At the same time, RTILs remain in the liquid state over a much broader temperature range than the ordinary liquids. We exploit...... to ambient temperatures. We numerically prove the validity of the proposed concept for density and ionic diffusion of four different RTILs. This simple method enhances the computational efficiency of the existing simulation approaches as applied to RTILs by more than an order of magnitude....

  7. Steven's orbital reduction factor in ionic clusters

    Science.gov (United States)

    Gajek, Z.; Mulak, J.

    1985-11-01

    General expressions for reduction coefficients of matrix elements of angular momentum operator in ionic clusters or molecular systems have been derived. The reduction in this approach results from overlap and covalency effects and plays an important role in the reconciling of magnetic and spectroscopic experimental data. The formulated expressions make possible a phenomenological description of the effect with two independent parameters for typical equidistant clusters. Some detailed calculations also suggest the possibility of a one-parameter description. The results of these calculations for some ionic uranium compounds are presented as an example.

  8. Applications of ionic liquids in polymer science and technology

    CERN Document Server

    2015-01-01

    This book summarizes the latest knowledge in the science and technology of ionic liquids and polymers in different areas. Ionic liquids (IL) are actively being investigated in polymer science and technology for a number of different applications. In the first part of the book the authors present the particular properties of ionic liquids as speciality solvents. The state-of-the art in the use of ionic liquids in polymer synthesis and modification reactions including polymer recycling is outlined. The second part focuses on the use of ionic liquids as speciality additives such as plasticizers or antistatic agents.  The third part examines the use of ionic liquids in the design of functional polymers (usually called polymeric ionic liquids (PIL) or poly(ionic liquids)). Many important applications in diverse scientific and industrial areas rely on these polymers, like polymer electrolytes in electrochemical devices, building blocks in materials science, nanocomposites, gas membranes, innovative anion sensitive...

  9. Physical Chemistry of Reaction Dynamics in Ionic Liquid

    Energy Technology Data Exchange (ETDEWEB)

    Maroncelli, Mark [Pennsylvania State Univ., University Park, PA (United States)

    2016-10-02

    Work completed over the past year mainly involves finishing studies related to solvation dynamics in ionic liquids, amplifying and extending our initial PFG-NMR work on solute diffusion, and learning how to probe rotational dynamics in ionic liquids.

  10. Clarifying atomic weights: A 2016 four-figure table of standard and conventional atomic weights

    Science.gov (United States)

    Coplen, Tyler B.; Meyers, Fabienne; Holden, Norman E.

    2017-01-01

    To indicate that atomic weights of many elements are not constants of nature, in 2009 and 2011 the Commission on Isotopic Abundances and Atomic Weights (CIAAW) of the International Union of Pure and Applied Chemistry (IUPAC) replaced single-value standard atomic weight values with atomic weight intervals for 12 elements (hydrogen, lithium, boron, carbon, nitrogen, oxygen, magnesium, silicon, sulfur, chlorine, bromine, and thallium); for example, the standard atomic weight of nitrogen became the interval [14.00643, 14.00728]. CIAAW recognized that some users of atomic weight data only need representative values for these 12 elements, such as for trade and commerce. For this purpose, CIAAW provided conventional atomic weight values, such as 14.007 for nitrogen, and these values can serve in education when a single representative value is needed, such as for molecular weight calculations. Because atomic weight values abridged to four figures are preferred by many educational users and are no longer provided by CIAAW as of 2015, we provide a table containing both standard atomic weight values and conventional atomic weight values abridged to four figures for the chemical elements. A retrospective review of changes in four-digit atomic weights since 1961 indicates that changes in these values are due to more accurate measurements over time or to the recognition of the impact of natural isotopic fractionation in normal terrestrial materials upon atomic weight values of many elements. Use of the unit “u” (unified atomic mass unit on the carbon mass scale) with atomic weight is incorrect because the quantity atomic weight is dimensionless, and the unit “amu” (atomic mass unit on the oxygen scale) is an obsolete term: Both should be avoided.

  11. Ionic systems in materials research : new materials and processes based on ionic polymerizations and/or ionic liquids

    NARCIS (Netherlands)

    Guerrero-Sanchez, C.A.

    2007-01-01

    Systems based on ionic interactions are usually related to reversible processes and/or transitory chemical states and, nowadays, they are believed to be key factors for the understanding and for the development of processes in several branches of chemistry and materials research. During the last

  12. The potential for ionic liquid electrolytes to stabilise the magnesium interface for magnesium/air batteries

    International Nuclear Information System (INIS)

    Khoo, Timothy; Howlett, Patrick C.; Tsagouria, Maureen; MacFarlane, Douglas R.; Forsyth, Maria

    2011-01-01

    Magnesium/air batteries are a possible high-energy density power source that, to date, have not received strong commercial interest due to issues with the corrosion of the magnesium and evaporation of the electrolyte. In this work we report on the use of ionic liquid based electrolytes to stabilise the metal/electrolyte interface and their impact on the electrochemical performance. Galvanostatic measurements indicate that the water content of the ionic liquid electrolyte plays an important role in the cell discharge characteristics. Surface characterisation using EIS, ATR-FTIR and powder diffraction examined the unique properties of the surface film formed on the magnesium anode.

  13. The role of upstream distal electrodes in mitigating electrochemical degradation of ionic liquid ion sources

    Science.gov (United States)

    Brikner, Natalya; Lozano, Paulo C.

    2012-11-01

    Ionic liquid ion sources produce molecular ions from micro-tip emitters wetted with room-temperature molten salts. When a single ion polarity is extracted, counterions accumulate and generate electrochemical reactions that limit the source lifetime. The dynamics of double layer formation are reviewed and distal electrode contacts are introduced to resolve detrimental electrochemical decomposition effects at the micro-tip apex. By having the emitter follow the ionic liquid potential, operation can be achieved for an extended period of time with no apparent degradation of the material, indicating that electrochemistry can be curtailed and isolated to the upstream distal electrode.

  14. Electroresistance effect in gold thin film induced by ionic-liquid-gated electric double layer

    International Nuclear Information System (INIS)

    Nakayama, Hiroyasu; Ohtani, Takashi; Fujikawa, Yasunori; Ando, Kazuya; Saitoh, Eiji; Ye, Jianting; Iwasa, Yoshihiro

    2012-01-01

    Electroresistance effect was detected in a metallic thin film using ionic-liquid-gated electric-double-layer transistors (EDLTs). We observed reversible modulation of the electric resistance of a Au thin film. In this system, we found that an electric double layer works as a nanogap capacitor with 27 (-25) MV cm -1 of electric field by applying only 1.7 V of positive (negative) gate voltage. The experimental results indicate that the ionic-liquid-gated EDLT technique can be used for controlling the surface electronic states on metallic systems. (author)

  15. Rendering high charge density of states in ionic liquid-gated MoS 2 transistors

    NARCIS (Netherlands)

    Lee, Y.; Lee, J.; Kim, S.; Park, H.S.

    2014-01-01

    We investigated high charge density of states (DOS) in the bandgap of MoS2 nanosheets with variable temperature measurements on ionic liquid-gated MoS2 transistors. The thermally activated charge transport indicates that the electrical current in the two-dimensional MoS 2 nanosheets under high

  16. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  17. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J

    2011-01-01

    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  18. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    A nanoscale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon-atom interactions . A neutral - atom platform based on this microfabrication technology will be prealigned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano-waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  19. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

    This book presents reviews by leading experts in the field covering areas of research at the forefront of atomic spectroscopy. Topics considered include the k ordering of atomic structure, multiconfiguration Hartree-Fock calculations for complex atoms, new methods in high-resolution laser spectroscopy, resonance ionization spectroscopy (inert atom detection), trapped ion spectroscopy, high-magnetic-field atomic physics, the effects of magnetic and electric fields on highly excited atoms, x rays from superheavy collision systems, recoil ion spectroscopy with heavy ions, investigations of superheavy quasi-atoms via spectroscopy of electron rays and positrons, impact ionization by fast projectiles, and amplitudes and state parameters from ion- and atom-atom excitation processes

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  1. Ionic liquid – Assisted emulsion polymerization of aniline in organic medium

    Energy Technology Data Exchange (ETDEWEB)

    Calheiros, Loan F. [Universidade Federal do Rio de Janeiro, Instituto de Macromoléculas, 21941-598, Rio de Janeiro (Brazil); Soares, Bluma G., E-mail: bluma@metalmat.ufrj.br [Universidade Federal do Rio de Janeiro, PEMM-COPPE, Centro de Tecnologia, 21941-972, Rio de Janeiro (Brazil); Universidade Federal do Rio de Janeiro, Instituto de Macromoléculas, 21941-598, Rio de Janeiro (Brazil); Barra, Guilherme M.O. [Universidade Federal de Santa Catarina, Mechanical Engineering Department, Florianópolis, SC (Brazil); Livi, Sébastien [Université de Lyon, F-69003, Lyon (France); INSA Lyon, F-69621, Villeurbanne (France); CNRS, UMR 5223, Ingénierie des Matériaux Polymères (France)

    2016-08-15

    Polyaniline doped with dodecylbenzene sulfonic acid (PAni.DBSA) with different conductivities and morphologies was prepared by inverted emulsion polymerization, in toluene using ammonium peroxydisulfate as the oxidizing agent, in the presence of two different imidazolium – based ionic liquids, such as, 1-methyl-3-butyl imidazolium tetrafluorate (bmim.BF{sub 4}) and 1-(11-carboxyundecyl)-3-methylimidazolium bromide (mimC{sub 10}COOH.Br). The influence of ionic liquid on the morphology and particle size of formed PAni.DBSA samples was investigated by field emission - scanning electron microscopy (FEG-SEM) and dynamic light scattering (DLS) measurements. Ultraviolet–visible measurements were also employed to confirm the structure of the conducting polymer. PAni.DBSA samples were also characterized by thermogravimetric analysis, cyclic voltammetry and X-ray photoelectron spectroscopy (XPS). PAni.DBSA samples prepared in the presence of ionic liquids have shown improved dispersability in epoxy resin as indicated by optical micrograph. - Highlights: • Imidazolium-based ionic liquids as soft templates for polyaniline synthesis. • PAni with higher conductivity and different morphologies was achieved in the presence of IL. • Good IL/aniline salt interaction resulted in confinement inside PAni particles. • IL confinement confirmed by TGA and XPS analyses. • Excellent dispersability of PAni. DBSA prepared with ionic liquids, in epoxy matrix.

  2. Full characterization of polypyrrole thin films electrosynthesized in room temperature ionic liquids, water or acetonitrile

    International Nuclear Information System (INIS)

    Viau, L.; Hihn, J.Y.; Lakard, S.; Moutarlier, V.; Flaud, V.; Lakard, B.

    2014-01-01

    Highlights: • Polypyrrole films were electrodeposited from three room temperature ionic liquids. • Polymer films were characterized using many surface analysis techniques. • The incorporation of anions and/or cations inside the polymer films was evidenced. • The influence of the ionic liquid on the polymer properties was deeply studied. - Abstract: Pyrrole was electrochemically oxidized in two conventional media (water and acetonitrile) and in three room temperature ionic liquids: 1-butyl-3-methylimidazolium hexafluorophosphate, 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, and 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide. Infrared and Raman Spectroscopies confirmed the formation of polypyrrole by electropolymerization but were unable to demonstrate the presence of anions in the polymer films. The use of ionic liquids as growth media resulted in polymer films having a good electrochemical activity. The difference of activity from one polymer film to the other was mainly attributed to the difference of viscosity between the solvents used. The morphological features of the polypyrrole films were also fully studied. Profilometric measurements demonstrated that polymer films grown, at the same potential, in ionic liquids were thinner and had a smaller roughness than those grown in other solvents. Atomic Force Microscopy showed that polypyrrole films had nearly similar micrometric nodular structure whatever the growth medium even if some differences of porosity and homogeneity were observed using Scanning Electron Microscopy. The incorporation of counter-anions at the top surface of the films was finally evidenced by X-ray Photoelectron Spectroscopy. These anions were also incorporated inside the polymer film with a uniform distribution as shown by Glow Discharge Optical Emission Spectroscopy

  3. Synthetic Organic Electrochemistry in Ionic Liquids: The Viscosity Question

    Directory of Open Access Journals (Sweden)

    Scott T. Handy

    2011-07-01

    Full Text Available Ionic liquids are obvious candidates for use in electrochemical applications due to their ionic character. Nevertheless, relatively little has been done to explore their application in electrosynthesis. We have studied the Shono oxidation of arylamines and carbamates using ionic liquids as recyclable solvents and have noted that the viscosity of the medium is a major problem, although with the addition of sufficient co-solvent, good results and excellent recovery and recycling of the ionic liquid can be achieved.

  4. Application of Ionic Liquids in Amperometric Gas Sensors.

    Science.gov (United States)

    Gębicki, Jacek; Kloskowski, Adam; Chrzanowski, Wojciech; Stepnowski, Piotr; Namiesnik, Jacek

    2016-01-01

    This article presents an analysis of available literature data on metrological parameters of the amperometric gas sensors containing ionic liquids as an electrolyte. Four mechanism types of signal generation in amperometric sensors with ionic liquid are described. Moreover, this article describes the influence of selected physico-chemical properties of the ionic liquids on the metrological parameters of these sensors. Some metrological parameters are also compared for amperometric sensors with GDE and SPE electrodes and with ionic liquids for selected analytes.

  5. Ionic Liquids as Extraction Media for Metal Ions

    Science.gov (United States)

    Hirayama, Naoki

    In solvent extraction separation of metal ions, recently, many researchers have investigated possible use of hydrophobic ionic liquids as extraction media instead of organic solvents. Ionic liquids are salts of liquid state around room temperature and can act not only as solvents but also as ion-exchangers. Therefore, the extraction mechanism of metal ions into ionic liquids is complicated. This review presents current overview and perspective on evaluation of nature of hydrophobic ionic liquids as extraction media for metal ions.

  6. PEG-bis phosphonic acid based ionic supramolecular structures

    DEFF Research Database (Denmark)

    Gonzalez, Lidia; Skov, Anne Ladegaard; Hvilsted, Søren

    2014-01-01

    . The resulting ionic assemblies are very comprehensively characterized by ATR-FTIR, proton, and carbon-13 NMR spectroscopy that unequivocally demonstrate the ionic network formation through ammonium phophonates. The resulting salt and ionic networks are additionally analyzed by differential scanning calorimetry...... and thermogravimetric analysis. The conclusion is that mixing the virgin components at room temperature spontaneously form either a salt or ionic supramolecular networks. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim....

  7. Anion influence on thermophysical properties of ionic liquids: 1-butylpyridinium tetrafluoroborate and 1-butylpyridinium triflate.

    Science.gov (United States)

    Bandrés, Isabel; Royo, Félix M; Gascón, Ignacio; Castro, Miguel; Lafuente, Carlos

    2010-03-18

    The thermophysical properties of two pyridinium-based ionic liquids, 1-butylpyridinium tetrafluoroborate and 1-butylpyridinium triflate, have been measured. Thus, densities, refractive indices, speeds of sound, viscosities, surface tensions, isobaric molar heat capacities, and thermal properties have been experimentally determined over a wide range of temperatures. The comparison of the properties of the two ionic liquids has allowed us to analyze in detail the anion influence. Moreover, useful derived properties have been calculated from the results. On the other hand, the influence of the lack of a substituent in the cation has been evaluated when properties of 1-butylpyridinium tetrafluoroborate have been contrasted to those of 1-butyl-n-methylpyridinium tetrafluoroborate, (n = 2, 3, or 4). The study has been carried out paying special attention to interactions between ions in order to elucidate the desired relationship between properties and structural characteristics of ionic liquids.

  8. Atomic Fisher information versus atomic number

    International Nuclear Information System (INIS)

    Nagy, A.; Sen, K.D.

    2006-01-01

    It is shown that the Thomas-Fermi Fisher information is negative. A slightly more sophisticated model proposed by Gaspar provides a qualitatively correct expression for the Fisher information: Gaspar's Fisher information is proportional to the two-third power of the atomic number. Accurate numerical calculations show an almost linear dependence on the atomic number

  9. Ultrasonic-energy enhance the ionic liquid-based dual microextraction to preconcentrate the lead in ground and stored rain water samples as compared to conventional shaking method.

    Science.gov (United States)

    Nizamani, Sooraj; Kazi, Tasneem G; Afridi, Hassan I

    2018-01-01

    An efficient preconcentration technique based on ultrasonic-assisted ionic liquid-based dual microextraction (UA-ILDµE) method has been developed to preconcentrate the lead (Pb +2 ) in ground and stored rain water. In the current proposed method, Pb +2 was complexed with a chelating agent (dithizone), whereas an ionic liquid (1-butyl-3-methylimidazolium hexafluorophosphate) was used for extraction purpose. The ultrasonic irradiation and electrical shaking system were applied to enhance the dispersion and extraction of Pb +2 complex in aqueous samples. For second phase, dual microextraction (DµE phase), the enriched Pb +2 complex in ionic liquid, extracted back into the acidic aqueous solution and finally determined by flame atomic absorption spectrometry. Some major analytical parameters that influenced the extraction efficiency of developed method, such as pH, concentration of ligand, volume of ionic liquid and samples, time of shaking in thermostatic electrical shaker and ultrasonic bath, effect of back extracting HNO 3 volume, matrix effect, centrifugation time and rate were optimized. At the sample volume of 25mL, the calculated preconcentration factor was 62.2. The limit of detection of proposed procedure for Pb +2 ions was found to be 0.54μgL -1 . The validation of developed method was performed by the analysis of certified sample of water SRM 1643e and standard addition method in a real water sample. The extraction recovery of Pb +2 was enhanced≥2% with shaking time of 80s in ultrasonic bath as compared to used thermostatic electrical shaker, where for optimum recovery up to 10min was required. The developed procedure was successfully used for the enrichment of Pb +2 in ground and stored rain water (surface water) samples of an endemic region of Pakistan. The resulted data indicated that the ground water samples were highly contaminated with Pb +2 , while some of the surface water samples were also have higher values of Pb +2 than permissible limit of

  10. Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials.

    Science.gov (United States)

    França, João M P; Nieto de Castro, Carlos A; Pádua, Agílio A H

    2017-07-05

    We used molecular dynamics simulation to study the effect of suspended carbon nanomaterials, nanotubes and graphene sheets, on the thermal conductivity of ionic liquids, an issue related to understanding the properties of nanofluids. One important aspect that we developed is an atomistic model of the interactions between the organic ions and carbon nanomaterials, so we did not rely on existing force fields for small organic molecules or assume simple combining rules to describe the interactions at the liquid/material interface. Instead, we used quantum calculations with a density functional suitable for non-covalent interactions to parameterize an interaction model, including van der Waals terms and also atomic partial charges on the materials. We fitted a n-m interaction potential function with n values of 9 or 10 and m values between 5 and 8, so a 12-6 Lennard-Jones function would not fit the quantum calculations. For the atoms of ionic liquids and carbon nanomaterials interacting among themselves, we adopted existing models from the literature. We studied the imidazolium ionic liquids [C 4 C 1 im][SCN], [C 4 C 1 im][N(CN) 2 ], [C 4 C 1 im][C(CN) 3 ] and [C 4 C 1 im][(CF 3 SO 2 ) 2 N]. Attraction is stronger for cations (than for anions) above and below the π-system of the nanomaterials, whereas anions show stronger attraction for the hydrogenated edges. The ordering of ions around and inside (7,7) and (10,10) single-walled nanotubes, and near a stack of graphene sheets, was analysed in terms of density distribution functions. We verified that anions are found, as well as cations, in the first interfacial layer interacting with the materials, which is surprising given the interaction potential surfaces. The thermal conductivity of the ionic liquids and of composite systems containing one nanotube or one graphene stack in suspension was calculated using non-equilibrium molecular dynamics. Thermal conductivity was calculated along the axis of the nanotube and

  11. Atomic-fluorescence spectrophotometry

    International Nuclear Information System (INIS)

    Bakhturova, N.F.; Yudelevich, I.G.

    1975-01-01

    Atomic-fluorescence spectrophotometry, a comparatively new method for the analysis of trace quantities, has developed rapidly in the past ten years. Theoretical and experimental studies by many workers have shown that atomic-fluorescence spectrophotometry (AFS) is capable of achieving a better limit than atomic absorption for a large number of elements. The present review examines briefly the principles of atomic-fluorescence spectrophotometry and the types of fluorescent transition. The excitation sources, flame and nonflame atomizers, used in AFS are described. The limits of detection achieved up to the present, using flame and nonflame methods of atomization are given

  12. Determination of first ionization potential of samarium atom using Rydberg series convergence

    International Nuclear Information System (INIS)

    Jayasekharan, T.; Razvi, M.A.N.; Bhale, G.L.

    1999-01-01

    The study of Rydberg states has recently received more attention partially because an efficient isotope selective ionization is possible via these states. In addition, their investigation provides useful information on the atomic structure. An electron in a shell with a high principal quantum number is a sensitive probe for the interaction with the ionic core of the atom. Measurements of these Rydberg levels give valuable data on quantum defects, anomalies in fine structure splitting, polarizabilities, configuration interactions, ionization potentials etc

  13. Nanomechanics of layer-by-layer polyelectrolyte complexes: a manifestation of ionic cross-links and fixed charges.

    Science.gov (United States)

    Han, Biao; Chery, Daphney R; Yin, Jie; Lu, X Lucas; Lee, Daeyeon; Han, Lin

    2016-01-28

    This study investigates the roles of two distinct features of ionically cross-linked polyelectrolyte networks - ionic cross-links and fixed charges - in determining their nanomechanical properties. The layer-by-layer assembled poly(allylamine hydrochloride)/poly(acrylic acid) (PAH/PAA) network is used as the model material. The densities of ionic cross-links and fixed charges are modulated through solution pH and ionic strength (IS), and the swelling ratio, elastic and viscoelastic properties are quantified via an array of atomic force microscopy (AFM)-based nanomechanical tools. The roles of ionic cross-links are underscored by the distinctive elastic and viscoelastic nanomechanical characters observed here. First, as ionic cross-links are highly sensitive to solution conditions, the instantaneous modulus, E0, exhibits orders-of-magnitude changes upon pH- and IS-governed swelling, distinctive from the rubber elasticity prediction based on permanent covalent cross-links. Second, ionic cross-links can break and self-re-form, and this mechanism dominates force relaxation of PAH/PAA under a constant indentation depth. In most states, the degree of relaxation is >90%, independent of ionic cross-link density. The importance of fixed charges is highlighted by the unexpectedly more elastic nature of the network despite low ionic cross-link density at pH 2.0, IS 0.01 M. Here, the complex is a net charged, loosely cross-linked, where the degree of relaxation is attenuated to ≈50% due to increased elastic contribution arising from fixed charge-induced Donnan osmotic pressure. In addition, this study develops a new method for quantifying the thickness of highly swollen polymer hydrogel films. It also underscores important technical considerations when performing nanomechanical tests on highly rate-dependent polymer hydrogel networks. These results provide new insights into the nanomechanical characters of ionic polyelectrolyte complexes, and lay the ground for further

  14. Ionic liquid containing hydroxamate and N-alkyl sulfamate ions

    Science.gov (United States)

    Friesen, Cody A.; Wolfe, Derek; Johnson, Paul Bryan

    2016-03-15

    Embodiments of the invention are related to ionic liquids and more specifically to ionic liquids used in electrochemical metal-air cells in which the ionic liquid includes a cation and an anion selected from hydroxamate and/or N-alkyl sulfamate anions.

  15. Preparation of curcumin nanoparticle by using reinforcement ionic gelation technique

    Science.gov (United States)

    Suryani, Halid, Nur Hatidjah Awaliyah; Akib, Nur Illiyyin; Rahmanpiu, Mutmainnah, Nina

    2017-05-01

    Curcumin, a polyphenolic compound present in curcuma longa has a wide range of activities including anti-inflammatory properties. The potency of curcumin is limited by its poor oral bioavailability because of its poor solubility in aqueous. Various methods have been tried to solve the problem including its encapsulation into nanoparticle. The aim of this study is to develop curcumin nanoparticle by using reinforcement ionic gelation technique and to evaluate the stability of curcumin nanoparticles in gastrointestinal fluid. Curcumin nanoparticles were prepared by using reinforcement ionic gelation technique with different concentrations of chitosan, trypolyphosphate, natrium alginate and calcium chloride. Curcumin nanoparticles were then characterized including particle size and zeta potential by using particle size analyzer and morphology using a transmission electron microscope, entrapment efficiency using UV-Vis Spectrophotometer and chemical structure analysis by Infra Red Spectrophotometer (FTIR). Furthermore, the stability of curcumin nanoparticles were evaluated on artificial gastric fluid and artificial intestinal fluids by measuring the amount of curcumin released in the medium at a time interval. The result revealed that curcumin nanoparticles can be prepared by reinforcement ionic gelation technique, the entrapment efficiency of curcumin nanoparticles were from 86.08 to 91.41%. The average of particle size was 272.9 nm and zeta potential was 12.05 mV. The morphology examination showed that the curcumin nanoparticles have spherical shape. The stability evaluation of curcumin nanoparticles showed that the nanoparticles were stable on artificial gastric fluid and artificial intestinal fluid. This result indicates that curcumin nanoparticles have the potential to be developed for oral delivery.

  16. Similar nature of ionic imbalances in cardiovascular and renal disorders

    International Nuclear Information System (INIS)

    Shahid, S.M.; Jawed, M.; Akram, H.; Mahboob, T.

    2004-01-01

    Background: Several studies have reported improper ionic environment in cardiovascular and renal patients but how the diseases are associated on ionic basis is still not clear. Objective: The present study was aimed to investigate sodium and potassium concentrations and their transport abnormalities in cardiovascular and renal patients. Patients and Methods: Thirty patients of various cardiovascular and thirty patients of various renal disorders (53.33% males, 46.67% females) were selected. Erythrocytes were isolated from freshly drawn blood samples, washed and used for the estimation of sodium and potassium levels using flame photometer (Corning 410). Serum sodium and potassium were measured by flame photometer. RBC membranes were prepared for the estimation of Na/sup +/-K/sup +/-ATPase activity in terms of inorganic phosphate released/mg protein/hour. Results: Intra-erythrocyte and serum sodium and potassium concentrations and Na/sup +/-K/sup +/-ATPase activity were different in cardiovascular and renal patients from controls. Intra-erythrocyte sodium level was increased significantly (P<0.01) in cardiovascular patients and non-significantly in renal patients as compared to controls. Na/sup +/-K/sup +/-ATPase activity and serum sodium level were decreased significantly (P<0.01) in both the groups as compared to controls. Serum potassium was found to be decreased significantly (P<0.01) in cardiovascular patients whereas it was raised significantly (P<0.01) in renal patients as compared to control subjects. Conclusion: The results indicated similar nature of ionic and electrolyte imbalances in cardiovascular and renal disorders resulting from impaired Na/sup +/-K/sup +/-ATPase system. Further investigations in the same area, may be of help to establish an understanding of the progression of diseases, associated complications and the preventive steps that should-be taken to arrest the progression of these disorders. (author)

  17. Ionic conduction in polyether-based lithium arylfluorosulfonimide ionic melt electrolytes

    International Nuclear Information System (INIS)

    Herath, Mahesha B.; Creager, Stephen E.; Rajagopal, Rama V.; Geiculescu, Olt E.; DesMarteau, Darryl D.

    2009-01-01

    We report synthesis, characterization and ion transport in polyether-based ionic melt electrolytes consisting of Li salts of low-basicity anions covalently attached to polyether oligomers. Purity of the materials was investigated by HPLC analysis and electrospray ionization mass spectrometry. The highest ionic conductivity of 7.1 x 10 -6 S/cm at 30 deg. C was obtained for the sample consisting of a lithium salt of an arylfluorosulfonimide anion attached to a polyether oligomer with an ethyleneoxide (EO) to lithium ratio of 12. The conductivity order of various ionic melts having different polyether chain lengths suggests that at higher EO:Li ratios the conductivity of the electrolytes at room temperature is determined in part by the amount of crystallization of the polyether portion of the ionic melt.

  18. Semiclassical calculation of ionisation rate for Rydberg helium atoms in an electric field

    International Nuclear Information System (INIS)

    Wang De-Hua

    2011-01-01

    The ionisation of Rydberg helium atoms in an electric field above the classical ionisation threshold has been examined using the semiclassical method, with particular emphasis on discussing the influence of the core scattering on the escape dynamics of electrons. The results show that the Rydberg helium atoms ionise by emitting a train of electron pulses. Unlike the case of the ionisation of Rydberg hydrogen atom in parallel electric and magnetic fields, where the pulses of the electron are caused by the external magnetic field, the pulse trains for Rydberg helium atoms are created through core scattering. Each peak in the ionisation rate corresponds to the contribution of one core-scattered combination trajectory. This fact further illustrates that the ionic core scattering leads to the chaotic property of the Rydberg helium atom in external fields. Our studies provide a simple explanation for the escape dynamics in the ionisation of nonhydrogenic atoms in external fields. (atomic and molecular physics)

  19. High-Pressure Synthesis and Study of NO+NO3− and NO2+NO3− Ionic Solids

    Directory of Open Access Journals (Sweden)

    A. Yu. Kuznetsov

    2009-01-01

    Full Text Available Nitrosonium-nitrate NO+NO3− and dinitrogen pentoxide NO2+NO3− ionic crystals were synthesized by laser heating of a condensed oxygen-rich O2-N2 mixture compressed to different pressures, up to 40 GPa, in a diamond anvil cell (DAC. High-pressure/high-temperature Raman and X-ray diffraction studies of synthesized samples disclosed a transformation of NO+NO3− compound to NO2+NO3− crystal at temperatures above ambient and pressures below 9 GPa. High-pressure experiments revealed previously unreported bands in Raman spectra of NO+NO3− and NO2+NO3− ionic crystals. Structural properties of both ionic compounds are analyzed. Obtained experimental results support a hypothesis of a rotational disorder of NO+ complexes in NO+NO3− and indicate a rotational disorder of ionic complexes in NO2+NO3− solid.

  20. Supported ionic liquid-phase (SILP) catalysis

    DEFF Research Database (Denmark)

    Riisager, Anders; Fehrmann, Rasmus; Wasserscheid, P.

    2005-01-01

    The concept of supported ionic liquid-phase (SILP) catalysis has been demonstrated for gas- and liquid-phase continuous fixed-bed reactions using rhodium phosphine catalyzed hydroformylation of propene and 1-octene as examples. The nature of the support had important influence on both the catalytic...

  1. Ionic conduction in the solid state

    Indian Academy of Sciences (India)

    Unknown

    Li+, its lower weight, ease of handling and its poten- tial use in high energy density batteries. Li2SiO4 is one of the .... that influence the ionic conductivity of a crystal the activation energy is of utmost importance since the .... fraction techniques are commonly employed to elu- cidate the structure features of superionic solids.

  2. High H⁻ ionic conductivity in barium hydride.

    Science.gov (United States)

    Verbraeken, Maarten C; Cheung, Chaksum; Suard, Emmanuelle; Irvine, John T S

    2015-01-01

    With hydrogen being seen as a key renewable energy vector, the search for materials exhibiting fast hydrogen transport becomes ever more important. Not only do hydrogen storage materials require high mobility of hydrogen in the solid state, but the efficiency of electrochemical devices is also largely determined by fast ionic transport. Although the heavy alkaline-earth hydrides are of limited interest for their hydrogen storage potential, owing to low gravimetric densities, their ionic nature may prove useful in new electrochemical applications, especially as an ionically conducting electrolyte material. Here we show that barium hydride shows fast pure ionic transport of hydride ions (H(-)) in the high-temperature, high-symmetry phase. Although some conductivity studies have been reported on related materials previously, the nature of the charge carriers has not been determined. BaH2 gives rise to hydride ion conductivity of 0.2 S cm(-1) at 630 °C. This is an order of magnitude larger than that of state-of-the-art proton-conducting perovskites or oxide ion conductors at this temperature. These results suggest that the alkaline-earth hydrides form an important new family of materials, with potential use in a number of applications, such as separation membranes, electrochemical reactors and so on.

  3. Ionic liquid based multifunctional double network gel

    Science.gov (United States)

    Ahmed, Kumkum; Higashihara, Tomoya; Arafune, Hiroyuki; Kamijo, Toshio; Morinaga, Takashi; Sato, Takaya; Furukawa, Hidemitsu

    2015-04-01

    Gels are a promising class of soft and wet materials with diverse application in tissue engineering and bio-medical purpose. In order to accelerate the development of gels, it is required to synthesize multi-functional gels of high mechanical strength, ultra low surface friction and suitable elastic modulus with a variety of methods and new materials. Among many types of gel ionic gel made from ionic liquids (ILs) could be used for diverse applications in electrochemical devices and in the field of tribology. IL, a promising materials for lubrication, is a salt with a melting point lower than 100 °C. As a lubricant, ILs are characterized by an extremely low vapor pressure, high thermal stability and high ion conductivity. In this work a novel approach of making double network DN ionic gel using IL has been made utilizing photo polymerization process. A hydrophobic monomer Methyl methacrylate (MMA) has been used as a first network and a hydrophobic IL monomer, N,N-diethyl-N-(2-mthacryloylethyl)-N-methylammonium bistrifluoromethylsulfonyl)imide (DEMM-TFSI) has been used as a second network using photo initiator benzophenon and crosslinker triethylene glycol dimethacrylate (TEGDMA). The resulting DN ionic gel shows transparency, flexibility, high thermal stability, good mechanical toughness and low friction coefficient value which can be a potential candidate as a gel slider in different mechanical devices and can open a new area in the field of gel tribology.

  4. SANS analysis of aqueous ionic perfluoropolyether micelles

    CERN Document Server

    Gambi, C M C; Chittofrati, A; Pieri, R; Baglioni, P; Teixeira, J

    2002-01-01

    Preliminary SANS results of ionic chlorine terminated perfluoropolyether micelles in water are given. The experimental spectra have been analyzed by a two-shell ellipsoidal model for the micellar form factor and a screened Coulombic plus hard-sphere repulsion potential for the structure factor. (orig.)

  5. Tilts and Ionic Shifts in Rhombohedral Perovskites

    NARCIS (Netherlands)

    Noheda, Beatriz; Duan, Ning; Cereceda, Noé; Gonzalo, Julio A.

    1998-01-01

    We make a comparative analysis of rhombohedral perovskites (ABO3) with/without oxygen rotations and ionic shifts, within the framework of a generalised effective field approach. We analyse available data on LaAlO3 and LiTaO3 and new data on Zr-rich PZT, examples of three different ways of structural

  6. Mechanistic aspects of ionic reactions in flames

    DEFF Research Database (Denmark)

    Egsgaard, H.; Carlsen, L.

    1993-01-01

    Some fundamentals of the ion chemistry of flames are summarized. Mechanistic aspects of ionic reactions in flames have been studied using a VG PlasmaQuad, the ICP-system being substituted by a simple quartz burner. Simple hydrocarbon flames as well as sulfur-containing flames have been investigated...

  7. Desalination of aqueous media using ionic liquids

    NARCIS (Netherlands)

    2014-01-01

    The present invention relates to a method for extracting metal and/or metalloid ions from an aqueous medium, comprising the steps of: a) mixing the aqueous medium with an ionic liquid comprising an aliphatic carboxylate anion having at least one unsaturated carbon-carbon bond, or and/or with a

  8. Analysis of ionic conductance of carbon nanotubes

    NARCIS (Netherlands)

    Biesheuvel, P.M.; Bazant, M.Z.

    2016-01-01

    We use space-charge (SC) theory (also called the capillary pore model) to describe the ionic conductance, G, of charged carbon nanotubes (CNTs). Based on the reversible adsorption of hydroxyl ions to CNT pore walls, we use a Langmuir isotherm for surface ionization and make calculations as a

  9. Vaporisation of a dicationic ionic liquid.

    Science.gov (United States)

    Lovelock, Kevin R J; Deyko, Alexey; Corfield, Jo-Anne; Gooden, Peter N; Licence, Peter; Jones, Robert G

    2009-02-02

    Highest heat of vaporization yet: The dicationic ionic liquid [C(3)(C(1)Im)(2)][Tf(2)N](2) evaporates as a neutral ion triplet. These neutral ion triplets can then be ionised to form singly and doubly charged ions. The mass spectrum exhibits the dication attached to one remaining anion, and the naked dication itself (see picture).

  10. The use of a long chain ionic liquid in an LiMn2O4 based lithium ion cell

    International Nuclear Information System (INIS)

    Sutto, Thomas E.; Duncan, Teresa T.

    2012-01-01

    A long chain substituted imidazolium ionic liquid, 1,2-dimethyl-3-octylimidazolium bis(trifluoromethanesulfonyl)imide (MMOITFSI), is used as the electrolyte for reversible intercalation of Li into LiMn 2 O 4 . Ionic conductivity measurements indicate that in spite of the longer chain attached to the imidazolium ring, the conductivity for the pure liquid and with 0.5 M LiTFSI present, remains above 1 mS/cm. Cyclic voltammetry revealed high reversibility of Li + into LiMn 2 O 4 in this ionic liquid. Charge/discharge experiments indicated reversible capacity of 115 mAHr/g at a discharge rate of C/6 for 0.5 M Li in MMOITFSI. Higher discharge rates (C/3) resulted in lower capacities (below 100 mAHr/g), most likely due to the higher viscosity of the long chain ionic liquid. Improved discharge rates, of 111 mAHr/g at a higher discharge rate of C/3, were observed when 10 wt% of a short chain ionic liquid, 1,2-dimethyl-3-propylimidazolium bis(trifluoromethanesulfonyl)imide (MMPITFSI), was added to the MMOITFSI. For both the pure MMOITFSI and the ionic liquid blend of MMOITFSI with MMPITFSI, cycle lifetimes showed minimal degradation due to intercalation by the imidazolium cation into the graphite used to enhance the conductivity of the cathode material.

  11. VOC and HAP recovery using ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Michael R. Milota : Kaichang Li

    2007-05-29

    During the manufacture of wood composites, paper, and to a lesser extent, lumber, large amounts of volatile organic compounds (VOCs) such as terpenes, formaldehyde, and methanol are emitted to air. Some of these compounds are hazardous air pollutants (HAPs). The air pollutants produced in the forest products industry are difficult to manage because the concentrations are very low. Presently, regenerative thermal oxidizers (RTOs and RCOs) are commonly used for the destruction of VOCs and HAPs. RTOs consume large amounts of natural gas to heat air and moisture. The combustion of natural gas generates increased CO2 and NOx, which have negative implications for global warming and air quality. The aforementioned problems are addressed by an absorption system containing a room-temperature ionic liquid (RTIL) as an absorbent. RTILs are salts, but are in liquid states at room temperature. RTILs, an emerging technology, are receiving much attention as replacements for organic solvents in industrial processes with significant cost and environmental benefits. Some of these processes include organic synthesis, extraction, and metal deposition. RTILs would be excellent absorbents for exhausts from wood products facilities because of their unique properties: no measurable vapor pressure, high solubility of wide range of organic compounds, thermal stability to 200°C (almost 400°F), and immisciblity with water. Room temperature ionic liquids were tested as possible absorbents. Four were imidizolium-based and were eight phosphonium-based. The imidizolium-based ionic liquids proved to be unstable at the conditions tested and in the presence of water. The phosphonium-based ionic liquids were stable. Most were good absorbents; however, cleaning the contaminates from the ionic liquids was problematic. This was overcome with a higher temperature (120°C) than originally proposed and a very low pressure (1 kPa. Absorption trials were conducted with tetradecy

  12. Chemical Structure and Properties: A Modified Atoms-First, One-Semester Introductory Chemistry Course

    Science.gov (United States)

    Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.

    2015-01-01

    A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…

  13. Photophysical processes of ionic crystals exitation at photosorption and photocatalysis. Fotofizicheskie protsessy vozbuzhdeniya ionnykh kristallov pri fotovozbuzhdenii i fotokatalize

    Energy Technology Data Exchange (ETDEWEB)

    Ryabchuk, V K; Burukina, G V [Leningradskij Gosudarstvennyj Univ., Leningrad (Russian Federation). Nauchno-Issledovatel' skij Fizicheskij Inst.

    1991-06-01

    Processes of photoexcitation of wide-band oxides and alkali-halide crystals (AHC) within intrinsic absorption range, of impurity absorption and surface states and photoinduced colour centers resulting in development of centers of photosorption and photocatalysis are considered. Mechanisms of effect of photosorption of O[sub 2], H[sub 2], CH[sub 4] and other molecules on photostimulated defect formation in oxides and AHC as well as atomic and ionic processes in photosorption and photocatalysis are dicussed.

  14. Ionic conductivity of ternary electrolyte containing sodium salt and ionic liquid

    International Nuclear Information System (INIS)

    Egashira, Minato; Asai, Takahito; Yoshimoto, Nobuko; Morita, Masayuki

    2011-01-01

    Highlights: ► Ternary electrolyte containing NaBF 4 , polyether and ionic liquid has been prepared. ► The conductivity of the electrolytes has been evaluated toward content of ionic liquid. ► The conductivity shows maximum 1.2 mS cm −1 and is varied in relation to solution structure. - Abstract: For the development of novel non-aqueous sodium ion conductor with safety of sodium secondary cell, non-flammable ionic liquid is attractive as electrolyte component. A preliminary study has been carried out for the purpose of constructing sodium ion conducting electrolyte based on ionic liquid. The solubility of sodium salt such as NaBF 4 in ionic liquid is poor, thus the ternary electrolyte has been prepared where NaBF 4 with poly(ethylene glycol) dimethyl ether (PEGDME) as coordination former is dissolved with ionic liquid diethyl methoxyethyl ammonium tetrafluoroborate (DEMEBF 4 ). The maximum conductivity among the prepared solutions, ca. 1.2 mS cm −1 at 25 °C, was obtained when the molar ratio (ethylene oxide unit in PEGDME):NaBF 4 :DEMEBF 4 was 8:1:2. The relationship between the conductivity of the ternary electrolyte and its solution structure has been discussed.

  15. The shape-memory effect in ionic elastomers: fixation through ionic interactions.

    Science.gov (United States)

    González-Jiménez, Antonio; Malmierca, Marta A; Bernal-Ortega, Pilar; Posadas, Pilar; Pérez-Aparicio, Roberto; Marcos-Fernández, Ángel; Mather, Patrick T; Valentín, Juan L

    2017-04-19

    Shape-memory elastomers based on a commercial rubber cross-linked by both ionic and covalent bonds have been developed. The elastomeric matrix was a carboxylated nitrile rubber (XNBR) vulcanized with magnesium oxide (MgO) providing ionic interactions that form hierarchical structures. The so-named ionic transition is used as the unique thermal transition responsible for the shape-memory effect (SME) in these elastomers. These ionic interactions fix the temporary shape due to their behavior as dynamic cross-links with temperature changes. Covalent cross-links were incorporated with the addition of different proportions of dicumyl peroxide (DCP) to the ionic elastomer to establish and recover the permanent shape. In this article, the SME was modulated by modifying the degree of covalent cross-linking, while keeping the ionic contribution constant. In addition, different programming parameters, such as deformation temperature, heating/cooling rate, loading/unloading rate and percentage of tensile strain, were evaluated for their effects on shape-memory behavior.

  16. Comparative Investigation of the Ionicity of Aprotic and Protic Ionic Liquids in Molecular Solvents by using Conductometry and NMR Spectroscopy.

    Science.gov (United States)

    Thawarkar, Sachin; Khupse, Nageshwar D; Kumar, Anil

    2016-04-04

    Electrical conductivity (σ), viscosity (η), and self-diffusion coefficient (D) measurements of binary mixtures of aprotic and protic imidazolium-based ionic liquids with water, dimethyl sulfoxide, and ethylene glycol were measured from 293.15 to 323.15 K. The temperature dependence study reveals typical Arrhenius behavior. The ionicities of aprotic ionic liquids were observed to be higher than those of protic ionic liquids in these solvents. The aprotic ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate, [bmIm][BF4 ], displays 100 % ionicity in both water and ethylene glycol. The protic ionic liquids in both water and ethylene glycol are classed as good ionic candidates, whereas in DMSO they are classed as having a poor ionic nature. The solvation dynamics of the ionic species of the ionic liquids are illustrated on the basis of the (1) H NMR chemical shifts of the ionic liquids. The self-diffusion coefficients D of the cation and anion of [HmIm][CH3 COO] in D2 O and in [D6 ]DMSO are determined by using (1) H nuclei with pulsed field gradient spin-echo NMR spectroscopy. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Ionic thermocurrents and ionic conductivity of solid solutions of SrF2 and YbF3

    NARCIS (Netherlands)

    Meuldijk, J.; Hartog, den H.W.

    1983-01-01

    We report dielectric [ionic thermocurrent (!TC)] experiments and ionic conductivity of cubic solid solutions of the type Sr1-xYbxF2+x. These combined experiments provide us with new information concerning the ionic conductivity mechanisms which play an important role in solid solutions Sr1-xRxF2+x

  18. A Single Atom Antenna

    International Nuclear Information System (INIS)

    Trinter, Florian; Williams, Joshua B; Weller, Miriam; Waitz, Markus; Pitzer, Martin; Voigtsberger, Jörg; Schober, Carl; Kastirke, Gregor; Müller, Christian; Goihl, Christoph; Burzynski, Phillip; Wiegandt, Florian; Wallauer, Robert; Kalinin, Anton; Schmidt, Lothar Ph H; Schöffler, Markus S; Jahnke, Till; Dörner, Reinhard; Chiang, Ying-Chih; Gokhberg, Kirill

    2015-01-01

    Here we demonstrate the smallest possible implementation of an antenna-receiver complex which consists of a single (helium) atom acting as the antenna and a second (neon) atom acting as a receiver. (paper)

  19. Atom chips: mesoscopic physics with cold atoms

    International Nuclear Information System (INIS)

    Krueger, P.; Wildermuth, S.; Hofferberth, S.; Haller, E.; GAllego Garcia, D.; Schmiedmayer, J.

    2005-01-01

    Full text: Cold neutral atoms can be controlled and manipulated in microscopic potentials near surfaces of atom chips. These integrated micro-devices combine the known techniques of atom optics with the capabilities of well established micro- and nanofabrication technology. In analogy to electronic microchips and integrated fiber optics, the concept of atom chips is suitable to explore the domain of mesoscopic physics with matter waves. We use current and charge carrying structures to form complex potentials with high spatial resolution only microns from the surface. In particular, atoms can be confined to an essentially one-dimensional motion. In this talk, we will give an overview of our experiments studying the manipulation of both thermal atoms and BECs on atom chips. First experiments in the quasi one-dimensional regime will be presented. These experiments profit from strongly reduced residual disorder potentials caused by imperfections of the chip fabrication with respect to previously published experiments. This is due to our purely lithographic fabrication technique that proves to be advantageous over electroplating. We have used one dimensionally confined BECs as an ultra-sensitive probe to characterize these potentials. These smooth potentials allow us to explore various aspects of the physics of degenerate quantum gases in low dimensions. (author)

  20. Determination of trace elements in atomic absorption spectrophotometry. Study of the atomic cloud and atom generator. Application to the measurement of physical quantities

    International Nuclear Information System (INIS)

    Hircq, Bernard.

    1976-06-01

    After the description of the absorption cell the principal parameters are studied: argon flow rate in the cell, atomization temperature, cell geometry etc. The technique is applied to the measurement of impurities in uranium after deposition on a carbon filament. The atomic concentration distribution and the dimensions of the cloud generated by a graphite filament are then studied along the axes parallel to the filament and as a function of the various experimental parameters. From the determination of the cloud elevation rate it is possible to calculate the absolute atomic concentration, which allows certain physical quantities to be evaluated: oscillator force, Lorentz Widening, diffusion coefficient... The size and penetration depth of the deposit are then determined with an ionic microprobe and the distribution with a Castaing microprobe. The chemical transformations undergone by the uranium matrix during the heat cycles are studied by the X-ray method [fr

  1. Cold experiment of slag centrifugal granulation by rotary atomizer: Effect of atomizer configuration

    International Nuclear Information System (INIS)

    Wu, Jun-Jun; Wang, Hong; Zhu, Xun; Liao, Qiang; Li, Kai

    2017-01-01

    Centrifugal granulation has recently been employed to produce small blast furnace slag particles, so as to recover the waste heat from the high-temperature molten blast furnace slag. An appropriate atomizer enables centrifugal granulation to become a better cost-effective process for particle production. Thus, increasing emphasis has been placed on influence of atomizer configuration on granulation. In present study, three groups of atomizers were specially designed and the granulation performance of each atomizer was experimentally tested during cold experiments. The influences of atomizer configuration on granulation modes and droplet characteristics were investigated visually. Two modified correlations were proposed to predict the granulating droplet size by means of data fitting. The results indicated that the rotary cup atomizers can inhibit the film formation in contrast to rotary disc atomizer. Moreover, atomizers with outer angle of 90° was capable of producing smaller droplets. The revised correlation as well as the newly-developed correlation including the influence of atomizer configurations, presented in good agreement with the experiment data. In addition, an analysis on atomizer design was conducted to provide a good insight for industrialization. It was recommended to adopt cup-like atomizer in granulation for its ability to produce fine particles with smaller atomizer size.

  2. Quasi-atoms

    International Nuclear Information System (INIS)

    Armbruster, P.

    1976-01-01

    The concept of a quasi-atom is discussed, and several experiments are described in which molecular or quasi-atomic transitions have been observed. X-ray spectra are shown for these experiments in which heavy ion projectiles were incident on various targets and the resultant combined system behaved as a quasi-atom. This rapidly developing field has already given new insight into atomic collision phenomena. (P.J.S.)

  3. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.

    Science.gov (United States)

    Park, Sungnam; Odelius, Michael; Gaffney, Kelly J

    2009-06-04

    The structural and dynamical properties of aqueous ionic solutions influence a wide range of natural and biological processes. In these solutions, water has the opportunity to form hydrogen bonds with other water molecules and anions. Knowing the time scale with which these configurations interconvert represents a key factor to understanding the influence of molecular scale heterogeneity on chemical events in aqueous ionic solutions. We have used ultrafast IR spectroscopy and Car-Parrinello molecular dynamics (CPMD) simulations to investigate the hydrogen bond (H-bond) structural dynamics in aqueous 6 M sodium perchlorate (NaClO4) solution. We have measured the H-bond exchange dynamics between spectrally distinct water-water and water-anion H-bond configurations with 2DIR spectroscopy and the orientational relaxation dynamics of water molecules in different H-bond configurations with polarization-selective IR pump-probe experiments. The experimental H-bond exchange time correlates strongly with the experimental orientational relaxation time of water molecules. This agrees with prior observations in water and aqueous halide solutions, and has been interpreted within the context of an orientational jump model for the H-bond exchange. The CPMD simulations performed on aqueous 6 M NaClO4 solution clearly demonstrate that water molecules organize into two radially and angularly distinct structural subshells within the first solvation shell of the perchlorate anion, with one subshell possessing the majority of the water molecules that donate H-bonds to perchlorate anions and the other subshell possessing predominantly water molecules that donate two H-bonds to other water molecules. Due to the high ionic concentration used in the simulations, essentially all water molecules reside in the first ionic solvation shells. The CPMD simulations also demonstrate that the molecular exchange between these two structurally distinct subshells proceeds more slowly than the H

  4. Degradation of imidazolium-based ionic liquids in aqueous solution using plasma electrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Gao, J.; Chen, L.; He, Y.Y.; Yan, Z.C., E-mail: zcyan@scut.edu.cn; Zheng, X.J.

    2014-01-30

    Highlights: • More than 95% of imidazolium-based ILs was degraded within 120 min by means of PE. • The removal efficiency decreased as the order [Cl]{sup −} > [Br]{sup −} > [Ac]{sup −} ≈ [BF{sub 4}]{sup −}. • [C{sub 2}mim]Cl was the most stable compared to [C{sub 4}mim]Cl and [C{sub 6}mim]Cl. • The initial concentration of ILs was found to affect the degradation efficiency. • The imidazole ring was oxidized and then broken to form small molecular compounds. -- Abstract: A novel method of degrading imidazolium-based ionic liquids (ILs) in wastewater using plasma electrolysis (PE) was proposed. The advantage of the PE method was that the ILs acted as both pollutant and electrolyte in the system. Results indicated that ILs with initial concentrations of 1.0–4.0 g/100 mL readily decomposed under an applied voltage of 600 V within 120 min. The anion and alkyl chain lengths of the ILs, discharge time, and post-treatment time were also found to be significant, and the degradation could be described by pseudo-first-order kinetics. Moreover, the energy efficiency of PE for degradation was calculated. The energy yield was generally higher than 2.0 g/kWh, which is approximately 100 times that of the degradation of methyl orange. The oxygen atom, hydroxyl radicals, and hydrogen peroxide produced by PE were important in the oxidation and cleavage of the ILs, and the degradation pathway of the imidazolium-based ILs was investigated using IC, FT-IR, NMR, and GC–MS techniques.

  5. Molecular mechanics of DNA bricks: in situ structure, mechanical properties and ionic conductivity

    International Nuclear Information System (INIS)

    Slone, Scott Michael; Li, Chen-Yu; Aksimentiev, Aleksei; Yoo, Jejoong

    2016-01-01

    The DNA bricks method exploits self-assembly of short DNA fragments to produce custom three-dimensional objects with subnanometer precision. In contrast to DNA origami, the DNA brick method permits a variety of different structures to be realized using the same library of DNA strands. As a consequence of their design, however, assembled DNA brick structures have fewer interhelical connections in comparison to equivalent DNA origami structures. Although the overall shape of the DNA brick objects has been characterized and found to conform to the features of the target designs, the microscopic properties of DNA brick objects remain yet to be determined. Here, we use the all-atom molecular dynamics method to directly compare the structure, mechanical properties and ionic conductivity of DNA brick and DNA origami structures different only by internal connectivity of their consistituent DNA strands. In comparison to equivalent DNA origami structures, the DNA brick structures are found to be less rigid and less dense and have a larger cross-section area normal to the DNA helix direction. At the microscopic level, the junction in the DNA brick structures are found to be right-handed, similar to the structure of individual Holliday junctions (HJ) in solution, which contrasts with the left-handed structure of HJ in DNA origami. Subject to external electric field, a DNA brick plate is more leaky to ions than an equivalent DNA origami plate because of its lower density and larger cross-section area. Overall, our results indicate that the structures produced by the DNA brick method are fairly similar in their overall appearance to those created by the DNA origami method but are more compliant when subject to external forces, which likely is a consequence of their single crossover design. (paper)

  6. BINDING OF IONIC SURFACTANTS ON OPPOSITELY CHARGED POLYELECTROLYTES OBSERVED BY FLUORESCENCE METHODS

    Institute of Scientific and Technical Information of China (English)

    Zhen Tong; Chao-yang Wang; Bi-ye Ren; Xin-xing Liu; Fang Zeng

    2003-01-01

    Our recent studies concerning the binding of ionic surfactants on oppositely charged polyelectrolytes observed with fluorescence techniques are reviewed. The cationic surfactants cetyltrimethylammonium bromide (CTAB),dodecyltrimethylammonium chloride (DTAC), and nonionic surfactant octaethylene glycol monododecyl ether (C12E8) were allowed to bind on anionic poly(2-acrylamido-2-methylpropanesulfonic acid) (PAMPS) and its pyrene and/or naphthalene labeled copolymers. The relative excimer emission intensity IE/IM of a cationic probe 1-pyrenemethylamine hydrochloride were chosen to monitor the binding process and the conformation change of surfactant-bound polyelectrolytes. The 1:1aggregation of polyelectrolyte-CTAB with respect to the charge was found as long as the CTAB concentration was slightly higher than its critical aggregation concentration (CAC). The intermolecular NRET indicated that the CTAB-bound polyelectrolytes aggregated together through the hydrophobic interaction between the CTAB tails. However, neither 1:1polyelectrolyte-DTAC aggregation nor intermolecular aggregation of DTAC-bound polyelectrolyte was observed owing to its weaker hydrophobicity of 12 carbon atoms in the tail, which is shorter than that of CTAB. As known from the fluorescence results, nonionic surfactant C12E8 did not bind on the anionic polyelectrolytes, but the presence of PAMPS promoted the micelle formation for C12E8 at the CAC slightly below its critical micelle concentration (CMC). The solid complex of dansyl labeled AMPS copolymer-surfactant exhibited a decrease in local polarity with increasing charge density of the polyelectrolyte or with alkane tail length of the surfactant. SAXS suggested a lamella structure for the AMPS copolymersurfactant solid complexes with a long period of 3.87 nm for CTAB and 3.04 nm for DTAC, respectively.

  7. Phase Behavior of Mixtures of Ionic Liquids and Organic Solvents

    DEFF Research Database (Denmark)

    Abildskov, Jens; Ellegaard, Martin Dela; O’Connell, J.P.

    2010-01-01

    A corresponding-states form of the generalized van der Waals equation, previously developed for mixtures of an ionic liquid and a supercritical solute, is here extended to mixtures including an ionic liquid and a solvent (water or organic). Group contributions to characteristic parameters...... are implemented, leading to an entirely predictive method for densities of mixed compressed ionic liquids. Quantitative agreement with experimental data is obtained over wide ranges of conditions. Previously, the method has been applied to solubilities of sparingly soluble gases in ionic liquids and in organic...... solvents. Here we show results for heavier and more-than-sparingly solutes such as carbon dioxide and propane in ionic liquids....

  8. Supported ionic liquids: versatile reaction and separation media

    DEFF Research Database (Denmark)

    Riisager, Anders; Fehrmann, Rasmus; Haumann, Marco

    2006-01-01

    The latest developments in supported ionic liquid phase (SILP) systems for catalysis and separation technology are surveyed. The SILP concept combines the advantages of homogeneous catalysis with heterogeneous process technology, and a variety of reactions have been studied where supported ionic ...... liquid catalysts proved to be more active and selective than common systems. In separation applications the use of supported ionic liquids can facilitate selective transport of substrates across membranes.......The latest developments in supported ionic liquid phase (SILP) systems for catalysis and separation technology are surveyed. The SILP concept combines the advantages of homogeneous catalysis with heterogeneous process technology, and a variety of reactions have been studied where supported ionic...

  9. Atomic Energy Control Act

    International Nuclear Information System (INIS)

    1970-01-01

    This act provides for the establishment of the Atomic Energy Control Board. The board is responsible for the control and supervision of the development, application and use of atomic energy. The board is also considered necessary to enable Canada to participate effectively in measures of international control of atomic energy

  10. Atomic Spectra Database (ASD)

    Science.gov (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  11. Impact of doping on the ionic conductivity of ceria: A comprehensive model

    KAUST Repository

    Wang, Hao

    2013-06-13

    Doped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.

  12. Electronic excitation and ionic dissociation of the vanillin molecule: photoionization with flavor

    International Nuclear Information System (INIS)

    Betancourt, A Moreno; De Souza, G G B; Bernini, R B; Coutinho, L H

    2015-01-01

    The electronic properties of vanillin molecule were investigated by different excitation and ionization techniques. The Ionic fragmentation mechanisms were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation in the valence energy region and the inner and core levels. It was stablished as a general feature that the ruptures related to the oxygen atoms are predominant at all energies. The resonances and ionization potential of the oxygen 1s was also determined by NEXAFS spectra. (paper)

  13. Structure, ionic Conductivity and mobile Carrier Density in Fast Ionic Conducting Chalcogenide Glasses

    International Nuclear Information System (INIS)

    Wenlong Yao

    2006-01-01

    This thesis consists of six sections. The first section gives the basic research background on the ionic conduction mechanism in glass, polarization in the glass, and the method of determining the mobile carrier density in glass. The proposed work is also included in this section. The second section is a paper that characterizes the structure of MI + M 2 S + (0.1 Ga 2 S 3 + 0.9 GeS 2 ) (M = Li, Na, K and Cs) glasses using Raman and IR spectroscopy. Since the ionic radius plays an important role in determining the ionic conductivity in glasses, the glass forming range for the addition of different alkalis into the basic glass forming system 0.1 Ga 2 S 3 + 0.9 GeS 2 was studied. The study found that the change of the alkali radius for the same nominal composition causes significant structure change to the glasses. The third section is a paper that investigates the ionic conductivity of MI + M 2 S + (0.1Ga 2 S 3 + 0.9 GeS 2 ) (M = Li, Na, K and Cs) glasses system. Corresponding to the compositional changes in these fast ionic conducting glasses, the ionic conductivity shows changes due to the induced structural changes. The ionic radius effect on the ionic conductivity in these glasses was investigated. The fourth section is a paper that examines the mobile carrier density based upon the measurements of space charge polarization. For the first time, the charge carrier number density in fast ionic conducting chalcogenide glasses was determined. The experimental impedance data were fitted using equivalent circuits and the obtained parameters were used to determine the mobile carrier density. The influence of mobile carrier density and mobility on the ionic conductivity was separated. The fifth section is a paper that studies the structures of low-alkali-content Na 2 S + B 2 S 3 (x (le) 0.2) glasses by neutron and synchrotron x-ray diffraction. Similar results were obtained both in neutron and synchrotron x-ray diffraction experiments. The results provide direct

  14. Structure, ionic conductivity and mobile carrier density in fast ionic conducting chalcogenide glasses

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Wenlong [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    This thesis consists of six sections. The first section gives the basic research background on the ionic conduction mechanism in glass, polarization in the glass, and the method of determining the mobile carrier density in glass. The proposed work is also included in this section. The second section is a paper that characterizes the structure of MI + M2S + (0.1 Ga2S3 + 0.9 GeS2) (M = Li, Na, K and Cs) glasses using Raman and IR spectroscopy. Since the ionic radius plays an important role in determining the ionic conductivity in glasses, the glass forming range for the addition of different alkalis into the basic glass forming system 0.1 Ga2S3 + 0.9 GeS2 was studied. The study found that the change of the alkali radius for the same nominal composition causes significant structure change to the glasses. The third section is a paper that investigates the ionic conductivity of MI + M2S + (0.1Ga2S3 + 0.9 GeS2) (M = Li, Na, K and Cs) glasses system. Corresponding to the compositional changes in these fast ionic conducting glasses, the ionic conductivity shows changes due to the induced structural changes. The ionic radius effect on the ionic conductivity in these glasses was investigated. The fourth section is a paper that examines the mobile carrier density based upon the measurements of space charge polarization. For the first time, the charge carrier number density in fast ionic conducting chalcogenide glasses was determined. The experimental impedance data were fitted using equivalent circuits and the obtained parameters were used to determine the mobile carrier density. The influence of mobile carrier density and mobility on the ionic conductivity was separated. The fifth section is a paper that studies the structures of low-alkali-content Na2S + B2S3 (x ≤ 0.2) glasses by neutron and synchrotron x-ray diffraction

  15. Active chemisorption sites in functionalized ionic liquids for carbon capture.

    Science.gov (United States)

    Cui, Guokai; Wang, Jianji; Zhang, Suojiang

    2016-07-25

    Development of novel technologies for the efficient and reversible capture of CO2 is highly desired. In the last decade, CO2 capture using ionic liquids has attracted intensive attention from both academia and industry, and has been recognized as a very promising technology. Recently, a new approach has been developed for highly efficient capture of CO2 by site-containing ionic liquids through chemical interaction. This perspective review focuses on the recent advances in the chemical absorption of CO2 using site-containing ionic liquids, such as amino-based ionic liquids, azolate ionic liquids, phenolate ionic liquids, dual-functionalized ionic liquids, pyridine-containing ionic liquids and so on. Other site-containing liquid absorbents such as amine-based solutions, switchable solvents, and functionalized ionic liquid-amine blends are also investigated. Strategies have been discussed for how to activate the existent reactive sites and develop novel reactive sites by physical and chemical methods to enhance CO2 absorption capacity and reduce absorption enthalpy. The carbon capture mechanisms of these site-containing liquid absorbents are also presented. Particular attention has been paid to the latest progress in CO2 capture in multiple-site interactions by amino-free anion-functionalized ionic liquids. In the last section, future directions and prospects for carbon capture by site-containing ionic liquids are outlined.

  16. Hydrogen production from glucose in ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Assenbaum, D.W.; Taccardi, N.; Berger, M.E.M.; Boesmann, A.; Enzenberger, F.; Woelfel, R.; Wasserscheid, P. [Erlangen-Nuernberg Univ. (Germany). Lehrstuhl fuer chemische Reaktionstechnik

    2010-07-01

    technologies suffer from the fact that the overall reaction rates are often restricted by mass and heat transport problems. Lastly, there are severe limitations concerning the feedstock selection as for some important substrates, such as e.g. glucose, the process can only be operated in very diluted systems to avoid rapid tar formation [22,23,24]. In this contribution we describe for the first time a catalytic reaction system producing hydrogen from glucose in astonishingly high selectivities using a single reaction step under very mild conditions. The catalytic reaction system is characterized by its homogeneous nature and comprises a Ru-complex catalyst dissolved and stabilized in an ionic liquid medium. Ionic liquids are salts of melting points below 100 C [25]. These liquid materials have attracted much interest in the last decade as solvents for catalytic reactions [26] and separation technologies (extraction, distillation) [27,28,29,30,31,32]. Besides, these liquids have found industrial applications as process fluids for mechanic [33] and electrochemical applications [34]. Finally, from the pioneering work of Rogers and co-workers, it is known that ionic liquids are able to dissolve significant amounts of water-insoluble biopolymers (such as e.g. cellulose and chitin)[35] and even complex biopolymer mixtures, such as e.g. wood, have been completely dissolved in some ionic liquids [36]. In our specific application, the role of the ionic liquid is threefold: a) the ionic liquid dissolves the carbohydrate starting material thus expanding the range of applicable carbohydrate to water insoluble polymers; b) the ionic liquid provides a medium to dissolve and stabilize the catalyst; c) the ionic liquid dissolves hydrogen at a very low level, so inhibiting any possible collateral hydrogen-consuming process (detailed investigation of the hydrogen solubility in ionic liquids have been reported by e.g. Brennecke and coworkers [37]). (orig.)

  17. Pretreatment of Oil Palm Frond (OPF) with Ionic Liquid

    Science.gov (United States)

    Azmi, I. S.; Azizan, A.; Salleh, R. Mohd

    2018-05-01

    Pretreatment is the key to unlock the recalcitrance of lignocellulose for cellulosic biofuel production. Increasing attention has been drawn to ionic liquids (ILs) for pretreatment of lignocellulosic biomass because this approach was considered as a green engineering method over other conventional methods. In this work, Oil palm frond (OPF) was pretreated by using the ionic liquid 1-ethyl-3-methylimidazolium acetate [EMIM] Ac at the temperature of 99˚C for 3 hours. The characterization of the untreated and pretreated OPF was conducted by using different techniques which are Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD) and Scanning Electron Microscopy (SEM). The pretreatment of OPF with [EMIM] Ac was demonstrated to be effective evidenced by the significant reduction of Lateral Order Index (LOI) from FTIR, reduction of Crystallinity Index (CI) based on XRD and the significant morphology changes indicated by SEM. The CI value for the pretreated OPF decreased from 0.47 (untreated sample) to 0.28 while the LOI value decreased from 1.10 to 0.24 after pretreatment with [EMIM]Ac and the SEM morphology showed that the pretreated OPF becomes distorted and disordered.

  18. Observation of atomic arrangement by using photoelectron holography and atomic stereo-photograph

    International Nuclear Information System (INIS)

    Matsushita, Tomohiro; Guo, Fang Zhun; Agui, Akane; Matsui, Fumihiko; Daimon, Hiroshi

    2006-01-01

    Both a photoelectron holography and atomic stereo-photograph are the atomic structure analysis methods on the basis of photoelectron diffraction. They have six special features such as 1) direct determination of atomic structure, 2) measurement of three dimensional atomic arrangements surrounding of specific element in the sample, 3) determination of position of atom in spite of electron cloud, 4) unnecessary of perfect periodic structure, 5) good sensitivity of structure in the neighborhood of surface and 6) information of electron structure. Photoelectron diffraction, the principle and measurement system of photoelectron holography and atomic stereo-photograph is explained. As application examples of atomic stereo-photograph, the single crystal of cupper and graphite are indicated. For examples of photoelectron holography, Si(001)2p and Ge(001)3s are explained. (S.Y.)

  19. [Advances of poly (ionic liquid) materials in separation science].

    Science.gov (United States)

    Liu, Cuicui; Guo, Ting; Su, Rina; Gu, Yuchen; Deng, Qiliang

    2015-11-01

    Ionic liquids, as novel ionization reagents, possess beneficial characteristics including good solubility, conductivity, thermal stability, biocompatibility, low volatility and non-flammability. Ionic liquids are attracting a mass of attention of analytical chemists. Poly (ionic liquid) materials have common performances of ionic liquids and polymers, and have been successfully applied in separation science area. In this paper, we discuss the interaction mechanisms between the poly(ionic liquid) materials and analytes including hydrophobic/hydrophilic interactions, hydrogen bond, ion exchange, π-π stacking and electrostatic interactions, and summarize the application advances of the poly(ionic liquid) materials in solid phase extraction, chromatographic separation and capillary electrophoresis. At last, we describe the future prospect of poly(ionic liquid) materials.

  20. Atom-atom collision cascades localization

    International Nuclear Information System (INIS)

    Kirsanov, V.V.

    1980-01-01

    The presence of an impurity and thermal vibration influence on the atom-atom collision cascade development is analysed by the computer simulation method (the modificated dynamic model). It is discovered that the relatively low energetic cascades are localized with the temperature increase of an irradiated crystal. On the basis of the given effect the mechanism of splitting of the high energetic cascades into subcascades is proposed. It accounts for two factors: the primary knocked atom energy and the irradiated crystal temperature. Introduction of an impurity also localizes the cascades independently from the impurity atom mass. The cascades localization leads to intensification of the process of annealing in the cascades and reduction of the post-cascade vacancy cluster sizes. (author)