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Sample records for calculate multi-species ionic

  1. Comparison between the Gauss' law method and the zero current method to calculate multi-species ionic diffusion in saturated uncharged porous materials

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2010-01-01

    There exist, mainly, two different continuum approaches to calculate transient multi species ionic diffusion. One of them is based on explicitly assuming a zero current in the diffusing mixture together with an introduction of a streaming electrical potential in the constitutive equations...... of the coupled set of equation in favor of the staggering approach. A one step truly implicit time stepping scheme is adopted together with an implementation of a modified Newton-Raphson iterational scheme for search of equilibrium at each considered time step calculation. Results from the zero current case...... difference of the two types of potentials, that is, the streaming electrical potential and the electrical field is carefully examined. A novel numerical method based on the finite element approach is established for the zero current method case. The proposed numerical method uses the direct calculation...

  2. Numerical Calculations of the Effect of Moisture Content and Moisture Flow on Ionic Multi-Species Diffusion in the Pore Solution of Porous Materials

    DEFF Research Database (Denmark)

    Johannesson, Björn; Hosokawa, Yoshifumi; Yamada, Kazuo

    2009-01-01

    A method to analyse and calculate concentration profiles of different types of ions in the pore solution of porous materials such as concrete subjected to external wetting and drying is described. The equations in use have a solid theoretical meaning and are derived from a porous media technique......, which is a special branch of the more general mixture theory. The effect of chemical action is ignored making the presented model suitable to be implemented into codes dealing solely with chemical equilibrium. The coupled set of equations for diffusion of ionic species, the internal electrical potential...... of the model should be judged from the assumptions made when developing the balance laws and the constitutive equations and the assumptions made in obtaining a working numerical calculation scheme....

  3. Pyridinium based ionic liquids. N-Butyl-3-methyl-pyridinium dicyanoamide: Thermochemical measurement and first-principles calculations

    International Nuclear Information System (INIS)

    Emel'yanenko, Vladimir N.; Verevkin, Sergey P.; Heintz, Andreas

    2011-01-01

    The standard molar enthalpy of formation Δ f H m o (l) of the ionic liquid N-butyl-3-methylpyridinium dicyanamide has been determined at 298.15 K by means of combustion calorimetry. Vaporization of the ionic liquid into the nitrogen stream in order to obtain vaporization enthalpy has been attempted, but no vaporization was achieved. First-principles calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the G3MP2 theory. The combination of traditional combustion calorimetry with modern high-level quantum-chemical calculations allows estimation of the molar enthalpy of vaporization of the ionic liquid under study.

  4. Systematic Approach to Calculate the Concentration of Chemical Species in Multi-Equilibrium Problems

    Science.gov (United States)

    Baeza-Baeza, Juan Jose; Garcia-Alvarez-Coque, Maria Celia

    2011-01-01

    A general systematic approach is proposed for the numerical calculation of multi-equilibrium problems. The approach involves several steps: (i) the establishment of balances involving the chemical species in solution (e.g., mass balances, charge balance, and stoichiometric balance for the reaction products), (ii) the selection of the unknowns (the…

  5. Modeling of the Ionic Multi-Species Transport Phenomena in Electrokinetic Processes and Comparison with Experimental Results

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2010-01-01

    A model to predict the transport of ionic species within the pore solution of porous materials, under the effect of an external electric field has been developed. A Finite Elements method was implemented and used for the integration of the Nernst-Plank equations for each ionic species considered....... Electrical neutrality was continuously assured in the model by the inclusion of the Poisson-Boltzmann equation to the system of governing equations. Voltage differences were applied across the sample as boundary conditions in order to evaluate the competition between diffusion and electromigration terms...

  6. Ionic liquids. Combination of combustion calorimetry with high-level quantum chemical calculations for deriving vaporization enthalpies.

    Science.gov (United States)

    Emel'yanenko, Vladimir N; Verevkin, Sergey P; Heintz, Andreas; Schick, Christoph

    2008-07-10

    In this work, the molar enthalpies of formation of the ionic liquids [C2MIM][NO3] and [C4MIM][NO3] were measured by means of combustion calorimetry. The molar enthalpy of fusion of [C2MIM][NO3] was measured using differential scanning calorimetry. Ab initio calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the G3MP2 theory. We have used a combination of traditional combustion calorimetry with modern high-level ab initio calculations in order to obtain the molar enthalpies of vaporization of a series of the ionic liquids under study.

  7. Imidazolium based ionic liquids. 1-Ethanol-3-methyl-imidazolium dicyanoamide: Thermochemical measurement and first-principles calculations

    International Nuclear Information System (INIS)

    Emel'yanenko, Vladimir N.; Zaitsau, Dzmitry H.; Verevkin, Sergey P.; Heintz, Andreas

    2011-01-01

    Highlights: → We studied the ionic liquid 1-ethanol-3-methylimidazolium dicyanamide. → Combustion calorimetry was used to derive enthalpy of formation in the liquid state. → Composite G3(MP2) method used to compute enthalpy of formation in the gaseous phase. → Enthalpy of vaporization was derived as the difference. → The liquid phase enthalpy of formation presumably obey the group additivity rules. - Abstract: The standard molar enthalpy of formation Δ f H m o (l) of the ionic liquid 1-ethanol-3-methylimidazolium dicyanamide has been determined at 298.15 K by means of combustion calorimetry. First-principles calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the composite G3(MP2) method. The combination of combustion calorimetry with the high-level quantum-chemical calculations allows to estimate the molar enthalpy of vaporization of the ionic liquid under study. It has been established, that the liquid phase enthalpy of formation of this ionic liquid presumably obeys the group additivity rules.

  8. Calculating the enthalpy of vaporization for ionic liquid clusters.

    Science.gov (United States)

    Kelkar, Manish S; Maginn, Edward J

    2007-08-16

    Classical atomistic simulations are used to compute the enthalpy of vaporization of a series of ionic liquids composed of 1-alkyl-3-methylimidazolium cations paired with the bis(trifluoromethylsulfonyl)imide anion. The calculations show that the enthalpy of vaporization is lowest for neutral ion pairs. The enthalpy of vaporization increases by about 40 kJ/mol with the addition of each ion pair to the vaporizing cluster. Non-neutral clusters have much higher vaporization enthalpies than their neutral counterparts and thus are not expected to make up a significant fraction of volatile species. The enthalpy of vaporization increases slightly as the cation alkyl chain length increases and as temperature decreases. The calculated vaporization enthalpies are consistent with two sets of recent experimental measurements as well as with previous atomistic simulations.

  9. Dynamic dielectrophoresis model of multi-phase ionic fluids.

    Directory of Open Access Journals (Sweden)

    Ying Yan

    Full Text Available Ionic-based dielectrophoretic microchips have attracted significant attention due to their wide-ranging applications in electro kinetic and biological experiments. In this work, a numerical method is used to simulate the dynamic behaviors of ionic droplets in a microchannel under the effect of dielectrophoresis. When a discrete liquid dielectric is encompassed within a continuous fluid dielectric placed in an electric field, an electric force is produced due to the dielectrophoresis effect. If either or both of the fluids are ionic liquids, the magnitude and even the direction of the force will be changed because the net ionic charge induced by an electric field can affect the polarization degree of the dielectrics. However, using a dielectrophoresis model, assuming ideal dielectrics, results in significant errors. To avoid the inaccuracy caused by the model, this work incorporates the electrode kinetic equation and defines a relationship between the polarization charge and the net ionic charge. According to the simulation conditions presented herein, the electric force obtained in this work has an error exceeding 70% of the actual value if the false effect of net ionic charge is not accounted for, which would result in significant issues in the design and optimization of experimental parameters. Therefore, there is a clear motivation for developing a model adapted to ionic liquids to provide precise control for the dielectrophoresis of multi-phase ionic liquids.

  10. Dynamic dielectrophoresis model of multi-phase ionic fluids.

    Science.gov (United States)

    Yan, Ying; Luo, Jing; Guo, Dan; Wen, Shizhu

    2015-01-01

    Ionic-based dielectrophoretic microchips have attracted significant attention due to their wide-ranging applications in electro kinetic and biological experiments. In this work, a numerical method is used to simulate the dynamic behaviors of ionic droplets in a microchannel under the effect of dielectrophoresis. When a discrete liquid dielectric is encompassed within a continuous fluid dielectric placed in an electric field, an electric force is produced due to the dielectrophoresis effect. If either or both of the fluids are ionic liquids, the magnitude and even the direction of the force will be changed because the net ionic charge induced by an electric field can affect the polarization degree of the dielectrics. However, using a dielectrophoresis model, assuming ideal dielectrics, results in significant errors. To avoid the inaccuracy caused by the model, this work incorporates the electrode kinetic equation and defines a relationship between the polarization charge and the net ionic charge. According to the simulation conditions presented herein, the electric force obtained in this work has an error exceeding 70% of the actual value if the false effect of net ionic charge is not accounted for, which would result in significant issues in the design and optimization of experimental parameters. Therefore, there is a clear motivation for developing a model adapted to ionic liquids to provide precise control for the dielectrophoresis of multi-phase ionic liquids.

  11. Multi-Scale Simulation of High Energy Density Ionic Liquids

    National Research Council Canada - National Science Library

    Voth, Gregory A

    2007-01-01

    The focus of this AFOSR project was the molecular dynamics (MD) simulation of ionic liquid structure, dynamics, and interfacial properties, as well as multi-scale descriptions of these novel liquids (e.g...

  12. An equation for the prediction of human skin permeability of neutral molecules, ions and ionic species.

    Science.gov (United States)

    Zhang, Keda; Abraham, Michael H; Liu, Xiangli

    2017-04-15

    Experimental values of permeability coefficients, as log K p , of chemical compounds across human skin were collected by carefully screening the literature, and adjusted to 37°C for the effect of temperature. The values of log K p for partially ionized acids and bases were separated into those for their neutral and ionic species, forming a total data set of 247 compounds and species (including 35 ionic species). The obtained log K p values have been regressed against Abraham solute descriptors to yield a correlation equation with R 2 =0.866 and SD=0.432 log units. The equation can provide valid predictions for log K p of neutral molecules, ions and ionic species, with predictive R 2 =0.858 and predictive SD=0.445 log units calculated by the leave-one-out statistics. The predicted log K p values for Na + and Et 4 N + are in good agreement with the observed values. We calculated the values of log K p of ketoprofen as a function of the pH of the donor solution, and found that log K p markedly varies only when ketoprofen is largely ionized. This explains why models that neglect ionization of permeants still yield reasonable statistical results. The effect of skin thickness on log K p was investigated by inclusion of two indicator variables, one for intermediate thickness skin and one for full thickness skin, into the above equation. The newly obtained equations were found to be statistically very close to the above equation. Therefore, the thickness of human skin used makes little difference to the experimental values of log K p . Copyright © 2017 Elsevier B.V. All rights reserved.

  13. AIE-doped poly(ionic liquid) photonic spheres: a single sphere-based customizable sensing platform for the discrimination of multi-analytes.

    Science.gov (United States)

    Zhang, Wanlin; Gao, Ning; Cui, Jiecheng; Wang, Chen; Wang, Shiqiang; Zhang, Guanxin; Dong, Xiaobiao; Zhang, Deqing; Li, Guangtao

    2017-09-01

    By simultaneously exploiting the unique properties of ionic liquids and aggregation-induced emission (AIE) luminogens, as well as photonic structures, a novel customizable sensing system for multi-analytes was developed based on a single AIE-doped poly(ionic liquid) photonic sphere. It was found that due to the extraordinary multiple intermolecular interactions involved in the ionic liquid units, one single sphere could differentially interact with broader classes of analytes, thus generating response patterns with remarkable diversity. Moreover, the optical properties of both the AIE luminogen and photonic structure integrated in the poly(ionic liquid) sphere provide multidimensional signal channels for transducing the involved recognition process in a complementary manner and the acquisition of abundant and sufficient sensing information could be easily achieved on only one sphere sensor element. More importantly, the sensing performance of our poly(ionic liquid) photonic sphere is designable and customizable through a simple ion-exchange reaction and target-oriented multi-analyte sensing can be conveniently realized using a selective receptor species, such as counterions, showing great flexibility and extendibility. The power of our single sphere-based customizable sensing system was exemplified by the successful on-demand detection and discrimination of four multi-analyte challenge systems: all 20 natural amino acids, nine important phosphate derivatives, ten metal ions and three pairs of enantiomers. To further demonstrate the potential of our spheres for real-life application, 20 amino acids in human urine and their 26 unprecedented complex mixtures were also discriminated between by the single sphere-based array.

  14. Potential use of ionic species for identifying source land-uses of stormwater runoff.

    Science.gov (United States)

    Lee, Dong Hoon; Kim, Jin Hwi; Mendoza, Joseph A; Lee, Chang-Hee; Kang, Joo-Hyon

    2017-02-01

    Identifying critical land-uses or source areas is important to prioritize resources for cost-effective stormwater management. This study investigated the use of information on ionic composition as a fingerprint to identify the source land-use of stormwater runoff. We used 12 ionic species in stormwater runoff monitored for a total of 20 storm events at five sites with different land-use compositions during the 2012-2014 wet seasons. A stepwise forward discriminant function analysis (DFA) with the jack-knifed cross validation approach was used to select ionic species that better discriminate the land-use of its source. Of the 12 ionic species, 9 species (K + , Mg 2+ , Na + , NH 4 + , Br - , Cl - , F - , NO 2 - , and SO 4 2- ) were selected for better performance of the DFA. The DFA successfully differentiated stormwater samples from urban, rural, and construction sites using concentrations of the ionic species (70%, 95%, and 91% of correct classification, respectively). Over 80% of the new data cases were correctly classified by the trained DFA model. When applied to data cases from a mixed land-use catchment and downstream, the DFA model showed the greater impact of urban areas and rural areas respectively in the earlier and later parts of a storm event.

  15. Many-electron electrochemical processes. Reactions in molten salts, room-temperature ionic liquids and ionic solutions

    Energy Technology Data Exchange (ETDEWEB)

    Andriiko, Aleksandr A. [National Technical Univ. Ukraine, Kyiv (Ukraine). Kyiv Polytechnic Inst.; Andriyko, Yuriy O. [CEST Centre of Electrochemical Surface Technology, Wiener Neustadt (Austria); Nauer, Gerhard E. [Vienna Univ. (Austria). Inst. of Physical Chemistry

    2013-02-01

    The authors provide a unified concept for understanding multi-electron processes in electrochemical systems such as molten salts, ionic liquids, or ionic solutions. A major advantage of this concept is its independence of assumptions like one-step many-electron transfers or 'discrete' discharge of complex species. This book contains the following main topics: 1. Many-electron electrochemical systems: Concepts and definitions. 2. Many-electron systems at equilibrium. 3. Phenomenology of electrochemical kinetics. 4. Electrode film systems: experimental evidences. 5. Dynamics of a non-equilibrium electrochemical system. 6. Electrochemistry of Ti(IV) in ionic liquids.

  16. Ultra-Stretchable Ionic Nanocomposites: From Dynamic Bonding to Multi-Responsive Behavior

    KAUST Repository

    Odent, Jeremy

    2017-06-12

    Although multi-responsive materials have the potential to revolutionize a wide spectrum of technologies, the design of systems that combine a range of responses to a variety of different external changes without the associated property trade-offs has remained elusive. We herein demonstrate a new family of multi-responsive nanocomposites that leverage the dynamic and reversible nature of electrostatic interactions present in ionic systems with the reinforcement ability of nanoparticles in nanocomposites. This new design leads to a unique property profile that combines simultaneous improvements in stiffness, toughness and extensibility. In addition to their exceptional stretchability, the new, ionic nanocomposites exhibit unique strain-dependent behavior (i.e. the deformation increases with increasing strain rate) and return to normal state after deformation including shape-memory and scratching recovery.

  17. Ultra-Stretchable Ionic Nanocomposites: From Dynamic Bonding to Multi-Responsive Behavior

    KAUST Repository

    Odent, Jeremy; Raquez, Jean-Marie; Dubois, Philippe; Giannelis, Emmanuel P.

    2017-01-01

    Although multi-responsive materials have the potential to revolutionize a wide spectrum of technologies, the design of systems that combine a range of responses to a variety of different external changes without the associated property trade-offs has remained elusive. We herein demonstrate a new family of multi-responsive nanocomposites that leverage the dynamic and reversible nature of electrostatic interactions present in ionic systems with the reinforcement ability of nanoparticles in nanocomposites. This new design leads to a unique property profile that combines simultaneous improvements in stiffness, toughness and extensibility. In addition to their exceptional stretchability, the new, ionic nanocomposites exhibit unique strain-dependent behavior (i.e. the deformation increases with increasing strain rate) and return to normal state after deformation including shape-memory and scratching recovery.

  18. Ionic liquid electrolytes based on multi-methoxyethyl substituted ammoniums and perfluorinated sulfonimides: Preparation, characterization, and properties

    International Nuclear Information System (INIS)

    Han Hongbo; Liu Kai; Feng Shaowei; Zhou Sisi; Feng Wenfang; Nie Jin; Li Hong; Huang Xuejie; Matsumoto, Hajime; Armand, Michel; Zhou Zhibin

    2010-01-01

    Graphical abstract: New functionalized ionic liquids based on multi-methoxyethyl substituted quaternary ammonium cations and perfluorinated sulfonimide anions are introduced. -- Abstract: New functionalized ionic liquids (ILs), comprised of multi-methoxyethyl substituted quaternary ammonium cations (i.e. [N(CH 2 CH 2 OCH 3 ) 4-n (R) n ] + ; n = 1, R = CH 3 OCH 2 CH 2 ; n = 1, R = CH 3 , CH 2 CH 3 ; n = 2, R = CH 3 CH 2 ), and two representative perfluorinated sulfonimide anions (i.e. bis(fluorosulfonyl)imide (FSI - ) and bis(trifluoromethanesulfonyl)imide (TFSI - )), were prepared. Their fundamental properties, including phase transition, thermal stability, viscosity, density, specific conductivity and electrochemical window, were extensively characterized. These multi-ether functionalized ionic liquids exhibit good capability of dissolving lithium salts. Their binary electrolytes containing high concentration of the corresponding lithium salt ([Li + ] >1.6 mol kg -1 ) show Li + ion transference number (t Li + ) as high as 0.6-0.7. Their electrochemical stability allows Li deposition/stripping realized at room temperature. The desired properties of these multi-ether functionalized ionic liquids make them potential electrolytes for Li (or Li-ion) batteries.

  19. Modeling of the ionic transfers in saturated porous media: application to the penetration of chlorides through cementing materials

    International Nuclear Information System (INIS)

    Khitab, Anwar

    2005-09-01

    In this work, the problem of ionic species transport through concrete porous media has been documented. Chloride ions penetration in cementitious materials is one of the processes widely responsible for the degradation of concrete structures. Therefore there exists an immense need for its correct understanding and quantification. Different research groups worldwide have proposed different chloride ingress models. Here, a one-dimensional model based on a multi-species approach of the ionic transport is presented. It is the new version of a previous model MsDiff developed a few years ago in our group that describes the diffusion of ionic species with the Nernst-Planck equation instead of Fick's laws. This newer version is named, the package version of MsDiff after it requires a package of five input data at any given age of concrete. With a multi-species approach, it is possible to take into account the interactions, which exist among different ionic species in pore solution of concrete. The numerical scheme of the model is based on finite difference method with Crank-Nickolson and Law-Wendroff techniques. In order to run MsDiff, we do need an input data. Several experiments were performed accordingly to provide experimental feedback to MsDiff. Standard immersion tests were conducted to validate the outcomes of MsDiff. Special attention is given to the diffusion coefficients of the ions and the interactions between the ionic species and the solid phase. In addition to MsDiff, some other existing models were also tried for the sake of comparison with the experimental chloride profiles. Certain experimentation was conducted to watch the effect of exposure period, concrete age at exposure and concentration in the environmental solution. In the end, the simulations were performed with MsDiff in order to calculate the chloride-induced corrosion initiation time using the experimental data already achieved while making use of different criteria adopted by different research

  20. Raman spectroscopy, ab-initio model calculations, and conformational, equilibria in ionic liquids

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2009-01-01

    spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT- Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methyl-imidazolium ([C4C1Im]+X-) salts. The rotational isomerism of the [C4C1Im]+ cation is described: the presence of anti.......3 Brief introduction to ab-initio model calculations .... 312 12.4 Case study on Raman spectroscopy and structure of imidazolium-based ionic liquids ..... 312 12.5 Raman spectra and structure of [C4C1Im]+ liquids ..... 315 12.6 Normal mode analysis and rotational isomerism of the [C4C1Im]+ cation...

  1. Interactions of ionic liquids and acetone: thermodynamic properties, quantum-chemical calculations, and NMR analysis.

    Science.gov (United States)

    Ruiz, Elia; Ferro, Victor R; Palomar, Jose; Ortega, Juan; Rodriguez, Juan Jose

    2013-06-20

    The interactions between ionic liquids (ILs) and acetone have been studied to obtain a further understanding of the behavior of their mixtures, which generally give place to an exothermic process, mutual miscibility, and negative deviation of Raoult's law. COSMO-RS was used as a suitable computational method to systematically analyze the excess enthalpy of IL-acetone systems (>300), in terms of the intermolecular interactions contributing to the mixture behavior. Spectroscopic and COSMO-RS results indicated that acetone, as a polar compound with strong hydrogen bond acceptor character, in most cases, establishes favorable hydrogen bonding with ILs. This interaction is strengthened by the presence of an acidic cation and an anion with dispersed charge and non-HB acceptor character in the IL. COSMO-RS predictions indicated that gas-liquid and vapor-liquid equilibrium data for IL-acetone systems can be finely tuned by the IL selection, that is, acting on the intermolecular interactions between the molecular and ionic species in the liquid phase. NMR measurements for IL-acetone mixtures at different concentrations were also carried out. Quantum-chemical calculations by using molecular clusters of acetone and IL species were finally performed. These results provided additional evidence of the main role played by hydrogen bonding in the behavior of systems containing ILs and HB acceptor compounds, such as acetone.

  2. Calculation of the band gap energy of ionic crystals

    International Nuclear Information System (INIS)

    Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

    1998-01-01

    The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

  3. Enhancement in ionic conductivity on solid polymer electrolytes containing large conducting species

    Energy Technology Data Exchange (ETDEWEB)

    Praveen, D. [Department of Physics, Amrita Viswha Vidyapeetham, Bangalore, India, E-mail: d-praveen@blr.amrita.edu (India); Damle, Ramakrishna [Department of Physics, Bangalore University, Bangalore, India. E-mail: ramkrishnadamle@bub.ernet.in (India)

    2016-05-23

    Solid Polymer Electrolytes (SPEs) lack better conducting properties at ambient temperatures. Various methods to enhance their ionic conductivity like irradiation with swift heavy ions, γ-rays, swift electrons and quenching at low temperature etc., have been explored in the literature. Among these, one of the oldest methods is incorporation of different conducting species into the polymer matrix and/or addition of nano-sized inert particles into SPEs. Various new salts like LiBr, Mg(ClO{sub 4}){sub 2}, NH{sub 4}I etc., have already been tried in the past with some success. Also various nanoparticles like Al{sub 2}O{sub 3}, TiO{sub 2} etc., have been tried in the past. In this article, we have investigated an SPE containing Rubidium as a conducting species. Rubidium has a larger ionic size compared to lithium and sodium ions which have been investigated in the recent past. In the present article, we have investigated the conductivity of large sized conducting species and shown the enhancement in the ionic conductivity by addition of nano-sized inert particles.

  4. Enhancement in ionic conductivity on solid polymer electrolytes containing large conducting species

    International Nuclear Information System (INIS)

    Praveen, D.; Damle, Ramakrishna

    2016-01-01

    Solid Polymer Electrolytes (SPEs) lack better conducting properties at ambient temperatures. Various methods to enhance their ionic conductivity like irradiation with swift heavy ions, γ-rays, swift electrons and quenching at low temperature etc., have been explored in the literature. Among these, one of the oldest methods is incorporation of different conducting species into the polymer matrix and/or addition of nano-sized inert particles into SPEs. Various new salts like LiBr, Mg(ClO_4)_2, NH_4I etc., have already been tried in the past with some success. Also various nanoparticles like Al_2O_3, TiO_2 etc., have been tried in the past. In this article, we have investigated an SPE containing Rubidium as a conducting species. Rubidium has a larger ionic size compared to lithium and sodium ions which have been investigated in the recent past. In the present article, we have investigated the conductivity of large sized conducting species and shown the enhancement in the ionic conductivity by addition of nano-sized inert particles.

  5. Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids:Invited Review

    OpenAIRE

    Berg, Rolf W.

    2007-01-01

    A review of the recent developments in the study and understanding of room temperature ionic liquids are given. An intimate picture of how and why these liquids are not crystals at ambient conditions is attempted, based on evidence from crystallographical results combined with vibrational spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT-Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methylimidazolium ([...

  6. Raman spectroscopy, ab-initio model calculations, and conformational, equilibria in ionic liquids

    OpenAIRE

    Berg, Rolf W.

    2009-01-01

    A review of the recent developments in the study and understanding of room temperature ionic liquids are given. An intimate picture of how and why these liquids are not crystals at ambient conditions is attempted, based on evidence from crystallographical results combined with vibrational spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT- Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methyl-imidazolium ...

  7. Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2007-01-01

    spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT-Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methylimidazolium ([C4mim][X]) salts. The rotational isomerism of the [C4mim]þ cation is described: the presence of anti...

  8. Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

    Directory of Open Access Journals (Sweden)

    Wim Buijs

    2012-01-01

    Full Text Available Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.

  9. The nuclear question: rethinking species importance in multi-species animal groups.

    Science.gov (United States)

    Srinivasan, Umesh; Raza, Rashid Hasnain; Quader, Suhel

    2010-09-01

    1. Animals group for various benefits, and may form either simple single-species groups, or more complex multi-species associations. Multi-species groups are thought to provide anti-predator and foraging benefits to participant individuals. 2. Despite detailed studies on multi-species animal groups, the importance of species in group initiation and maintenance is still rated qualitatively as 'nuclear' (maintaining groups) or 'attendant' (species following nuclear species) based on species-specific traits. This overly simplifies and limits understanding of inherently complex associations, and is biologically unrealistic, because species roles in multi-species groups are: (i) likely to be context-specific and not simply a fixed species property, and (ii) much more variable than this dichotomy indicates. 3. We propose a new view of species importance (measured as number of inter-species associations), along a continuum from 'most nuclear' to 'least nuclear'. Using mixed-species bird flocks from a tropical rainforest in India as an example, we derive inter-species association measures from randomizations on bird species abundance data (which takes into account species 'availability') and data on 86 mixed-species flocks from two different flock types. Our results show that the number and average strength of inter-species associations covary positively, and we argue that species with many, strong associations are the most nuclear. 4. From our data, group size and foraging method are ecological and behavioural traits of species that best explain nuclearity in mixed-species bird flocks. Parallels have been observed in multi-species fish shoals, in which group size and foraging method, as well as diet, have been shown to correlate with nuclearity. Further, the context in which multi-species groups occur, in conjunction with species-specific traits, influences the role played by a species in a multi-species group, and this highlights the importance of extrinsic factors in

  10. NTERACTION BETWEEN SURFACE CHARGE PHENOMENA AND MULTI-SPECIES DIFFUSION IN CEMENT BASED MATERIALS

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2008-01-01

    Measurements strongly indicate that the ‘inner’ surface of the microscopic structure of cement based materials has a fixed negative charge. This charge contributes to the formation of so-called electrical double layers. In the case of cement based materials the ionic species located in such layers...... are typically potassium -, sodium - and calcium ions. Due to the high specific surface area of hydrated cement, a large amount of ions can be located in theses double layers even if the surface charge is relatively low. The attraction force, caused by the fixed surface charge on ions located close to surfaces......, is one possible explanation for the observed low global diffusion rates in the pore system of positively charged ions compared to the negatively charged ones. Here it is of interest to simulate the multi ionic diffusion behavior when assigning positively charged ions a comparably lower diffusion constant...

  11. Self-assembly of block copolymer-based ionic supramolecules based upon multi-tail amphiphiles

    DEFF Research Database (Denmark)

    Asad Ayoubi, M.; Almdal, Kristoffer; Zhu, K.

    2015-01-01

    Utilising simple acid-base titration chemistry, a new family of Linear-b-Amphiphilic Comb (L-b-AC) ionic supramolecules [Soft Matter 2013, 9, 1540-1555] featuring multi-tail side-chains have been synthesized and examined by synchrotron SAXS. To three different parent diblock copolymers of poly...

  12. Multi-compartment iodine calculations with FIPLOC/IMPAIR

    Energy Technology Data Exchange (ETDEWEB)

    Ewig, F; Allelein, H J [Gesellschaft fuer Anlagen- und Reaktorsicherheit mbH (GRS), Koeln (Germany); Schwarz, S; Weber, G [Gesellschaft fuer Anlagen- und Reaktorsicherheit (GRS) mbH, Garching (Germany)

    1996-12-01

    The multi-compartment containment code FIPLOC for the simulation of severe accidents in LWR plants was extended by the integration of the iodine model IMPAIR-3. The iodine model was changed for arbitrary compartment configurations and tightly coupled to the thermal hydraulic part. A main progress with the coupled version FIPLOC-3.0 is the sophisticated modelling of the aerosol iodine behaviour. In a PWR accident the mass of iodine is mainly released in form of CsI aerosol from the primary circuit. In IMPAIR-3 the aerosol behaviour of the species CsI, AgI and IO{sub 3}{sup -} is modelled in a very simplified way causing large uncertainties in the calculated distributions. The behaviour of these three aerosol species is treated by the aerosol model MAEROS/MGA. Agglomeration, particle growth by condensation and all deposition processes are calculated. The solubility effect for the hygroscopic species CsI and IO{sub 3}{sup -} are comprehended. Furthermore the impact of the iodine decay heat on the thermal hydraulic behaviour is considered. In order to test the code development a preliminary FIPLOC-3.0 calculation was done simulating a German PWR containment for the core melt scenario ND* according to the German risk study phase B. IN the calculation a contact of the core melt with the sump water was assumed and the containment vent line was opened after 70 hours. The result show that the different iodine species are distributed inhomogeneously within the containment. The CsI-aerosol concentrations differ by two orders of magnitude and the I{sub 2}-concentration even by three orders of magnitude. Most of the iodine is assumed to be released as CsI aerosol out of the primary circuit. Since it fastly deposits its contribution to the release into the environment is minor. CsI is however dissolved in the sump, where mainly the gaseous I{sub 2} is created which can react in the containment atmosphere to IO{sub 3}{sup -}. (author) 11 figs., 3 tabs., 12 refs.

  13. Multi-compartment iodine calculations with FIPLOC/IMPAIR

    International Nuclear Information System (INIS)

    Ewig, F.; Allelein, H.J.; Schwarz, S.; Weber, G.

    1996-01-01

    The multi-compartment containment code FIPLOC for the simulation of severe accidents in LWR plants was extended by the integration of the iodine model IMPAIR-3. The iodine model which originally was only drafted for chains of compartments was changed for arbitrary compartment configurations and tightly coupled to the thermal hydraulic part. A main progress with the coupled version FIPLOC-3.0 is the sophisticated modelling of the aerosol iodine behaviour. In a PWR accident the mass of iodine is mainly released in form of CsI aerosol from the primary circuit. In IMPAIR-3 the aerosol behaviour of the species CsI, AgI and IO 3 - is modelled in a very simplified way causing large uncertainties in the calculated distributions. The behaviour of these three aerosol species is treated by the aerosol model MAEROS/MGA. Agglomeration, particle growth by condensation and all deposition processes are calculated. The solubility effect for the hygroscopic species CsI and IO 3 - are comprehended. Furthermore the impact of the iodine decay heat on the thermal hydraulic behaviour is considered. In order to test the code development a preliminary FIPLOC-3.0 calculation was done simulating a German PWR containment for the core melt scenario ND* according to the German risk study phase B. IN the calculation a contact of the core melt with the sump water was assumed and the containment vent line was opened after 70 hours. The result show that the different iodine species are distributed inhomogeneously within the containment. The CsI-aerosol concentrations differ by two orders of magnitude and the I 2 -concentration even by three orders of magnitude. Most of the iodine is assumed to be released as CsI aerosol out of the primary circuit. Since it fastly deposits its contribution to the release into the environment is minor. CsI is however dissolved in the sump, where mainly the gaseous I 2 is created which can react in the containment atmosphere to IO 3 - . (author) 11 figs., 3 tabs., 12

  14. An analytic expression for the sheath criterion in magnetized plasmas with multi-charged ion species

    International Nuclear Information System (INIS)

    Hatami, M. M.

    2015-01-01

    The generalized Bohm criterion in magnetized multi-component plasmas consisting of multi-charged positive and negative ion species and electrons is analytically investigated by using the hydrodynamic model. It is assumed that the electrons and negative ion density distributions are the Boltzmann distribution with different temperatures and the positive ions enter into the sheath region obliquely. Our results show that the positive and negative ion temperatures, the orientation of the applied magnetic field and the charge number of positive and negative ions strongly affect the Bohm criterion in these multi-component plasmas. To determine the validity of our derived generalized Bohm criterion, it reduced to some familiar physical condition and it is shown that monotonically reduction of the positive ion density distribution leading to the sheath formation occurs only when entrance velocity of ion into the sheath satisfies the obtained Bohm criterion. Also, as a practical application of the obtained Bohm criterion, effects of the ionic temperature and concentration as well as magnetic field on the behavior of the charged particle density distributions and so the sheath thickness of a magnetized plasma consisting of electrons and singly charged positive and negative ion species are studied numerically

  15. A development of multi-Species mass transport model considering thermodynamic phase equilibrium

    DEFF Research Database (Denmark)

    Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn

    2008-01-01

    ) variation in solid-phase composition when using different types of cement, (ii) physicochemical evaluation of steel corrosion initiation behaviour by calculating the molar ratio of chloride ion to hydroxide ion [Cl]/[OH] in pore solution, (iii) complicated changes of solid-phase composition caused......In this paper, a multi-species mass transport model, which can predict time dependent variation of pore solution and solid-phase composition due to the mass transport into the hardened cement paste, has been developed. Since most of the multi-species models established previously, based...... on the Poisson-Nernst-Planck theory, did not involve the modeling of chemical process, it has been coupled to thermodynamic equilibrium model in this study. By the coupling of thermodynamic equilibrium model, the multi-species model could simulate many different behaviours in hardened cement paste such as: (i...

  16. Incorporating the effect of ionic strength in free energy calculations using explicit ions

    NARCIS (Netherlands)

    Donnini, S; Mark, AE; Juffer, AH; Villa, Alessandra

    2005-01-01

    The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors

  17. NEXAFS spectroscopy of ionic liquids: experiments versus calculations.

    Science.gov (United States)

    Fogarty, Richard M; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt-Talbot, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Bourne, Richard A; Chamberlain, Thomas W; Vander Hoogerstraete, Tom; Thompson, Paul B J; Hunt, Patricia A; Besley, Nicholas A; Lovelock, Kevin R J

    2017-11-29

    Experimental near edge X-ray absorption fine structure (NEXAFS) spectra are reported for 12 ionic liquids (ILs) encompassing a range of chemical structures for both the sulfur 1s and nitrogen 1s edges and compared with time-dependent density functional theory (TD-DFT) calculations. The energy scales for the experimental data were carefully calibrated against literature data. Gas phase calculations were performed on lone ions, ion pairs and ion pair dimers, with a wide range of ion pair conformers considered. For the first time, it is demonstrated that TD-DFT is a suitable method for simulating NEXAFS spectra of ILs, although the number of ions included in the calculations and their conformations are important considerations. For most of the ILs studied, calculations on lone ions in the gas phase were sufficient to successfully reproduce the experimental NEXAFS spectra. However, for certain ILs - for example, those containing a protic ammonium cation - calculations on ion pairs were required to obtain a good agreement with experimental spectra. Furthermore, significant conformational dependence was observed for the protic ammonium ILs, providing insight into the predominant liquid phase cation-anion interactions. Among the 12 investigated ILs, we find that four have an excited state that is delocalised across both the cation and the anion, which has implications for any process that depends on the excited state, for example, radiolysis. Considering the collective experimental and theoretical data, we recommend that ion pairs should be the minimum number of ions used for the calculation of NEXAFS spectra of ILs.

  18. An adaptive, implicit, conservative, 1D-2V multi-species Vlasov-Fokker-Planck multi-scale solver in planar geometry

    Science.gov (United States)

    Taitano, W. T.; Chacón, L.; Simakov, A. N.

    2018-07-01

    We consider a 1D-2V Vlasov-Fokker-Planck multi-species ionic description coupled to fluid electrons. We address temporal stiffness with implicit time stepping, suitably preconditioned. To address temperature disparity in time and space, we extend the conservative adaptive velocity-space discretization scheme proposed in [Taitano et al., J. Comput. Phys., 318, 391-420, (2016)] to a spatially inhomogeneous system. In this approach, we normalize the velocity-space coordinate to a temporally and spatially varying local characteristic speed per species. We explicitly consider the resulting inertial terms in the Vlasov equation, and derive a discrete formulation that conserves mass, momentum, and energy up to a prescribed nonlinear tolerance upon convergence. Our conservation strategy employs nonlinear constraints to enforce these properties discretely for both the Vlasov operator and the Fokker-Planck collision operator. Numerical examples of varying degrees of complexity, including shock-wave propagation, demonstrate the favorable efficiency and accuracy properties of the scheme.

  19. Protic ionic liquids based on the dimeric and oligomeric anions: [(AcO)xH(x-1)]-.

    Science.gov (United States)

    Johansson, K M; Izgorodina, E I; Forsyth, M; MacFarlane, D R; Seddon, K R

    2008-05-28

    We describe a fluidity and conductivity study as a function of composition in N-methylpyrrolidine-acetic acid mixtures. The simple 1 : 1 acid-base mixture appears to form an ionic liquid, but its degree of ionicity is quite low and such liquids are better thought of as poorly dissociated mixtures of acid and base. The composition consisting of 3 moles acetic acid and 1 mole N-methylpyrrolidine is shown to form the highest ionicity mixture in this binary due to the presence of oligomeric anionic species [(AcO)(x)H(x-1)](-) stabilised by hydrogen bonds. These oligomeric species, being weaker bases than the acetate anion, shift the proton transfer equilibrium towards formation of ionic species, thus generating a higher degree of ionicity than is present at the 1 : 1 composition. A Walden plot analysis, thermogravimetric behaviour and proton NMR data, as well as ab initio calculations of the oligomeric species, all support this conclusion.

  20. Semi-mechanistic partial buffer approach to modeling pH, the buffer properties, and the distribution of ionic species in complex solutions.

    Science.gov (United States)

    Dougherty, Daniel P; Da Conceicao Neta, Edith Ramos; McFeeters, Roger F; Lubkin, Sharon R; Breidt, Frederick

    2006-08-09

    In many biological science and food processing applications, it is very important to control or modify pH. However, the complex, unknown composition of biological media and foods often limits the utility of purely theoretical approaches to modeling pH and calculating the distributions of ionizable species. This paper provides general formulas and efficient algorithms for predicting the pH, titration, ionic species concentrations, buffer capacity, and ionic strength of buffer solutions containing both defined and undefined components. A flexible, semi-mechanistic, partial buffering (SMPB) approach is presented that uses local polynomial regression to model the buffering influence of complex or undefined components in a solution, while identified components of known concentration are modeled using expressions based on extensions of the standard acid-base theory. The SMPB method is implemented in a freeware package, (pH)Tools, for use with Matlab. We validated the predictive accuracy of these methods by using strong acid titrations of cucumber slurries to predict the amount of a weak acid required to adjust pH to selected target values.

  1. Current understanding of multi-species biofilms

    DEFF Research Database (Denmark)

    Yang, Liang; Liu, Yang; Wu, Hong

    2011-01-01

    every year worldwide to deal with damage to equipment, contaminations of products, energy losses, and infections in human beings resulted from microbial biofilms. Microorganisms compete, cooperate, and communicate with each other in multi-species biofilms. Understanding the mechanisms of multi......Direct observation of a wide range of natural microorganisms has revealed the fact that the majority of microbes persist as surface-attached communities surrounded by matrix materials, called biofilms. Biofilms can be formed by a single bacterial strain. However, most natural biofilms are actually......-species biofilm formation will facilitate the development of methods for combating bacterial biofilms in clinical, environmental, industrial, and agricultural areas. The most recent advances in the understanding of multi-species biofilms are summarized and discussed in the review....

  2. An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and "in silico" calculations.

    Science.gov (United States)

    Verevkin, Sergey P; Zaitsau, Dzmitry H; Emel'yanenko, Vladimir N; Schick, Christoph; Jayaraman, Saivenkataraman; Maginn, Edward J

    2012-07-14

    We used DSC for determination of the reaction enthalpy of the synthesis of the ionic liquid [C(4)mim][Cl]. A combination of DSC and quantum chemical calculations presents a new, indirect way to study thermodynamics of ionic liquids. The new procedure was validated with two direct experimental measurements and MD simulations.

  3. Effects of temperature and anion species on CO2 permeability and CO2/N2 separation coefficient through ionic liquid membranes

    International Nuclear Information System (INIS)

    Jindaratsamee, Pinyarat; Shimoyama, Yusuke; Morizaki, Hironobu; Ito, Akira

    2011-01-01

    The permeability of carbon dioxide (CO 2 ) through imidazolium-based ionic liquid membranes was measured by a sweep gas method. Six species of ionic liquids were studied in this work as follows: [emim][BF 4 ], [bmim][BF 4 ], [bmim][PF 6 ], [bmim][Tf 2 N], [bmim][OTf], and [bmim][dca]. The ionic liquids were supported with a polyvinylidene fluoride porous membrane. The measurements were performed at T = (303.15 to 343.15) K. The partial pressure difference between feed and permeate sides was 0.121 MPa. The permeability of the CO 2 increases with temperature for the all ionic liquid species. Base on solution diffusion theory, it can be explained that the diffusion coefficient of CO 2 in an ionic liquid affects the temperature dependence more strongly than the solubility coefficient. The greatest permeability was obtained with the [bmim][Tf 2 N] membrane. The membrane of [bmim][PF 6 ] presents the lowest permeability. The separation coefficient between CO 2 and N 2 through the ionic liquid membranes was also investigated at the volume fraction of CO 2 at feed side 0.10. The separation coefficient decreases with the increase of temperature for the all ionic liquid species. The membrane of [emim][BF 4 ] and [bmim][BF 4 ] gives the highest separation coefficient at constant temperature. The lowest separation coefficient was obtained from [bmim][Tf 2 N] membrane which presents the highest permeability of CO 2 .

  4. 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

  5. Fabrication of a Multi-Walled Nanotube (MWNT Ionic Liquid Electrode and Its Application for Sensing Phenolics in Red Wines

    Directory of Open Access Journals (Sweden)

    Kyo-Il Kim

    2009-08-01

    Full Text Available A multi-walled nanotube (MWNT ionic liquid was prepared by the immobilization of 1-butylimidazole bromide onto an epoxy group on a poly(glycidyl methacrylate-grafted MWNT, which was synthesized by radiation-induced graft polymerization of glycidyl methacrylate onto MWNT in an aqueous solution. Subsequently, a MWNT ionic liquid electrode was fabricated by hand-casting MWNT ionic liquid, tyrosinase, and chitosan solution as a binder on indium tin oxide (ITO glass. The sensing ranges of the MWNT ionic liquid electrode with immobilized tyrosinase was in the range of 0.01-0.08 mM in a phosphate buffer solution. The optimal conditions such as pH, temperature, and effects of different phenolic compounds were determined. The total phenolic compounds of three commercial red wines were also determined on the tyrosinase-immobilized biosensor.

  6. How ionic species structure influences phase structure and transitions from protic ionic liquids to liquid crystals to crystals.

    Science.gov (United States)

    Greaves, Tamar L; Broomhall, Hayden; Weerawardena, Asoka; Osborne, Dale A; Canonge, Bastien A; Drummond, Calum J

    2017-12-14

    The phase behaviour of n-alkylammonium (C6 to C16) nitrates and formates has been characterised using synchrotron small angle and wide angle X-ray scattering (SAXS/WAXS), differential scanning calorimetry (DSC), cross polarised optical microscopy (CPOM) and Fourier transform infrared spectroscopy (FTIR). The protic salts may exist as crystalline, liquid crystalline or ionic liquid materials depending on the alkyl chain length and temperature. n-Alkylammonium nitrates with n ≥ 6 form thermotropic liquid crystalline (LC) lamellar phases, whereas n ≥ 8 was required for the formate series to form this LC phase. The protic ionic liquid phase showed an intermediate length scale nanostructure resulting from the segregation of the polar and nonpolar components of the ionic liquid. This segregation was enhanced for longer n-alkyl chains, with a corresponding increase in the correlation length scale. The crystalline and liquid crystalline phases were both lamellar. Phase transition temperatures, lamellar d-spacings, and liquid correlation lengths for the n-alkylammonium nitrates and formates were compared with those for n-alkylammonium chlorides and n-alkylamines. Plateau regions in the liquid crystalline to liquid phase transition temperatures as a function of n for the n-alkylammonium nitrates and formates are consistent with hydrogen-bonding and cation-anion interactions between the ionic species dominating alkyl chain-chain van der Waals interactions, with the exception of the mid chained hexyl- and heptylammonium formates. The d-spacings of the lamellar phases for both the n-alkylammonium nitrates and formates were consistent with an increase in chain-chain layer interdigitation within the bilayer-based lamellae with increasing alkyl chain length, and they were comparable to the n-alkylammonium chlorides.

  7. Polyelectrolyte Properties in Mono and Multi-Valent Ionic Media: Brushes and Complex Coacervates

    Science.gov (United States)

    Farina, Robert M.

    Materials composed of polyelectrolytes have unique and interesting physical properties resulting primarily from their charged monomer segments. Polyelectrolytes, which exist in many different biological and industrial forms, have also been shown to be highly responsive to external environmental changes. Here, two specific polyelectrolyte systems, brushes and complex coacervates, are discussed in regards to how their properties can be tailored by adjusting the surrounding ionic environment with mono and multi-valent ions. End-tethered polyelectrolyte brushes, which constitute an interesting and substantial portion of polyelectrolyte applications, are well known for their ability to provide excellent lubrication and low friction when coated onto surfaces (e.g. articular cartilage and medical devices), as well as for their ability to stabilize colloidal particles in solution (e.g. paint and cosmetic materials). These properties have been extensively studied with brushes in pure mono-valent ionic media. However, polyelectrolyte brush interactions with multi-valent ions in solution are much less understood, although highly relevant considering mono and multi-valent counterions are present in most applications. Even at very low concentrations of multi-valent ions in solution, dramatic polyelectrolyte brush physical property changes can occur, resulting in collapsed chains which also adhere to one another via multi-valent bridging. Here, the strong polyelectrolyte poly(sodium styrene sulfonate) was studied using the Surface Forces Apparatus (SFA) and electrochemistry in order to investigate brush height and intermolecular interactions between two brushes as a function of multi-valent counterion population inside a brush. Complex coacervates are formed when polyanions and polycations are mixed together in proper conditions of an aqueous solution. This mixing results in a phase separation of a polymer-rich, coacervate phase composed of a chain network held together via

  8. Multi-podant diglycolamides and room temperature ionic liquid impregnated resins: an excellent combination for extraction chromatography of actinides

    NARCIS (Netherlands)

    Gujar, R.B.; Ansari, S.A.; Verboom, Willem; Mohapatra, P.K.

    2016-01-01

    Extraction chromatography resins, prepared by impregnating two multi-podant diglycolamide ligands, viz. diglycolamide-functionalized calix[4]arene (C4DGA) and tripodal diglycolamide (T-DGA) dissolved in the room temperature ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide

  9. 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

  10. Ionic diffusion in superionic-conductor melts

    International Nuclear Information System (INIS)

    Tankeshwar, K.; Tosi, M.P.

    1991-03-01

    The self-diffusion coefficients D + and D - of the two ionic species in molten AgI, CuCl, CuBr and CuI are evaluated and contrasted with those calculated for molten NaCl. The evaluation adopts a simple model for liquid state dynamics, earlier proposed by Zwanzig to justify the Stokes-Einstein formula for monatomic fluids, and by suitable approximations relates the self-diffusion coefficients to pair potentials and to the pair structure of the melt. The results offer an interpretation for molecular dynamics data showing that, whereas for a ''normal'' system such as NaCl the ratio D + /D - in the melt is of the order unity, a sizable difference between D + and D - persists in salts melting from a fast-cation conducting solid. This difference is explicitly related to liquid structure through differences in the structural backscattering of cations by cations and of halogens by halogens. The calculated magnitudes of D + /D - are quite satisfactory, while the absolute magnitudes of D + and D - are in good agreement with the data only for those salts (AgI, CuBr and NaCl) in which the masses of the two ionic species are not greatly different. (author). 21 refs, 2 tabs

  11. Calculation of thermodynamic properties of multicomponent ionic reciprocal systems

    International Nuclear Information System (INIS)

    Saboungi, M.

    1980-01-01

    Thermodynamic properties of multicomponent ionic reciprocal systems are derived using the conformal ionic solution theory. The equations obtained are more general than previous equations and depend solely on the properties of the components and on those of the binary subsystems. The behavior of dilute solutions is carefully studied leading to a priori predictions of solubility products in multicomponent systems. The solubility products and the specific bond free energy for making an ion pair, e.g., the pair (A--X) in the binary solvent BY--CY, are shown to depend upon specific ionic interactions in the binary subsystems. The equations presented are compared with equations derived from prior theories

  12. Calculation and experimental investigation of multi-component ceramic systems

    International Nuclear Information System (INIS)

    Rother, M.

    1994-12-01

    This work shows a way to combine thermodynamic calculations and experiments in order to get useful information on the constitution of metal/non-metal systems. Many data from literature are critically evaluated and used as a basis for experiments and calculations. The following multi-component systems are treated: 1. Multi-component systems of 'ceramic' materials with partially metallic bonding (carbides, nitrides, oxides, borides, carbonitrides, borocarbides, oxinitrides of the 4-8th transition group metals) 2. multi-component systems of non-metallic materials with dominant covalent bonding (SiC, Si 3 N 4 , SiB 6 , BN, Al 4 C 3 , Be 2 C) 3. multi-component systems of non-metallic materials with dominant heteropolar bonding (Al 2 O 3 , TiO 2 , BeO, SiO 2 , ZrO 2 ). The interactions between 1. and 2., 2. and 3., 1. and 3. are also considered. The latest commercially available programmes for the calculation of thermodynamical equilibria and phase diagrams are evaluated and compared considering their facilities and limits. New phase diagrams are presented for many presently unknown multi-component systems; partly known systems are completed on the basis of selected thermodynamic data. The calculations are verified by experimental investigations (metallurgical and powder technology methods). Altogether 690 systems are evaluated, 126 are calculated for the first time and 52 systems are experimentally verified. New data for 60 ternary phases are elaborated by estimating the data limits for the Gibbs energy values. A synthesis of critical evaluation of literature, calculations and experiments leads to new important information about equilibria and reaction behaviour in multi-component systems. This information is necessary to develop new stable and metastable materials. (orig./MM) [de

  13. A multi-species exchange model for fully fluctuating polymer field theory simulations.

    Science.gov (United States)

    Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

    2014-11-07

    Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

  14. Study on high density multi-scale calculation technique

    International Nuclear Information System (INIS)

    Sekiguchi, S.; Tanaka, Y.; Nakada, H.; Nishikawa, T.; Yamamoto, N.; Yokokawa, M.

    2004-01-01

    To understand degradation of nuclear materials under irradiation, it is essential to know as much about each phenomenon observed from multi-scale points of view; they are micro-scale in atomic-level, macro-level in structural scale and intermediate level. In this study for application to meso-scale materials (100A ∼ 2μm), computer technology approaching from micro- and macro-scales was developed including modeling and computer application using computational science and technology method. And environmental condition of grid technology for multi-scale calculation was prepared. The software and MD (molecular dynamics) stencil for verifying the multi-scale calculation were improved and their movement was confirmed. (A. Hishinuma)

  15. Multi-responsive ionic liquid emulsions stabilized by microgels

    NARCIS (Netherlands)

    Monteillet, H.; Workamp, M.; Li, X.; Schuur, Boelo; Kleijn, J.M.; Leermakers, F.; Sprakel, J.

    2014-01-01

    We present a complete toolbox to use responsive ionic liquid (IL) emulsions for extraction purposes. IL emulsions stabilized by responsive microgels are shown to allow rapid extraction and reversible breaking and re-emulsification. Moreover, by using a paramagnetic ionic liquid, droplets can be

  16. Multi-species biofilm of Candida albicans and non-Candida albicans Candida species on acrylic substrate

    Directory of Open Access Journals (Sweden)

    Apurva K Pathak

    2012-02-01

    Full Text Available OBJECTIVE: In polymicrobial biofilms bacteria extensively interact with Candida species, but the interaction among the different species of the Candida is yet to be completely evaluated. In the present study, the difference in biofilm formation ability of clinical isolates of four species of Candida in both single-species and multi-species combinations on the surface of dental acrylic resin strips was evaluated. MATERIAL AND METHODS: The species of Candida, isolated from multiple species oral candidiasis of the neutropenic patients, were used for the experiment. Organisms were cultured on Sabouraud dextrose broth with 8% glucose (SDB. Biofilm production on the acrylic resins strips was determined by crystal violet assay. Student's t-test and ANOVA were used to compare in vitro biofilm formation for the individual species of Candida and its different multi-species combinations. RESULTS: In the present study, differences between the mean values of the biofilm-forming ability of individual species (C. glabrata>C. krusei>C. tropicalis>C. albicans and in its multi-species' combinations (the highest for C. albicans with C. glabrata and the lowest for all the four species combination were reported. CONCLUSIONS: The findings of this study showed that biofilm-forming ability was found greater for non-Candida albicans Candida species (NCAC than for C. albicans species with intra-species variation. Presence of C. albicans in multi-species biofilms increased, whereas; C. tropicalis decreased the biofilm production with all other NCAC species.

  17. On the calculation of single ion activity coefficients in homogeneous ionic systems by application of the grand canonical ensemble

    DEFF Research Database (Denmark)

    Sloth, Peter

    1993-01-01

    The grand canonical ensemble has been used to study the evaluation of single ion activity coefficients in homogeneous ionic fluids. In this work, the Coulombic interactions are truncated according to the minimum image approximation, and the ions are assumed to be placed in a structureless......, homogeneous dielectric continuum. Grand canonical ensemble Monte Carlo calculation results for two primitive model electrolyte solutions are presented. Also, a formula involving the second moments of the total correlation functions is derived from fluctuation theory, which applies for the derivatives...... of the individual ionic activity coefficients with respect to the total ionic concentration. This formula has previously been proposed on the basis of somewhat different considerations....

  18. 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.

  19. 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...

  20. Multi-level iteration optimization for diffusive critical calculation

    International Nuclear Information System (INIS)

    Li Yunzhao; Wu Hongchun; Cao Liangzhi; Zheng Youqi

    2013-01-01

    In nuclear reactor core neutron diffusion calculation, there are usually at least three levels of iterations, namely the fission source iteration, the multi-group scattering source iteration and the within-group iteration. Unnecessary calculations occur if the inner iterations are converged extremely tight. But the convergence of the outer iteration may be affected if the inner ones are converged insufficiently tight. Thus, a common scheme suit for most of the problems was proposed in this work to automatically find the optimized settings. The basic idea is to optimize the relative error tolerance of the inner iteration based on the corresponding convergence rate of the outer iteration. Numerical results of a typical thermal neutron reactor core problem and a fast neutron reactor core problem demonstrate the effectiveness of this algorithm in the variational nodal method code NODAL with the Gauss-Seidel left preconditioned multi-group GMRES algorithm. The multi-level iteration optimization scheme reduces the number of multi-group and within-group iterations respectively by a factor of about 1-2 and 5-21. (authors)

  1. Impurity effects on ionic-liquid-based supercapacitors

    International Nuclear Information System (INIS)

    Liu, Kun; Lian, Cheng; Henderson, Douglas; Wu, Jianzhong

    2016-01-01

    Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface of a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. As a result, by comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.

  2. Impurity effects on ionic-liquid-based supercapacitors

    Science.gov (United States)

    Liu, Kun; Lian, Cheng; Henderson, Douglas; Wu, Jianzhong

    2017-02-01

    Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface of a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. By comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.

  3. Structure and dynamics of mica-confined films of [C10C1Pyrr][NTf2] ionic liquid

    Science.gov (United States)

    Freitas, Adilson Alves de; Shimizu, Karina; Smith, Alexander M.; Perkin, Susan; Canongia Lopes, José Nuno

    2018-05-01

    The structure of the ionic liquid 1-decyl-1-methylpyrrolidinium bis[(trifluoromethane)sulfonyl]imide, [C10C1Pyrr][NTf2], has been probed using Molecular Dynamics (MD) simulations. The simulations endeavour to model the behaviour of the ionic liquid in bulk isotropic conditions and also at interfaces and in confinement. The MD results have been confronted and validated with scattering and surface force experiments reported in the literature. The calculated structure factors, distribution functions, and density profiles were able to provide molecular and mechanistic insights into the properties of these long chain ionic liquids under different conditions, in particular those that lead to the formation of multi-layered ionic liquid films in confinement. Other properties inaccessible to experiment such as in-plane structures and relaxation rates within the films have also been analysed. Overall the work contributes structural and dynamic information relevant to many applications of ionic liquids with long alkyl chains, ranging from nanoparticle synthesis to lubrication.

  4. Understanding Microbial Multi-Species Symbioses

    Science.gov (United States)

    Aschenbrenner, Ines A.; Cernava, Tomislav; Berg, Gabriele; Grube, Martin

    2016-01-01

    Lichens are commonly recognized as a symbiotic association of a fungus and a chlorophyll containing partner, either green algae or cyanobacteria, or both. The fungus provides a suitable habitat for the partner, which provides photosynthetically fixed carbon as energy source for the system. The evolutionary result of the self-sustaining partnership is a unique joint structure, the lichen thallus, which is indispensable for fungal sexual reproduction. The classical view of a dual symbiosis has been challenged by recent microbiome research, which revealed host-specific bacterial microbiomes. The recent results about bacterial associations with lichens symbioses corroborate their notion as a multi-species symbiosis. Multi-omics approaches have provided evidence for functional contribution by the bacterial microbiome to the entire lichen meta-organism while various abiotic and biotic factors can additionally influence the bacterial community structure. Results of current research also suggest that neighboring ecological niches influence the composition of the lichen bacterial microbiome. Specificity and functions are here reviewed based on these recent findings, converging to a holistic view of bacterial roles in lichens. Finally we propose that the lichen thallus has also evolved to function as a smart harvester of bacterial symbionts. We suggest that lichens represent an ideal model to study multi-species symbiosis, using the recently available omics tools and other cutting edge methods. PMID:26925047

  5. Effect of Structure on Transport Properties (Viscosity, Ionic Conductivity, and Self-Diffusion Coefficient) of Aprotic Heterocyclic Anion (AHA) Room-Temperature Ionic Liquids. 1. Variation of Anionic Species.

    Science.gov (United States)

    Sun, Liyuan; Morales-Collazo, Oscar; Xia, Han; Brennecke, Joan F

    2015-12-03

    A series of room temperature ionic liquids (RTILs) based on 1-ethyl-3-methylimidazolium ([emim](+)) with different aprotic heterocyclic anions (AHAs) were synthesized and characterized as potential electrolyte candidates for lithium ion batteries. The density and transport properties of these ILs were measured over the temperature range between 283.15 and 343.15 K at ambient pressure. The temperature dependence of the transport properties (viscosity, ionic conductivity, self-diffusion coefficient, and molar conductivity) is fit well by the Vogel-Fulcher-Tamman (VFT) equation. The best-fit VFT parameters, as well as linear fits to the density, are reported. The ionicity of these ILs was quantified by the ratio of the molar conductivity obtained from the ionic conductivity and molar concentration to that calculated from the self-diffusion coefficients using the Nernst-Einstein equation. The results of this study, which is based on ILs composed of both a planar cation and planar anions, show that many of the [emim][AHA] ILs exhibit very good conductivity for their viscosities and provide insight into the design of ILs with enhanced dynamics that may be suitable for electrolyte applications.

  6. Closure relations for the multi-species Euler system. Construction and study of relaxation schemes for the multi-species and multi-components Euler systems; Relations de fermeture pour le systeme des equations d'Euler multi-especes. Construction et etude de schemas de relaxation en multi-especes et en multi-constituants

    Energy Technology Data Exchange (ETDEWEB)

    Dellacherie, St. [CEA Saclay, Dir. de l' Energie Nucleaire DEN/SFNME/LMPE, Lab. de Modelisation Physique et de l' Enrichissement, 91 - Gif sur Yvette (France); Rency, N. [Paris-11 Univ., CNRS UMR 8628, 91 - Orsay (France)

    2001-07-01

    After having recalled the formal convergence of the semi-classical multi-species Boltzmann equations toward the multi-species Euler system (i.e. mixture of gases having the same velocity), we generalize to this system the closure relations proposed by B. Despres and by F. Lagoutiere for the multi-components Euler system (i.e. mixture of non miscible fluids having the same velocity). Then, we extend the energy relaxation schemes proposed by F. Coquel and by B. Perthame for the numerical resolution of the mono-species Euler system to the multi-species isothermal Euler system and to the multi-components isobar-isothermal Euler system. This allows to obtain a class of entropic schemes under a CFL criteria. In the multi-components case, this class of entropic schemes is perhaps a way for the treatment of interface problems and, then, for the treatment of the numerical mixture area by using a Lagrange + projection scheme. Nevertheless, we have to find a good projection stage in the multi-components case. At last, in the last chapter, we discuss, through the study of a dynamical system, about a system proposed by R. Abgrall and by R. Saurel for the numerical resolution of the multi-components Euler system.

  7. Inferring species trees from incongruent multi-copy gene trees using the Robinson-Foulds distance

    Science.gov (United States)

    2013-01-01

    Background Constructing species trees from multi-copy gene trees remains a challenging problem in phylogenetics. One difficulty is that the underlying genes can be incongruent due to evolutionary processes such as gene duplication and loss, deep coalescence, or lateral gene transfer. Gene tree estimation errors may further exacerbate the difficulties of species tree estimation. Results We present a new approach for inferring species trees from incongruent multi-copy gene trees that is based on a generalization of the Robinson-Foulds (RF) distance measure to multi-labeled trees (mul-trees). We prove that it is NP-hard to compute the RF distance between two mul-trees; however, it is easy to calculate this distance between a mul-tree and a singly-labeled species tree. Motivated by this, we formulate the RF problem for mul-trees (MulRF) as follows: Given a collection of multi-copy gene trees, find a singly-labeled species tree that minimizes the total RF distance from the input mul-trees. We develop and implement a fast SPR-based heuristic algorithm for the NP-hard MulRF problem. We compare the performance of the MulRF method (available at http://genome.cs.iastate.edu/CBL/MulRF/) with several gene tree parsimony approaches using gene tree simulations that incorporate gene tree error, gene duplications and losses, and/or lateral transfer. The MulRF method produces more accurate species trees than gene tree parsimony approaches. We also demonstrate that the MulRF method infers in minutes a credible plant species tree from a collection of nearly 2,000 gene trees. Conclusions Our new phylogenetic inference method, based on a generalized RF distance, makes it possible to quickly estimate species trees from large genomic data sets. Since the MulRF method, unlike gene tree parsimony, is based on a generic tree distance measure, it is appealing for analyses of genomic data sets, in which many processes such as deep coalescence, recombination, gene duplication and losses as

  8. On the calculation of multi-group fission spectrum vectors

    International Nuclear Information System (INIS)

    Mueller, E.Z.

    1984-05-01

    In this report, the problem of calculating fission spectrum vectors in a consistent manner is formulated. The practical implications of using fission spectrum vectors in multi-group transport calculations are also addressed. The significance of the weighting spectra used for the calculation of fission spectrum vectors is illustrated for the case of a simple neutronic assembly

  9. Characterization of an Ar/O2 magnetron plasma by a multi-species Monte Carlo model

    International Nuclear Information System (INIS)

    Bultinck, E; Bogaerts, A

    2011-01-01

    A combined Monte Carlo (MC)/analytical surface model is developed to study the plasma processes occurring during the reactive sputter deposition of TiO x thin films. This model describes the important plasma species with a MC approach (i.e. electrons, Ar + ions, O 2 + ions, fast Ar atoms and sputtered Ti atoms). The deposition of the TiO x film is treated by an analytical surface model. The implementation of our so-called multi-species MC model is presented, and some typical calculation results are shown, such as densities, fluxes, energies and collision rates. The advantages and disadvantages of the multi-species MC model are illustrated by a comparison with a particle-in-cell/Monte Carlo collisions (PIC/MCC) model. Disadvantages include the fact that certain input values and assumptions are needed. However, when these are accounted for, the results are in good agreement with the PIC/MCC simulations, and the calculation time has drastically decreased, which enables us to simulate large and complicated reactor geometries. To illustrate this, the effect of larger target-substrate distances on the film properties is investigated. It is shown that a stoichiometric film is deposited at all investigated target-substrate distances (24, 40, 60 and 80 mm). Moreover, a larger target-substrate distance promotes film uniformity, but the deposition rate is much lower.

  10. 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.)

  11. 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

  12. Multi-species Ionic Diffusion in Concrete with Account to Interaction Between Ions in the Pore Solution and the Cement Hydrates

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2007-01-01

    results concerning the multi-species action during chloride penetration. In the model the chemical interaction between ions in solids and in pore solution is assumed governed by simple ion exchange processes only. The drawback using this approach is that the chemical part is lacking important physical...... relevance in terms of standard solubility thermodynamics. On the other hand the presented model is capable of accurately simulate the well documented peak behavior of the chloride profiles and the measured high content of calcium ions in pore solution under conditions when also chlorides is present...

  13. 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

  14. 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.

  15. Multi-species genetic connectivity in a terrestrial habitat network.

    Science.gov (United States)

    Marrotte, Robby R; Bowman, Jeff; Brown, Michael G C; Cordes, Chad; Morris, Kimberley Y; Prentice, Melanie B; Wilson, Paul J

    2017-01-01

    Habitat fragmentation reduces genetic connectivity for multiple species, yet conservation efforts tend to rely heavily on single-species connectivity estimates to inform land-use planning. Such conservation activities may benefit from multi-species connectivity estimates, which provide a simple and practical means to mitigate the effects of habitat fragmentation for a larger number of species. To test the validity of a multi-species connectivity model, we used neutral microsatellite genetic datasets of Canada lynx ( Lynx canadensis ), American marten ( Martes americana ), fisher ( Pekania pennanti ), and southern flying squirrel ( Glaucomys volans ) to evaluate multi-species genetic connectivity across Ontario, Canada. We used linear models to compare node-based estimates of genetic connectivity for each species to point-based estimates of landscape connectivity (current density) derived from circuit theory. To our knowledge, we are the first to evaluate current density as a measure of genetic connectivity. Our results depended on landscape context: habitat amount was more important than current density in explaining multi-species genetic connectivity in the northern part of our study area, where habitat was abundant and fragmentation was low. In the south however, where fragmentation was prevalent, genetic connectivity was correlated with current density. Contrary to our expectations however, locations with a high probability of movement as reflected by high current density were negatively associated with gene flow. Subsequent analyses of circuit theory outputs showed that high current density was also associated with high effective resistance, underscoring that the presence of pinch points is not necessarily indicative of gene flow. Overall, our study appears to provide support for the hypothesis that landscape pattern is important when habitat amount is low. We also conclude that while current density is proportional to the probability of movement per unit area

  16. Multi-group diffusion perturbation calculation code. PERKY (2002)

    Energy Technology Data Exchange (ETDEWEB)

    Iijima, Susumu; Okajima, Shigeaki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2002-12-01

    Perturbation calculation code based on the diffusion theory ''PERKY'' is designed for nuclear characteristic analyses of fast reactor. The code calculates reactivity worth on the multi-group diffusion perturbation theory in two or three dimensional core model and kinetics parameters such as effective delayed neutron fraction, prompt neutron lifetime and absolute reactivity scale factor ({rho}{sub 0} {delta}k/k) for FCA experiments. (author)

  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. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

    Science.gov (United States)

    Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.

    2018-05-01

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

  19. A multi-species multi-fleet bioeconomic simulation model for the English Channel artisanal fisheries

    DEFF Research Database (Denmark)

    Ulrich, Clara; Le Gallic, B.; Dunn, M.R.

    2002-01-01

    Considering the large number of technical interactions between various fishing activities, the English Channel (ICES divisions VIId and VIIe) fisheries may be regarded as one large and diverse multi-country, multi-gear and multi-species artisanal fishery, although rarely studied as such. A whole...... of the model is to study the long-term consequences of various management alternatives on the economic situation of the English and French fleets fishing in the area and on exploited resources. The model describes this feature through the links between three entities on the one hand (stocks, fleets...... and "metiers", i.e. gear x target species x fishing area), and three modules on the other hand (activity, biological production and economics). The model is described and some simulation results are presented. An example simulating a decrease of one fleet segment effort illustrates these technical interactions...

  20. 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

  1. An effect of cation functionalization on thermophysical properties of ionic liquids and solubility of glucose in them – Measurements and PC-SAFT calculations

    International Nuclear Information System (INIS)

    Paduszyński, Kamil; Okuniewski, Marcin; Domańska, Urszula

    2016-01-01

    Highlights: • Density, viscosity and DSC thermograms for four ionic liquids were measured. • New data on solubility of glucose in ionic liquids were presented. • An impact of cation functionalization on solubility was established. • Apparent thermodynamic functions of dissolution were determined. • Modeling of the studied systems with PC-SAFT equation of state was performed. - Abstract: This contribution is concerned with thermodynamic investigation on thermophysical properties of four ionic liquids based on dicyanamide anion. The ionic liquids under study differ in substituent attached to imidazolium cation, so that an impact of terminal functional groups on the considered properties is established. Discussion is presented in terms of molecular packing and interactions (polarity, hydrogen bonding) between molecules forming system. Differential scanning calorimetry thermograms, density and viscosity were the investigated properties of pure ionic liquids. Moreover, new data sets on solubility of glucose in ionic liquids are presented. Analysis of the temperature-dependent solubility data by means of modified Van’t Hoff equation is given and apparent thermodynamic functions of dissolution are calculated. Thermodynamic modeling of the (solid + liquid) equilibrium phase diagrams was carried out by means of perturbed-chain statistical associating fluid theory (PC-SAFT). It is evidenced that consistent and accurate thermodynamic description of complex cross-associating {ionic liquid + sugar} systems can be achieved by using simple (but physically grounded) molecular schemes, assuming that two adjustable binary corrections are introduced.

  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. 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?

  4. 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?

  5. AIE-doped poly(ionic liquid) photonic spheres: a single sphere-based customizable sensing platform for the discrimination of multi-analytes† †Electronic supplementary information (ESI) available: Synthesis and characterization of the AIE luminogen, experimental details, response profiles and results of the multivariate analysis. See DOI: 10.1039/c7sc02409f Click here for additional data file.

    Science.gov (United States)

    Zhang, Wanlin; Gao, Ning; Cui, Jiecheng; Wang, Chen; Wang, Shiqiang; Zhang, Guanxin; Dong, Xiaobiao

    2017-01-01

    By simultaneously exploiting the unique properties of ionic liquids and aggregation-induced emission (AIE) luminogens, as well as photonic structures, a novel customizable sensing system for multi-analytes was developed based on a single AIE-doped poly(ionic liquid) photonic sphere. It was found that due to the extraordinary multiple intermolecular interactions involved in the ionic liquid units, one single sphere could differentially interact with broader classes of analytes, thus generating response patterns with remarkable diversity. Moreover, the optical properties of both the AIE luminogen and photonic structure integrated in the poly(ionic liquid) sphere provide multidimensional signal channels for transducing the involved recognition process in a complementary manner and the acquisition of abundant and sufficient sensing information could be easily achieved on only one sphere sensor element. More importantly, the sensing performance of our poly(ionic liquid) photonic sphere is designable and customizable through a simple ion-exchange reaction and target-oriented multi-analyte sensing can be conveniently realized using a selective receptor species, such as counterions, showing great flexibility and extendibility. The power of our single sphere-based customizable sensing system was exemplified by the successful on-demand detection and discrimination of four multi-analyte challenge systems: all 20 natural amino acids, nine important phosphate derivatives, ten metal ions and three pairs of enantiomers. To further demonstrate the potential of our spheres for real-life application, 20 amino acids in human urine and their 26 unprecedented complex mixtures were also discriminated between by the single sphere-based array. PMID:28989662

  6. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk; Ridley, Trevor, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom); Vrønning Hoffmann, Søren, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu; Jones, Nykola C., E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Coreno, Marcello, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [CNR-ISM, Basovizza Area Science Park, 1-34149 Trieste (Italy); De Simone, Monica, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@shu.edu.cn, E-mail: alberto.baiardi@sns.it, E-mail: kipeters@wsu.edu [CNR-IOM Laboratorio TASC, Trieste (Italy); Grazioli, Cesare [CNR-IOM Laboratorio TASC, Trieste (Italy); Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste (Italy); Zhang, Teng [Department of Physics and Astronomy, University of Uppsala, Uppsala (Sweden); and others

    2016-03-28

    New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X{sup 2}B{sub 1}(3b{sub 1}{sup −1}) < A{sup 2}A{sub 2}(1a{sub 2}{sup −1}) < B{sup 2}B{sub 2}(6b{sub 2}{sup −1}) < C{sup 2}B{sub 1}(2b{sub 1}{sup −1}). The absorption onset near 4.6 eV has been investigated using MRD-CI and TDDFT calculations; the principal component of this band is {sup 1}B{sub 2} and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. The other low-lying absorption band near 5.8 eV is dominated by a {sup 1}A{sub 1} state, but an underlying weak {sup 1}B{sub 1} state (πσ{sup ∗}) is also found. The strongest band in the VUV spectrum near 6.7 eV is poorly resolved and is analyzed in terms of two ππ{sup ∗} states of

  7. Best-estimated multi-dimensional calculation during LB LOCA for APR1400

    International Nuclear Information System (INIS)

    Oh, D. Y.; Bang, Y. S.; Cheong, A. J.; Woong, S.; Korea, W.

    2010-01-01

    Best-estimated (BE) calculation with uncertainty quantification for the emergency core cooling system (ECCS) performance analysis during Loss of Coolant Accident (LOCA) is more broadly used in nuclear industries and regulations. In Korea, demand on regulatory audit calculation is continuously increasing to support the safety review for life extension, power up-rating and advanced nuclear reactor design. The thermal-hydraulic system code, MARS (Multi-dimensional Analysis of Reactor Safety), with multi-dimensional capability is used for audit calculation. It achieves to describe the complicated phenomena in reactor coolant system by very effectively consolidating the one dimensional RELAP5/MOD3 with the multidimensional COBRA-TF codes. The advanced power reactors (APR1400) to be evaluated has four separated hydraulic trains of the high pressure injection system (HPSI) with direct vessel injection (DVI) which is different from the existing commercial PWRs. Also, the therma-hydraulic behavior of DVI plant would be considerably different from that of a cold-leg safety injection since the low pressure safety injection system are eliminated and the high pressure safety flow are injected into the specific elevation of reactor vessel downcomer. The ECCS bypass induced by the downcomer boiling due to hot wall heating of reactor vessel during reflooding phase is one of the important phenomena which should be considered in DVI plants. Therefore, in this study, BE calculation with one-dimensional (1-D) and multi-dimensional (multi-D) MARS models during LBLOCA are performed for APR1400 plant. In the multi-D evaluation, the reactor vessel is modeled by multi-D components and the specific treatment of flow path inside reactor vessel, e.g., upper guide structure, is essential. The concept of hot zone is adopted to simulate the limiting thermal-hydraulic conditions surrounding hot rod, which is similar to hot channel in 1-D. Also, alternative treatment of the hot rods in multi-D is

  8. Recent developments in biocatalysis in multiphasic ionic liquid reaction systems.

    Science.gov (United States)

    Meyer, Lars-Erik; von Langermann, Jan; Kragl, Udo

    2018-06-01

    Ionic liquids are well known and frequently used 'designer solvents' for biocatalytic reactions. This review highlights recent achievements in the field of multiphasic ionic liquid-based reaction concepts. It covers classical biphasic systems including supported ionic liquid phases, thermo-regulated multi-component solvent systems (TMS) and polymerized ionic liquids. These powerful concepts combine unique reaction conditions with a high potential for future applications on a laboratory and industrial scale. The presence of a multiphasic system simplifies downstream processing due to the distribution of the catalyst and reactants in different phases.

  9. 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

  10. Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

    Science.gov (United States)

    Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

    2018-01-01

    We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

  11. Nanomolar simultaneous determination of levodopa and serotonin at a novel carbon ionic liquid electrode modified with Co(OH)2 nanoparticles and multi-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Babaei, Ali; Taheri, Ali Reza; Aminikhah, Majid

    2013-01-01

    Highlights: ► A novel modified carbon ionic liquid electrode is fabricated as Nafion/Co(OH) 2 –MWCNTs/CILE. ► The modified electrode was used as the new sensor for nanomolar simultaneous determinations of L-dopa and serotonin. ► The electrode was impermeable to uric acid and ascorbic acid and other anionic species as electroactive coexistent compounds. ► Several techniques as cyclic voltammetry, differential pulse voltammetry and chronoamperometry were used for investigations. ► The proposed sensor showed a wide linear range, low detection limit, high stability and good reproducibility. -- Abstract: A novel modified carbon ionic liquid electrode is prepared as an electrochemical sensor for simultaneous determination of levodopa (L-dopa) and serotonin (5-HT). The experimental results suggest that a carbon ionic liquid electrode modified with multi-walled carbon nanotubes and cobalt hydroxide nanoparticles, and coated with Nafion (Nafion/Co(OH) 2 –MWCNTs/CILE), accelerates the electron transfer reactions of L-dopa and 5-HT. In addition it shows no significant interferences of uric acid and ascorbic acid as electroactive coexistent compounds with L-dopa and 5-HT in biological systems. The fabricated sensor revealed some advantages such as convenient preparation, good stability and high sensitivity toward 5-HT and L-dopa determination. The DPV data showed that the obtained anodic peak currents were linearly dependent on the L-dopa and 5-HT concentrations in the range of 0.25–225 and 0.05–75 μmol L −1 , respectively. The applicability of the modified electrode was demonstrated by simultaneous determination of 5-HT and L-dopa in human serum

  12. Species composition of a soil invertebrate multi-species test system determines the level of ecotoxicity

    DEFF Research Database (Denmark)

    Sechi, Valentina; D'Annibale, Alessandra; Maraldo, Kristine

    2014-01-01

    A soil multi-species, SMS, experimental test system consisting of the natural microbial community, five collembolan species and a predatory mite along with either Enchytraeus crypticus or the earthworm Eisenia fetida were exposed to α-cypermethrin. A comparison of the performance of these two typ...

  13. 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.

  14. pH and ion strength modulated ionic species loading in mesoporous silica nanoparticles

    International Nuclear Information System (INIS)

    Liu, Wei; Liu, Jianbo; Yang, Xiaohai; Wang, Kemin; Wang, Qing; Yang, Meng; Li, Li; Xu, Jianguo

    2013-01-01

    Mesoporous silica nanoparticles (MSN) have emerged as appealing host materials to accommodate guest molecules for biomedical applications, and recently various methods have been developed to modulate the loading of guest molecules in the silica matrix. Herein, it was demonstrated that pH and ion strength showed great influence on the loading of charged species into the nanoparticles, taking MCM-41 as a host MSN model and methylviologen (MV 2+ ) and 1,5-naphthalene disulfonate (NDS 2− ) as typical charged ionic guest molecules. As the pH increased from 3.0 to 8.0, the loading amount of MV 2+ increased gradually, while on the contrary, it decreased gradually for NDS 2− , for the solution pH changed the electrostatic interaction between the silica matrix and the ionic guest molecules. Additionally, the adding of NaCl reduced the electrostatic interaction, which resulted in a decreasing of the electrostatic rejection and electrostatic accumulation for the molecules carrying the same and the opposite charge to the particle respectively. Thus, pH and ion strength can be employed as simple approaches to modulate the loading of charged molecules and permselectivity in MSN. This work has a definite guidance function for molecule loading, transport modulation, controlled release as well as sensors based on MSN. (paper)

  15. Method for calculating ionic and electronic defect concentrations in y-stabilised zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Poulsen, F W [Risoe National Lab., Materials Research Dept., Roskilde (Denmark)

    1997-10-01

    A numerical (trial and error) method for calculation of concentration of ions, vacancies and ionic and electronic defects in solids (Brouwer-type diagrams) is presented. No approximations or truncations of the set of equations describing the chemistry for the various defect regions are used. Doped zirconia and doped thoria with simultaneous presence of protonic and electronic defects are taken as examples: 7 concentrations as function of oxygen partial pressure and/or water vapour partial pressure are determined. Realistic values for the equilibrium constants for equilibration with oxygen gas and water vapour, as well as for the internal equilibrium between holes and electrons were taken from the literature. The present mathematical method is versatile - it has also been employed by the author to treat more complex systems, such as perovskite structure oxides with over- and under-stoichiometry in oxygen, cation vacancies and simultaneous presence of protons. (au) 6 refs.

  16. A comparison of fisheries biological reference points estimated from temperature-specific multi-species and single-species climate-enhanced stock assessment models

    Science.gov (United States)

    Holsman, Kirstin K.; Ianelli, James; Aydin, Kerim; Punt, André E.; Moffitt, Elizabeth A.

    2016-12-01

    Multi-species statistical catch at age models (MSCAA) can quantify interacting effects of climate and fisheries harvest on species populations, and evaluate management trade-offs for fisheries that target several species in a food web. We modified an existing MSCAA model to include temperature-specific growth and predation rates and applied the modified model to three fish species, walleye pollock (Gadus chalcogrammus), Pacific cod (Gadus macrocephalus) and arrowtooth flounder (Atheresthes stomias), from the eastern Bering Sea (USA). We fit the model to data from 1979 through 2012, with and without trophic interactions and temperature effects, and use projections to derive single- and multi-species biological reference points (BRP and MBRP, respectively) for fisheries management. The multi-species model achieved a higher over-all goodness of fit to the data (i.e. lower negative log-likelihood) for pollock and Pacific cod. Variability from water temperature typically resulted in 5-15% changes in spawning, survey, and total biomasses, but did not strongly impact recruitment estimates or mortality. Despite this, inclusion of temperature in projections did have a strong effect on BRPs, including recommended yield, which were higher in single-species models for Pacific cod and arrowtooth flounder that included temperature compared to the same models without temperature effects. While the temperature-driven multi-species model resulted in higher yield MBPRs for arrowtooth flounder than the same model without temperature, we did not observe the same patterns in multi-species models for pollock and Pacific cod, where variability between harvest scenarios and predation greatly exceeded temperature-driven variability in yield MBRPs. Annual predation on juvenile pollock (primarily cannibalism) in the multi-species model was 2-5 times the annual harvest of adult fish in the system, thus predation represents a strong control on population dynamics that exceeds temperature

  17. First record of multi-species synchronous coral spawning from Malaysia

    Directory of Open Access Journals (Sweden)

    Alvin Chelliah

    2015-02-01

    Full Text Available Knowledge about the timing and synchrony of coral spawning has important implications for both the ecology and management of coral reef ecosystems. Data on the timing of spawning and extent of synchrony, however, are still lacking for many coral reefs, particularly from equatorial regions and from locations within the coral triangle. Here we present the first documentation of a multi-species coral spawning event from reefs around Pulau Tioman, Peninsular Malaysia, a popular diving and tourist destination located on the edge of the coral triangle. At least 8 coral species from 3 genera (Acropora, Montipora and Porites participated in multi-species spawning over five nights in April 2014, between two nights before and two nights after the full moon. In addition, two Acropora species were witnessed spawning one night prior to the full moon in October 2014. While two of the Acropora species that reproduced in April (A. millepora and A. nasuta exhibited highly synchronous spawning (100% of sampled colonies, two other common species (A. hyacinthus and A. digitifera did not contain visible eggs in the majority of colonies sampled (i.e., <15% of colonies in either April or October, suggesting that these species spawn at other times of the year. To the best of our knowledge, this is the first detailed documented observation of multi-species coral spawning from reefs in Malaysia. These data provide further support for the contention that this phenomenon is a feature of all speciose coral assemblages, including equatorial reefs. More research is needed, however, to determine the seasonal cycles and extent of spawning synchrony on these reefs and elsewhere in Malaysia.

  18. PM2.5 and Associated Ionic Species in a Sub-urban Coastal Area of Kuala Terengganu, Southern South China Sea (Malaysia)

    International Nuclear Information System (INIS)

    Norhayati Mohd Tahir; Meikee, Koh; Suhaimi Suratman

    2013-01-01

    PM 2.5 mass concentration and associated water-soluble ionic species in a sub-urban coastal area of Kuala Terengganu, Malaysia were investigated intermittently from year 2006 to 2009. A total of 78 weekly PM 2.5 samples were analyzed. The mass concentration of PM 2.5 exhibited annual, seasonal and diurnal variations. Temporal distributions of rainfall, sporadic haze episodes and local air flow (sea breeze circulation) were factors controlling PM 2.5 mass variations in the study area. Although the PM 2.5 concentrations were increased during haze episodes in 2006 (August and October) and 2007 (October), their concentrations however, were still within the international guidelines. The average concentration of individual ions was in decreasing trend; SO 4 2- > NH 4 + > K + > Na + > NO 3 - > Cl - > Ca 2+ . The concentrations of SO 42- and NH 4 + accounted for > 70 % of the water-soluble aerosol mass. More than 80 % of ionic species associated with PM 2.5 are from non-marine sources. Major processes affecting the ionic composition of PM 2.5 are biomass burning, crustal loading and sea spray. Air quality mitigation strategies should focus on anthropogenic activities emitting SO 2 , which promotes aerosol SO 4 2- formation. (author)

  19. Multi-Center Electronic Structure Calculations for Plasma Equation of State

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, B G; Johnson, D D; Alam, A

    2010-12-14

    We report on an approach for computing electronic structure utilizing solid-state multi-center scattering techniques, but generalized to finite temperatures to model plasmas. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.

  20. The Hildebrand solubility parameters of ionic liquids-part 2.

    Science.gov (United States)

    Marciniak, Andrzej

    2011-01-01

    The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods.

  1. 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.

  2. Coulombic interactions and multicomponent ionic dispersion during transport of charged species in heterogeneous porous media

    DEFF Research Database (Denmark)

    Muniruzzaman, Muhammad; Rolle, Massimo

    Electrochemical cross-coupling plays a significant role for transport of charged species in porous media [1, 2]. In this study we performed flow-through experiments in a quasi two-dimensional setup using dilute solutions of strong electrolytes to study the influence of charge interactions on mass...... occurred. To quantitatively interpret the outcomes of our laboratory experiments in the spatially variable flow fields we developed a two dimensional numerical model based on a multicomponent formulation, on charge conservation and on the accurate description of transverse dispersion. The results...... of the multicomponent transport simulations were compared with the high-resolution (5 mm spacing) concentration measurements of the ionic species at the outlet of the flow-through domain. The excellent agreement between the measured concentrations and the results of purely forward numerical simulations demonstrates...

  3. Multi-Group Covariance Data Generation from Continuous-Energy Monte Carlo Transport Calculations

    International Nuclear Information System (INIS)

    Lee, Dong Hyuk; Shim, Hyung Jin

    2015-01-01

    The sensitivity and uncertainty (S/U) methodology in deterministic tools has been utilized for quantifying uncertainties of nuclear design parameters induced by those of nuclear data. The S/U analyses which are based on multi-group cross sections can be conducted by an simple error propagation formula with the sensitivities of nuclear design parameters to multi-group cross sections and the covariance of multi-group cross section. The multi-group covariance data required for S/U analysis have been produced by nuclear data processing codes such as ERRORJ or PUFF from the covariance data in evaluated nuclear data files. However in the existing nuclear data processing codes, an asymptotic neutron flux energy spectrum, not the exact one, has been applied to the multi-group covariance generation since the flux spectrum is unknown before the neutron transport calculation. It can cause an inconsistency between the sensitivity profiles and the covariance data of multi-group cross section especially in resolved resonance energy region, because the sensitivities we usually use are resonance self-shielded while the multi-group cross sections produced from an asymptotic flux spectrum are infinitely-diluted. In order to calculate the multi-group covariance estimation in the ongoing MC simulation, mathematical derivations for converting the double integration equation into a single one by utilizing sampling method have been introduced along with the procedure of multi-group covariance tally

  4. The Hildebrand Solubility Parameters of Ionic Liquids—Part 2

    Science.gov (United States)

    Marciniak, Andrzej

    2011-01-01

    The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods. PMID:21747694

  5. The Hildebrand Solubility Parameters of Ionic Liquids—Part 2

    Directory of Open Access Journals (Sweden)

    Andrzej Marciniak

    2011-06-01

    Full Text Available The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods.

  6. 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.

  7. 77 FR 60457 - Draft Midwest Wind Energy Multi-Species Habitat Conservation Plan Within Eight-State Planning...

    Science.gov (United States)

    2012-10-03

    ...-FF03E00000] Draft Midwest Wind Energy Multi-Species Habitat Conservation Plan Within Eight-State Planning... of comments pertaining to the development of the Midwest Wind Energy Multi-Species Habitat..., intend to prepare the Midwest Wind Energy Multi-Species Habitat Conservation Plan (MSHCP) under the...

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

    Energy Technology Data Exchange (ETDEWEB)

    Dr. R. G. Reddy

    2007-09-01

    phenomena involved in aluminum deposition on copper in AlCl3-BMIMCl electrolyte was found to be instantaneous followed by diffusion controlled three-dimensional growth of nuclei. Diffusion coefficient (Do) of the electroactive species Al2Cl7¯ ion was in the range from 6.5 to 3.9×10–7 cm2∙s–1 at a temperature of 30°C. Relatively little research efforts have been made toward the fundamental understanding and modeling of the species transport and transformation information involved in ionic liquid mixtures, which eventually could lead to quantification of electrochemical properties. Except that experimental work in this aspect usually is time consuming and expensive, certain characteristics of ionic liquids also made barriers for such analyses. Low vapor pressure and high viscosity make them not suitable for atomic absorption spectroscopic measurement. In addition, aluminum electrodeposition in ionic liquid electrolytes are considered to be governed by multi-component mass, heat and charge transport in laminar and turbulent flows that are often multi-phase due to the gas evolution at the electrodes. The kinetics of the electrochemical reactions is in general complex. Furthermore, the mass transfer boundary layer is about one order of magnitude smaller than the thermal and hydrodynamic boundary layer (Re=10,000). Other phenomena that frequently occur are side reactions and temperature or concentration driven natural convection. As a result of this complexity, quantitative knowledge of the local parameters (current densities, ion concentrations, electrical potential, temperature, etc.) is very difficult to obtain. This situation is a serious obstacle for improving the quality of products, efficiency of manufacturing and energy consumption. The gap between laboratory/batch scale processing with global process control and nanoscale deposit surface and materials specifications needs to be bridged. A breakthrough can only be realized if on each scale the occurring phenomena

  9. Soft ionization of thermally evaporated hypergolic ionic liquid aerosols

    Energy Technology Data Exchange (ETDEWEB)

    University of California; ERC, Incorporated, Edwards Air Force Base; Air Force Research Laboratory, Edwards Air Force Base; National Synchrotron Radiation Research Center (NSRRC); Institute of Chemistry, Hebrew University; Koh, Christine J.; Liu, Chen-Lin; Harmon, Christopher W.; Strasser, Daniel; Golan, Amir; Kostko, Oleg; Chambreau, Steven D.; Vaghjiani, Ghanshyam L.; Leone, Stephen R.

    2011-07-19

    Isolated ion pairs of a conventional ionic liquid, 1-Ethyl-3-Methyl-Imidazolium Bis(trifluoromethylsulfonyl)imide ([Emim+][Tf2N?]), and a reactive hypergolic ionic liquid, 1-Butyl-3-Methyl-Imidazolium Dicyanamide ([Bmim+][Dca?]), are generated by vaporizing ionic liquid submicron aerosol particles for the first time; the vaporized species are investigated by dissociative ionization with tunable vacuum ultraviolet (VUV) light, exhibiting clear intact cations, Emim+ and Bmim+, presumably originating from intact ion pairs. Mass spectra of ion pair vapor from an effusive source of the hypergolic ionic liquid show substantial reactive decomposition due to the internal energy of the molecules emanating from the source. Photoionization efficiency curves in the near threshold ionization region of isolated ion pairs of [Emim+][Tf2N?]ionic liquid vapor are compared for an aerosol source and an effusive source, revealing changes in the appearance energy due to the amount of internal energy in the ion pairs. The aerosol source has a shift to higher threshold energy (~;;0.3 eV), attributed to reduced internal energy of the isolated ion pairs. The method of ionic liquid submicron aerosol particle vaporization, for reactive ionic liquids such as hypergolic species, is a convenient, thermally ?cooler? source of isolated intact ion pairs in the gas phase compared to effusive sources.

  10. 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.

  11. 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.

  12. Does alkyl chain length really matter? Structure–property relationships in thermochemistry of ionic liquids

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Zaitsau, Dzmitry H.; Emel’yanenko, Vladimir N.; Ralys, Ricardas V.; Yermalayeu, Andrei V.; Schick, Christoph

    2013-01-01

    Graphical abstract: We have shown that enthalpies of formation, enthalpies of vaporization, and lattice potential energies of alkylsubstituted imidazolium, pyridinium, and pyrrolidinium based ionic liquids with Cl and Br anions are linearly dependant on the alkyl chain length. The thermochemical properties of ILs are generally obey the group additivity rules and the values of the additivity parameters for enthalpies of formation and vaporization are very close to those for molecular compounds. - Highlights: • Alkyl substituted imidazolium, pyridinium, and pyrrolidinium based ionic liquids with anions [Cl] and [Br] were studied using DSC and ab initio methods. • The thermochemical properties of ILs generally obey the group additivity rules. • A linear dependence on the chain length of the alkyl chain of cation was found. - Abstract: DSC was used for determination of reaction enthalpies of synthesis of ionic liquids [C n mim][Cl]. A combination of DSC with quantum chemical calculations presents an indirect way to study thermodynamics of ionic liquids. The indirect procedure for vaporization enthalpy was validated with the direct experimental measurements by using thermogravimetry. First-principles calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the CBS-QB3 and G3 (MP2) theory. Experimental DSC data for homologous series of alkyl substituted imidazolium, pyridinium, and pyrrolidinium based ionic liquids with anions [Cl] and [Br] were collected from the literature. We have shown that enthalpies of formation, enthalpies of vaporization, and lattice potential energies are linearly dependant on the alkyl chain length. The thermochemical properties of ILs generally obey the group additivity rules and the values of the additivity parameters for enthalpies of formation and vaporization seem to be very close to those for molecular compounds

  13. Jointness through fishing days input in a multi-species fishery

    DEFF Research Database (Denmark)

    Hansen, Lars Gårn; Jensen, Carsten Lynge

    .g. translog, normalized quadratic). In this paper we argue that jointness in the latter, essentially separable fishery is caused by allocation of fishing days input among harvested species. We developed a structural model of a multi-species fishery where the allocation of fishing days input causes production...

  14. An adaptive self-healing ionic liquid nanocomposite membrane for olefin-paraffin separations.

    Science.gov (United States)

    Pitsch, Fee; Krull, Florian F; Agel, Friederike; Schulz, Peter; Wasserscheid, Peter; Melin, Thomas; Wessling, Matthias

    2012-08-16

    An adaptive self-healing ionic liquid nanocomposite membrane comprising a multi-layer support structure hosting the ionic salt [Ag](+) [Tf(2) N](-) is used for the separation of the olefin propylene and the paraffin propane. The ionic salt renders liquid like upon complexation with propylene, resulting in facilitated transport of propylene over propane at benchmark-setting selectivity and permeance levels. The contacting with acetylene causes the ionic salt to liquefy without showing evidence of forming explosive silver acetylide. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Molecular and ionic mimicry and the transport of toxic metals

    Science.gov (United States)

    Bridges, Christy C.; Zalups, Rudolfs K.

    2008-01-01

    Despite many scientific advances, human exposure to, and intoxication by, toxic metal species continues to occur. Surprisingly, little is understood about the mechanisms by which certain metals and metal-containing species gain entry into target cells. Since there do not appear to be transporters designed specifically for the entry of most toxic metal species into mammalian cells, it has been postulated that some of these metals gain entry into target cells, through the mechanisms of ionic and/or molecular mimicry, at the site of transporters of essential elements and/or molecules. The primary purpose of this review is to discuss the transport of selective toxic metals in target organs and provide evidence supporting a role of ionic and/or molecular mimicry. In the context of this review, molecular mimicry refers to the ability of a metal ion to bond to an endogenous organic molecule to form an organic metal species that acts as a functional or structural mimic of essential molecules at the sites of transporters of those molecules. Ionic mimicry refers to the ability of a cationic form of a toxic metal to mimic an essential element or cationic species of an element at the site of a transporter of that element. Molecular and ionic mimics can also be sub-classified as structural or functional mimics. This review will present the established and putative roles of molecular and ionic mimicry in the transport of mercury, cadmium, lead, arsenic, selenium, and selected oxyanions in target organs and tissues. PMID:15845419

  16. Molecular and ionic mimicry and the transport of toxic metals

    International Nuclear Information System (INIS)

    Bridges, Christy C.; Zalups, Rudolfs K.

    2005-01-01

    Despite many scientific advances, human exposure to, and intoxication by, toxic metal species continues to occur. Surprisingly, little is understood about the mechanisms by which certain metals and metal-containing species gain entry into target cells. Since there do not appear to be transporters designed specifically for the entry of most toxic metal species into mammalian cells, it has been postulated that some of these metals gain entry into target cells, through the mechanisms of ionic and/or molecular mimicry, at the site of transporters of essential elements and/or molecules. The primary purpose of this review is to discuss the transport of selective toxic metals in target organs and provide evidence supporting a role of ionic and/or molecular mimicry. In the context of this review, molecular mimicry refers to the ability of a metal ion to bond to an endogenous organic molecule to form an organic metal species that acts as a functional or structural mimic of essential molecules at the sites of transporters of those molecules. Ionic mimicry refers to the ability of a cationic form of a toxic metal to mimic an essential element or cationic species of an element at the site of a transporter of that element. Molecular and ionic mimics can also be sub-classified as structural or functional mimics. This review will present the established and putative roles of molecular and ionic mimicry in the transport of mercury, cadmium, lead, arsenic, selenium, and selected oxyanions in target organs and tissues

  17. 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.

  18. Recent development of ionic liquid stationary phases for liquid chromatography.

    Science.gov (United States)

    Shi, Xianzhe; Qiao, Lizhen; Xu, Guowang

    2015-11-13

    Based on their particular physicochemical characteristics, ionic liquids have been widely applied in many fields of analytical chemistry. Many types of ionic liquids were immobilized on a support like silica or monolith as stationary phases for liquid chromatography. Moreover, different approaches were developed to bond covalently ionic liquids onto the supporting materials. The obtained ionic liquid stationary phases show multi-mode mechanism including hydrophobic, hydrophilic, hydrogen bond, anion exchange, π-π, and dipole-dipole interactions. Therefore, they could be used in different chromatographic modes including ion-exchange, RPLC, NPLC and HILIC to separate various classes of compounds. This review mainly summarizes the immobilized patterns and types of ionic liquid stationary phases, their retention mechanisms and applications in the recent five years. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Ion acceleration in multi-species cathodic plasma jet

    Science.gov (United States)

    Krasov, V. I.; Paperny, V. L.

    2016-05-01

    A general expression for ion-ion coupling in a multi-species plasma jet was obtained. The expression is valid for any value of the inter-species velocity. This expression has enabled us to review a hydrodynamic problem of expanding the cathodic plasma microjet with two ion species within the respective charge states Z1 = +1 and Z2 = +2 into a vacuum. We were able to illustrate that in scenario when the initial (i.e., acquired during a process of emission from cathode's surface) difference for ion's species velocity exceeds a threshold value, the difference remains noticeable (roughly about 10% of the average jet's velocity) at a distance of a few centimeters from the emission center. At this point, it can be measured experimentally.

  20. Ionic flotation of complexing oxyanions. Thermodynamics of uranyl complexation in a sulfuric medium. Definition of selectivity conditions of the process

    International Nuclear Information System (INIS)

    Bouzat, G.

    1987-01-01

    Oxyanion ionic flotation process with dodecylamine hydrochloride as collector is studied by investigation of flotation and filtration recovery curves, suspension turbidity, conductimetric measurements, and solubility of ionic species. The process is controlled by chemical reactions of precipitation and by adsorption of surfactant confering hydrophobic or hydrophilic surface properties to the solid phase respectively when one or two monolayers of surfactant are successively adsorbed. Equilibrium constants (in terms of activity) of the uranium (VI) complexation with sulphate oxyanions are calculated through Raman spectroscopic study of uranyl sulphate aqueous solutions. The complexation results in a shift of the symmetrical stretching vibration band of U0 2 to low wavenumbers and an increase of their cross section. The solubility curves of ionic species in the precipitation of uranyl -sulphate complexes by dodecylamine hydrochloride are modelled. The knowledge of solubility products, activity coefficients of the species and critical micellar concentration of the surfactant allow the modelling of flotation recovery curves. Temperature and collector structure modifications are studied in terms of optimization parameters and uranium extraction of mine drainage water is processed. Residual concentration of surfactant is considerably lowered by adsorption on montmorillonite

  1. Species composition of a soil invertebrate multi-species test system determines the level of ecotoxicity

    International Nuclear Information System (INIS)

    Sechi, Valentina; D'Annibale, Alessandra; Maraldo, Kristine; Johansen, Anders; Bossi, Rossana; Jensen, John; Krogh, Paul Henning

    2014-01-01

    A soil multi-species, SMS, experimental test system consisting of the natural microbial community, five collembolan species and a predatory mite along with either Enchytraeus crypticus or the earthworm Eisenia fetida were exposed to α-cypermethrin. A comparison of the performance of these two types of SMSs is given to aid the development of a standard test system. E. fetida had a positive effect on the majority of the species, reducing the negative insecticide effect. E. fetida affected the species sensitivity and decreased the degradation of the insecticide due to the organic matter incorporation of earthworm food. After 8 weeks, the EC50 was 0.76 mg kg −1 for enchytraeids and ranged between 2.7 and 18.9 mg kg −1 for collembolans, more sensitive than previously observed with single species. Changes observed in the community structure and function illustrates the strength of a multi-species test system as an ecotoxicological tool compared to single species tests. -- Highlights: • Degradation of alpha-cypermethrin was faster with enchytraeids than with earthworms. • Lumbricid castings and bioturbation explains bioavailability of α-cypermethrin. • Pesticide effects on soil arthropods alter with the community composition. • Multispecies test systems are feasible with either an enchytraeid or a lumbricid. • Collembolans are more sensitive to cypermethrin with enchytraeids than with earthworms. -- Soil ecotoxicological fate and effects in multispecies test systems are affected by earthworm activity

  2. Soft Ionization of Thermally Evaporated Hypergolic Ionic Liquid Aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Koh, Christine J. [Univ. of California, Berkeley, CA (United States); Liu, Chen-Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Harmon, Christopher W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Strasser, Daniel [Univ. of California, Berkeley, CA (United States); Golan, Amir [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kostko, Oleg [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Chambreau, Steven D. [Edwards Air Force Base, ERC Inc., CA (United States); Vaghjiani, Ghanshyam L. [Air Force Research Laboratory, Edwards Air Force Base, CA (United States); Leone, Stephen R. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2011-04-20

    Isolated ion pairs of a conventional ionic liquid, 1-Ethyl-3-Methyl-Imidazolium Bis(trifluoromethylsulfonyl)imide ([Emim+][Tf2N–]), and a reactive hypergolic ionic liquid, 1-Butyl-3-Methyl-Imidazolium Dicyanamide ([Bmim+][Dca–]), are generated by vaporizing ionic liquid submicrometer aerosol particles for the first time; the vaporized species are investigated by dissociative ionization with tunable vacuum ultraviolet (VUV) light, exhibiting clear intact cations, Emim+ and Bmim+, presumably originating from intact ion pairs. Mass spectra of ion pair vapor from an effusive source of the hypergolic ionic liquid show substantial reactive decomposition due to the internal energy of the molecules emanating from the source. Also, hotoionization efficiency curves in the near threshold ionization region of isolated ion pairs of [Emim+][Tf2N] ionic liquid vapor are compared for an aerosol source and an effusive source, revealing changes in the appearance energy due to the amount of internal energy in the ion pairs. The aerosol source has a shift to higher threshold energy (~0.3 eV), attributed to reduced internal energy of the isolated ion pairs. Lastly, the method of ionic liquid submicrometer aerosol particle vaporization, for reactive ionic liquids such as hypergolic species, is a convenient, thermally “cooler” source of isolated intact ion pairs in the gas phase compared to effusive sources.

  3. 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.

  4. To eat and not be eaten: modelling resources and safety in multi-species animal groups.

    Directory of Open Access Journals (Sweden)

    Umesh Srinivasan

    Full Text Available Using mixed-species bird flocks as an example, we model the payoffs for two types of species from participating in multi-species animal groups. Salliers feed on mobile prey, are good sentinels and do not affect prey capture rates of gleaners; gleaners feed on prey on substrates and can enhance the prey capture rate of salliers by flushing prey, but are poor sentinels. These functional types are known from various animal taxa that form multi-species associations. We model costs and benefits of joining groups for a wide range of group compositions under varying abundances of two types of prey-prey on substrates and mobile prey. Our model predicts that gleaners and salliers show a conflict of interest in multi-species groups, because gleaners benefit from increasing numbers of salliers in the group, whereas salliers benefit from increasing gleaner numbers. The model also predicts that the limits to size and variability in composition of multi-species groups are driven by the relative abundance of different types of prey, independent of predation pressure. Our model emphasises resources as a primary driver of temporal and spatial group dynamics, rather than reproductive activity or predation per se, which have hitherto been thought to explain patterns of multi-species group formation and cohesion. The qualitative predictions of the model are supported by empirical patterns from both terrestrial and marine multi-species groups, suggesting that similar mechanisms might underlie group dynamics in a range of taxa. The model also makes novel predictions about group dynamics that can be tested using variation across space and time.

  5. Matrix product solution to multi-species ASEP with open boundaries

    Science.gov (United States)

    Finn, C.; Ragoucy, E.; Vanicat, M.

    2018-04-01

    We study a class of multi-species ASEP with open boundaries. The boundaries are chosen in such a way that all species of particles interact non-trivially with the boundaries, and are present in the stationary state. We give the exact expression of the stationary state in a matrix product form, and compute its normalisation. Densities and currents for the different species are then computed in terms of this normalisation.

  6. Radial electromagnetic force calculation of induction motor based on multi-loop theory

    Directory of Open Access Journals (Sweden)

    HE Haibo

    2017-12-01

    Full Text Available [Objectives] In order to study the vibration and noise of induction motors, a method of radial electromagnetic force calculation is established on the basis of the multi-loop model.[Methods] Based on the method of calculating air-gap magneto motive force according to stator and rotor fundamental wave current, the analytic formulas are deduced for calculating the air-gap magneto motive force and radial electromagnetic force generated in accordance with any stator winding and rotor conducting bar current. The multi-loop theory and calculation method for the electromagnetic parameters of a motor are introduced, and a dynamic simulation model of an induction motor built to achieve the current of the stator winding and rotor conducting bars, and obtain the calculation formula of radial electromagnetic force. The radial electromagnetic force and vibration are then estimated.[Results] The experimental results indicate that the vibration acceleration frequency and amplitude of the motor are consistent with the experimental results.[Conclusions] The results and calculation method can support the low noise design of converters.

  7. Depletion Calculations for MTR Core Using MCNPX and Multi-Group Nodal Diffusion Methods

    International Nuclear Information System (INIS)

    Jaradata, Mustafa K.; Park, Chang Je; Lee, Byungchul

    2013-01-01

    In order to maintain a self-sustaining steady-state chain reaction, more fuel than is necessary in order to maintain a steady state chain reaction must be loaded. The introduction of this excess fuel increases the net multiplication capability of the system. In this paper MCNPX and multi-group nodal diffusion theory will be used for depletion calculations for MTR core. The eigenvalue and power distribution in the core will be compared for different burnup. Multi-group nodal diffusion theory with combination of NEWT-TRITON system was used to perform depletion calculations for 3Χ3 MTR core. 2G and 6G approximations were used and compared with MCNPX results for 2G approximation the maximum difference from MCNPX was 40 mk and for 6G approximation was 6 mk which is comparable to the MCNPX results. The calculated power using nodal code was almost the same MCNPX results. Finally the results of the multi-group nodal theory were acceptable and comparable to the calculated using MCNPX

  8. Theoretical calculations of the thermodynamic stability of ionic substitutions in hydroxyapatite under an aqueous solution environment

    International Nuclear Information System (INIS)

    Matsunaga, Katsuyuki; Murata, Hidenobu; Shitara, Kazuki

    2010-01-01

    Defect formation energies in materials generally depend on chemical potentials determined by a chemical equilibrium condition. In particular, an aqueous solution environment is important for biomaterials such as hydroxyapatite studied here. Therefore, a methodology to obtain ionic chemical potentials under chemical equilibrium between solid and aqueous solution was introduced, and was applied to substitutional divalent cations formed via ion exchange with Ca 2+ in hydroxyapatite. The calculated ranking of the stability of substitutional cations in HAp was in good agreement with the experimentally observed trend. The present theoretical approach would be useful to explore the thermodynamic stability of defects in materials subjected to an aqueous solution environment.

  9. 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.

  10. Ion acceleration in multi-species cathodic plasma jet

    International Nuclear Information System (INIS)

    Krasov, V. I.; Paperny, V. L.

    2016-01-01

    A general expression for ion-ion coupling in a multi-species plasma jet was obtained. The expression is valid for any value of the inter-species velocity. This expression has enabled us to review a hydrodynamic problem of expanding the cathodic plasma microjet with two ion species within the respective charge states Z 1  = +1 and Z 2  = +2 into a vacuum. We were able to illustrate that in scenario when the initial (i.e., acquired during a process of emission from cathode's surface) difference for ion's species velocity exceeds a threshold value, the difference remains noticeable (roughly about 10% of the average jet's velocity) at a distance of a few centimeters from the emission center. At this point, it can be measured experimentally.

  11. 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.

  12. On the extraction of ion association data and transference numbers from ionic diffusivity and conductivity data in polymer electrolytes

    International Nuclear Information System (INIS)

    Stolwijk, Nicolaas A.; Kösters, Johannes; Wiencierz, Manfred; Schönhoff, Monika

    2013-01-01

    The degree of ion association in polymer electrolytes is often characterized by the Nernst–Einstein deviation parameter Δ, which quantifies the relative difference between the true ionic conductivity directly measured by electrical methods and the hypothetical maximum conductivity calculated from the individual ionic self-diffusion coefficients. Despite its unambiguous definition, the parameter Δ is a global quantity with limited explanatory power. Similar is true for the cation transport number t cat * , which relies on the same ionic diffusion coefficients usually measured by nuclear magnetic resonance or radiotracer methods. Particularly in cases when neutral ion pairs dominate over higher-order aggregates, more specific information can be extracted from the same body of experimental data that is used for the calculation of Δ and t cat * . This information concerns the pair contributions to the diffusion coefficient of cations and anions. Also the true cation transference number based on charged species only can be deduced. We present the basic theoretical framework and some pertinent examples dealing with ion pairing in polymer electrolytes

  13. 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)

  14. Daylight-driven photocatalytic degradation of ionic dyes with negatively surface-charged In{sub 2}S{sub 3} nanoflowers: dye charge-dependent roles of reactive species

    Energy Technology Data Exchange (ETDEWEB)

    Ge, Suxiang [Xuchang University, Key Laboratory of Micro-Nano Materials for Energy Storage and Conversion of Henan Province, Institute of Surface Micro and Nano Materials, and School of Chemistry and Chemical Engineering (China); Cai, Lejuan, E-mail: 494169965@qq.com [Central China Normal University, Key Laboratory of Pesticide and Chemical Biology of Ministry of Education, College of Chemistry (China); Li, Dapeng, E-mail: lidapengabc@126.com; Fa, Wenjun; Zhang, Yange; Zheng, Zhi [Xuchang University, Key Laboratory of Micro-Nano Materials for Energy Storage and Conversion of Henan Province, Institute of Surface Micro and Nano Materials, and School of Chemistry and Chemical Engineering (China)

    2015-12-15

    Even though dye degradation is a successful application of semiconductor photocatalysis, the roles of reactive species in dye degradation have not received adequate attention. In this study, we systematically investigated the degradation of two cationic dyes (rhodamine B and methylene blue) and two anionic dyes (methyl orange and orange G) over negatively surface-charged In{sub 2}S{sub 3} nanoflowers synthesized at 80 °C under indoor daylight lamp irradiation. It is notable to find In{sub 2}S{sub 3} nanoflowers were more stable in anionic dyes degradation compared to that in cationic dyes removal. The active species trapping experiments indicated photogenerated electrons were mainly responsible for cationic dyes degradation, but holes were more important in anionic dyes degradation. A surface-charge-dependent role of reactive species in ionic dye degradation was proposed for revealing such interesting phenomenon. This study would provide a new insight for preparing highly efficient daylight-driven photocatalyst for ionic dyes degradation.

  15. Multi-scale calculation based on dual domain material point method combined with molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Dhakal, Tilak Raj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-27

    This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the

  16. Electrophoretic deposition of multi-walled carbon nanotubes on porous anodic aluminum oxide using ionic liquid as a dispersing agent

    Science.gov (United States)

    Hekmat, F.; Sohrabi, B.; Rahmanifar, M. S.; Jalali, A.

    2015-06-01

    Multi-wall carbon nanotubes (MW-CNTs) have been arranged in nanochannels of anodic aluminum oxide template (AAO) by electrophoretic deposition (EPD) to make a vertically-aligned carbon nanotube (VA-CNT) based electrode. Well ordered AAO templates were prepared by a two-step anodizing process by applying a constant voltage of 45 V in oxalic acid solution. The stabilized CNTs in a water-soluble room temperature ionic liquid (1-methyl-3-octadecylimidazolium bromide), were deposited in the pores of AAO templates which were conductive by deposition of Ni nanoparticles in the bottom of pores. In order to obtain ideal results, different EPD parameters, such as concentration of MWCNTs and ionic liquid on stability of MWCNT suspensions, deposition time and voltage which are applied in EPD process and also optimal conditions for anodizing of template were investigated. The capacitive performance of prepared electrodes was analyzed by measuring the specific capacitance from cyclic voltammograms and the charge-discharge curves. A maximum value of 50 Fg-1 at the scan rate of 20 mV s-1was achieved for the specific capacitance.

  17. 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....

  18. Ion acceleration in multi-species cathodic plasma jet

    Energy Technology Data Exchange (ETDEWEB)

    Krasov, V. I.; Paperny, V. L. [Irkutsk State University, Irkutsk 664003 (Russian Federation)

    2016-05-15

    A general expression for ion-ion coupling in a multi-species plasma jet was obtained. The expression is valid for any value of the inter-species velocity. This expression has enabled us to review a hydrodynamic problem of expanding the cathodic plasma microjet with two ion species within the respective charge states Z{sub 1} = +1 and Z{sub 2} = +2 into a vacuum. We were able to illustrate that in scenario when the initial (i.e., acquired during a process of emission from cathode's surface) difference for ion's species velocity exceeds a threshold value, the difference remains noticeable (roughly about 10% of the average jet's velocity) at a distance of a few centimeters from the emission center. At this point, it can be measured experimentally.

  19. Comparative microbial modules resource: generation and visualization of multi-species biclusters.

    Science.gov (United States)

    Kacmarczyk, Thadeous; Waltman, Peter; Bate, Ashley; Eichenberger, Patrick; Bonneau, Richard

    2011-12-01

    The increasing abundance of large-scale, high-throughput datasets for many closely related organisms provides opportunities for comparative analysis via the simultaneous biclustering of datasets from multiple species. These analyses require a reformulation of how to organize multi-species datasets and visualize comparative genomics data analyses results. Recently, we developed a method, multi-species cMonkey, which integrates heterogeneous high-throughput datatypes from multiple species to identify conserved regulatory modules. Here we present an integrated data visualization system, built upon the Gaggle, enabling exploration of our method's results (available at http://meatwad.bio.nyu.edu/cmmr.html). The system can also be used to explore other comparative genomics datasets and outputs from other data analysis procedures - results from other multiple-species clustering programs or from independent clustering of different single-species datasets. We provide an example use of our system for two bacteria, Escherichia coli and Salmonella Typhimurium. We illustrate the use of our system by exploring conserved biclusters involved in nitrogen metabolism, uncovering a putative function for yjjI, a currently uncharacterized gene that we predict to be involved in nitrogen assimilation. © 2011 Kacmarczyk et al.

  20. Comparative microbial modules resource: generation and visualization of multi-species biclusters.

    Directory of Open Access Journals (Sweden)

    Thadeous Kacmarczyk

    2011-12-01

    Full Text Available The increasing abundance of large-scale, high-throughput datasets for many closely related organisms provides opportunities for comparative analysis via the simultaneous biclustering of datasets from multiple species. These analyses require a reformulation of how to organize multi-species datasets and visualize comparative genomics data analyses results. Recently, we developed a method, multi-species cMonkey, which integrates heterogeneous high-throughput datatypes from multiple species to identify conserved regulatory modules. Here we present an integrated data visualization system, built upon the Gaggle, enabling exploration of our method's results (available at http://meatwad.bio.nyu.edu/cmmr.html. The system can also be used to explore other comparative genomics datasets and outputs from other data analysis procedures - results from other multiple-species clustering programs or from independent clustering of different single-species datasets. We provide an example use of our system for two bacteria, Escherichia coli and Salmonella Typhimurium. We illustrate the use of our system by exploring conserved biclusters involved in nitrogen metabolism, uncovering a putative function for yjjI, a currently uncharacterized gene that we predict to be involved in nitrogen assimilation.

  1. Integrative taxonomy by molecular species delimitation: multi-locus data corroborate a new species of Balkan Drusinae micro-endemics.

    Science.gov (United States)

    Vitecek, Simon; Kučinić, Mladen; Previšić, Ana; Živić, Ivana; Stojanović, Katarina; Keresztes, Lujza; Bálint, Miklós; Hoppeler, Felicitas; Waringer, Johann; Graf, Wolfram; Pauls, Steffen U

    2017-06-06

    Taxonomy offers precise species identification and delimitation and thus provides basic information for biological research, e.g. through assessment of species richness. The importance of molecular taxonomy, i.e., the identification and delimitation of taxa based on molecular markers, has increased in the past decade. Recently developed exploratory tools now allow estimating species-level diversity in multi-locus molecular datasets. Here we use molecular species delimitation tools that either quantify differences in intra- and interspecific variability of loci, or divergence times within and between species, or perform coalescent species tree inference to estimate species-level entities in molecular genetic datasets. We benchmark results from these methods against 14 morphologically readily differentiable species of a well-defined subgroup of the diverse Drusinae subfamily (Trichoptera, Limnephilidae). Using a 3798 bp (6 loci) molecular data set we aim to corroborate a geographically isolated new species by integrating comparative morphological studies and molecular taxonomy. Our results indicate that only multi-locus species delimitation provides taxonomically relevant information. The data further corroborate the new species Drusus zivici sp. nov. We provide differential diagnostic characters and describe the male, female and larva of this new species and discuss diversity patterns of Drusinae in the Balkans. We further discuss potential and significance of molecular species delimitation. Finally we argue that enhancing collaborative integrative taxonomy will accelerate assessment of global diversity and completion of reference libraries for applied fields, e.g., conservation and biomonitoring.

  2. First record of multi-species synchronous coral spawning from Malaysia.

    Science.gov (United States)

    Chelliah, Alvin; Amar, Halimi Bin; Hyde, Julian; Yewdall, Katie; Steinberg, Peter D; Guest, James R

    2015-01-01

    Knowledge about the timing and synchrony of coral spawning has important implications for both the ecology and management of coral reef ecosystems. Data on the timing of spawning and extent of synchrony, however, are still lacking for many coral reefs, particularly from equatorial regions and from locations within the coral triangle. Here we present the first documentation of a multi-species coral spawning event from reefs around Pulau Tioman, Peninsular Malaysia, a popular diving and tourist destination located on the edge of the coral triangle. At least 8 coral species from 3 genera (Acropora, Montipora and Porites) participated in multi-species spawning over five nights in April 2014, between two nights before and two nights after the full moon. In addition, two Acropora species were witnessed spawning one night prior to the full moon in October 2014. While two of the Acropora species that reproduced in April (A. millepora and A. nasuta) exhibited highly synchronous spawning (100% of sampled colonies), two other common species (A. hyacinthus and A. digitifera) did not contain visible eggs in the majority of colonies sampled (i.e., Malaysia. These data provide further support for the contention that this phenomenon is a feature of all speciose coral assemblages, including equatorial reefs. More research is needed, however, to determine the seasonal cycles and extent of spawning synchrony on these reefs and elsewhere in Malaysia.

  3. Ab initio quantum chemical calculations of the interaction between radioactive elements and imidazolium based ionic liquids

    Science.gov (United States)

    Saravanan, A. V. Sai; Abishek, B.; Anantharaj, R.

    2018-04-01

    The fundamental natures of the molecular level interaction and charge transfer between specific radioactive elements and ionic liquids of 1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([BMIM]+[NTf2]-), 1-Butyl-3-methylimidazolium ethylsulfate ([BMIM]+[ES]-) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]+[BF4]-) were investigated utilising HF theory and B3LYP hybrid DFT. The ambiguity in reaction mechanism of the interacting species dictates to employ Effective Core Potential (ECP) basis sets such as UGBS, SDD, and SDDAll to account for the relativistic effects of deep core electrons in the system involving potential, heavy and hazardous radioactive elements present in nuclear waste. The SCF energy convergence of each system validates the characterisation of the molecular orbitals as a linear combination of atomic orbitals utilising fixed MO coefficients and the optimized geometry of each system is visualised based on which Mulliken partial charge analysis is carried out to account for the polarising behaviour of the radioactive element and charge transfer between the IL phase by comparison with the bare IL species.

  4. 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)

  5. Performance of Multi Walled Carbon Nanotubes Grown on Conductive Substrates as Supercapacitors Electrodes using Organic and Ionic liquid electrolytes

    Science.gov (United States)

    Winchester, Andrew; Ghosh, Sujoy; Turner, Ben; Zhang, X. F.; Talapatra, Saikat

    2012-02-01

    In this work we will present the use of Multi Walled Carbon Nanotubes (MWNT) directly grown on inconel substrates via chemical vapor deposition, as electrode materials for electrochemical double layer capacitors (EDLC). The performance of the MWNT EDLC electrodes were investigated using two electrolytes, an organic electrolyte, tetraethylammonium tetrafluoroborate in propylene carbonate (Et4NBF4 in PC), and a room temperature ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate (BMIM-PF6). Cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy measurements to obtain values for the capacitance and internal resistance of these devices will be presented and compared.

  6. Nonlinear ionic transport through microstructured solid electrolytes: homogenization estimates

    Science.gov (United States)

    Curto Sillamoni, Ignacio J.; Idiart, Martín I.

    2016-10-01

    We consider the transport of multiple ionic species by diffusion and migration through microstructured solid electrolytes in the presence of strong electric fields. The assumed constitutive relations for the constituent phases follow from convex energy and dissipation potentials which guarantee thermodynamic consistency. The effective response is heuristically deduced from a multi-scale convergence analysis of the relevant field equations. The resulting homogenized response involves an effective dissipation potential per species. Each potential is mathematically akin to that of a standard nonlinear heterogeneous conductor. A ‘linear-comparison’ homogenization technique is then used to generate estimates for these nonlinear potentials in terms of available estimates for corresponding linear conductors. By way of example, use is made of the Maxwell-Garnett and effective-medium linear approximations to generate estimates for two-phase systems with power-law dissipation. Explicit formulas are given for some limiting cases. In the case of threshold-type behavior, the estimates exhibit non-analytical dilute limits and seem to be consistent with fields localized in low energy paths.

  7. 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

  8. New techniques for multi-level cross section calculation and fitting

    International Nuclear Information System (INIS)

    Froehner, F.H.

    1980-09-01

    A number of recent developments in multi-level cross section work are described. A new iteration scheme for the conversion of Reich-Moore resonance parameters to Kapur-Peierls parameters allows application of Turing's method for Gaussian broadening of meromorphic functions directly to multi-level cross section expressions, without recourse to the Voigt profiles psi and chi. This makes calculation of Doppler-broadened Reich-Moore and MLBW cross sections practically as fast as SLBW and Adler-Adler cross section calculations involving the Voigt profiles. A convenient distant-level treatment utilizing average resonance parameters is presented. Apart from effectively dealing with edge effects in resonance fitting work it also leads to a simple prescription for the determination of bound levels which reproduce the thermal cross sections correctly. A brief discussion of improved resonance shape fitting techniques is included, with empahsis on the importance of correlated errors and proper use of prior information by application of Bayes' theorem. (orig.) [de

  9. New techniques for multi-level cross section calculation and fitting

    International Nuclear Information System (INIS)

    Froehner, F.H.

    1981-01-01

    A number of recent developments in multi-level cross section work are described. A new iteration scheme for the conversion of Reich-Moore resonance parameters to Kapur-Peierls parameters allows application of Turing's method for Gaussian broadening of meromorphic functions directly to multi-level cross section expressions, without recourse to the Voigt profiles psi and chi. This makes calculation of Doppler-broadened Reich-Moore and MLBW cross sections practically as fast as SLBW and Adler-Adler cross section calculations involving the Voigt profiles. A convenient distant-level treatment utilizing average resonance parameters is presented. Apart from effectively dealing with edge effects in resonance fitting work it also leads to a simple prescription for the determination of bound levels which reproduce the thermal cross sections correctly. A brief discussion of improved resonance shape fitting techniques is included, with emphasis on the importance of correlated errors and proper use of prior information by application of Bayes' theorem

  10. Referential calls coordinate multi-species mobbing in a forest bird community.

    Science.gov (United States)

    Suzuki, Toshitaka N

    2016-01-01

    Japanese great tits ( Parus minor ) use a sophisticated system of anti-predator communication when defending their offspring: they produce different mobbing calls for different nest predators (snake versus non-snake predators) and thereby convey this information to conspecifics (i.e. functionally referential call system). The present playback experiments revealed that these calls also serve to coordinate multi-species mobbing at nests; snake-specific mobbing calls attracted heterospecific individuals close to the sound source and elicited snake-searching behaviour, whereas non-snake mobbing calls attracted these birds at a distance. This study demonstrates for the first time that referential mobbing calls trigger different formations of multi-species mobbing parties.

  11. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    International Nuclear Information System (INIS)

    Kaya, Savaş; Kaya, Cemal; Islam, Nazmul

    2016-01-01

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  12. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Kaya, Cemal, E-mail: kaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Islam, Nazmul, E-mail: nazmul.islam786@gmail.com [Theoretical and Computational Chemistry Research Laboratory, Department of Basic Science and Humanities/Chemistry Techno Global-Balurghat, Balurghat, D. Dinajpur 733103 (India)

    2016-03-15

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  13. Ionic-Liquid-Infused Nanostructures as Repellent Surfaces.

    Science.gov (United States)

    Galvan, Yaraset; Phillips, Katherine R; Haumann, Marco; Wasserscheid, Peter; Zarraga, Ramon; Vogel, Nicolas

    2018-02-02

    In order to prepare lubricant-infused repellent coatings on silica nanostructures using low vapor pressure ionic liquids as lubricants, we study the wetting behavior of a set of imidazolium-based ionic liquids with different alkyl side chains as a function of the applied surface functionalities. We take advantage of the structural color of inverse opals prepared from a colloidal coassembly technique to study the infiltration of ionic liquids into these nanoporous structures. We find that the more hydrophobic ionic liquids with butyl and hexyl side chains can completely infiltrate inverse opals functionalized with mixed self-assembled monolayers composed of imidazole groups and aliphatic hydrocarbon chains, which we introduce via silane chemistry. These molecular species reflect the chemical nature of the ionic liquid, thereby increasing the affinity between the liquid and solid surface. The mixed surface chemistry provides sufficiently small contact angles with the ionic liquid to infiltrate the nanopores while maximizing the contact angle with water. As a result, the mixed monolayers enable the design of a stable ionic liquid/solid interface that is able to repel water as a test liquid. Our results underline the importance of matching chemical affinities to predict and control the wetting behavior in complex, multiphase systems.

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

    Science.gov (United States)

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

    2008-10-21

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

  16. 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)

  17. Multi-Group Library Generation with Explicit Resonance Interference Using Continuous Energy Monte Carlo Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ho Jin; Cho, Jin Young [KAERI, Daejeon (Korea, Republic of); Kim, Kang Seog [Oak Ridge National Laboratory, Oak Ridge (United States); Hong, Ser Gi [Kyung Hee University, Yongin (Korea, Republic of)

    2016-05-15

    In this study, multi-group cross section libraries for the DeCART code were generated using a new procedure. The new procedure includes generating the RI tables based on the MC calculations, correcting the effective fission product yield calculations, and considering most of the fission products as resonant nuclides. KAERI (Korea Atomic Energy Research Institute) has developed the transport lattice code KARMA (Kernel Analyzer by Ray-tracing Method for fuel Assembly) and DeCART (Deterministic Core Analysis based on Ray Tracing) for a multi-group neutron transport analysis of light water reactors (LWRs). These codes adopt the method of characteristics (MOC) to solve the multi-group transport equation and resonance fixed source problem, the subgroup and the direct iteration method with resonance integral tables for resonance treatment. With the development of the DeCART and KARMA code, KAERI has established its own library generation system for a multi-group transport calculation. In the KAERI library generation system, the multi-group average cross section and resonance integral (RI) table are generated and edited using PENDF (point-wise ENDF) and GENDF (group-wise ENDF) produced by the NJOY code. The new method does not need additional processing because the MC method can handle any geometry information and material composition. In this study, the new method is applied to the dominant resonance nuclide such as U{sup 235} and U{sup 238} and the conventional method is applied to the minor resonance nuclides. To examine the newly generated multi-group cross section libraries, various benchmark calculations such as pin-cell, FA, and core depletion problem are performed and the results are compared with the reference solutions. Overall, the results by the new method agree well with the reference solution. The new procedure based on the MC method were verified and provided the multi-group library that can be used in the SMR nuclear design analysis.

  18. Electrochemistry of sulfur and polysulfides in ionic liquids.

    Science.gov (United States)

    Manan, Ninie S A; Aldous, Leigh; Alias, Yatimah; Murray, Paul; Yellowlees, Lesley J; Lagunas, M Cristina; Hardacre, Christopher

    2011-12-01

    The electrochemistry of elemental sulfur (S(8)) and the polysulfides Na(2)S(4) and Na(2)S(6) has been studied for the first time in nonchloroaluminate ionic liquids. The cyclic voltammetry of S(8) in the ionic liquids is different to the behavior reported in some organic solvents, with two reductions and one oxidation peak observed. Supported by in situ UV-vis spectro-electrochemical experiments, the main reduction products of S(8) in [C(4)mim][DCA] ([C(4)mim] = 1-butyl-3-methylimidazolium; DCA = dicyanamide) have been identified as S(6)(2-) and S(4)(2-), and plausible pathways for the formation of these species are proposed. Dissociation and/or disproportionation of the polyanions S(6)(2-) and S(4)(2-) appears to be slow in the ionic liquid, with only small amounts of the blue radical species S(3)(•-) formed in the solutions at r.t., in contrast with that observed in most molecular solvents. © 2011 American Chemical Society

  19. The graph-theoretic minimum energy path problem for ionic conduction

    Directory of Open Access Journals (Sweden)

    Ippei Kishida

    2015-10-01

    Full Text Available A new computational method was developed to analyze the ionic conduction mechanism in crystals through graph theory. The graph was organized into nodes, which represent the crystal structures modeled by ionic site occupation, and edges, which represent structure transitions via ionic jumps. We proposed a minimum energy path problem, which is similar to the shortest path problem. An effective algorithm to solve the problem was established. Since our method does not use randomized algorithm and time parameters, the computational cost to analyze conduction paths and a migration energy is very low. The power of the method was verified by applying it to α-AgI and the ionic conduction mechanism in α-AgI was revealed. The analysis using single point calculations found the minimum energy path for long-distance ionic conduction, which consists of 12 steps of ionic jumps in a unit cell. From the results, the detailed theoretical migration energy was calculated as 0.11 eV by geometry optimization and nudged elastic band method. Our method can refine candidates for possible jumps in crystals and it can be adapted to other computational methods, such as the nudged elastic band method. We expect that our method will be a powerful tool for analyzing ionic conduction mechanisms, even for large complex crystals.

  20. Scanning thermo-ionic microscopy for probing local electrochemistry at the nanoscale

    Energy Technology Data Exchange (ETDEWEB)

    Eshghinejad, Ahmadreza; Nasr Esfahani, Ehsan; Wang, Peiqi; Li, Jiangyu, E-mail: jjli@uw.edu [Department of Mechanical Engineering, University of Washington, Seattle, Washington 98195 (United States); Xie, Shuhong [Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, Hunan (China); Shenzhen Key Laboratory of Nanobiomechanics, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, Guangdong (China); Geary, Timothy C.; Adler, Stuart B. [Department of Chemical Engineering, University of Washington, Seattle, Washington 98195 (United States)

    2016-05-28

    Conventional electrochemical characterization techniques based on voltage and current measurements only probe faradaic and capacitive rates in aggregate. In this work we develop a scanning thermo-ionic microscopy (STIM) to probe local electrochemistry at the nanoscale, based on imaging of Vegard strain induced by thermal oscillation. It is demonstrated from both theoretical analysis and experimental validation that the second harmonic response of thermally induced cantilever vibration, associated with thermal expansion, is present in all solids, whereas the fourth harmonic response, caused by local transport of mobile species, is only present in ionic materials. The origin of STIM response is further confirmed by its reduced amplitude with respect to increased contact force, due to the coupling of stress to concentration of ionic species and/or electronic defects. The technique has been applied to probe Sm-doped Ceria and LiFePO{sub 4}, both of which exhibit higher concentrations of mobile species near grain boundaries. The STIM gives us a powerful method to study local electrochemistry with high sensitivity and spatial resolution for a wide range of ionic systems, as well as ability to map local thermomechanical response.

  1. Visualization of ionic wind in laminar jet flames

    KAUST Repository

    Park, Daegeun

    2017-07-03

    Electric field, when it is applied to hydrocarbon flames, generates ionic wind due to the electric body force on charge carrying species. Ionic wind has been shown to influence soot emission, propagation speed, and stability of flames; however, a detailed behavior of ionic wind and its effects on flames is still not clear. Here, we investigated the dynamic behaviors of flames and ionic wind in the presence of direct current (DC) and alternating current (AC) electric fields in nonpremixed and premixed jet flames with a jet nozzle placed between two parallel electrodes. We observed a skewed flame toward a lower potential electrode with DC and lower frequency AC (e.g., 10Hz) and a steady flame with higher frequencies AC (1000Hz), while we found that the ionic wind blew toward both the anode and cathode regardless of flame type (nonpremixed or premixed) or the source of the electric field (DC and AC).

  2. Energy mesh optimization for multi-level calculation schemes

    International Nuclear Information System (INIS)

    Mosca, P.; Taofiki, A.; Bellier, P.; Prevost, A.

    2011-01-01

    The industrial calculations of third generation nuclear reactors are based on sophisticated strategies of homogenization and collapsing at different spatial and energetic levels. An important issue to ensure the quality of these calculation models is the choice of the collapsing energy mesh. In this work, we show a new approach to generate optimized energy meshes starting from the SHEM 281-group library. The optimization model is applied on 1D cylindrical cells and consists of finding an energy mesh which minimizes the errors between two successive collision probability calculations. The former is realized over the fine SHEM mesh with Livolant-Jeanpierre self-shielded cross sections and the latter is performed with collapsed cross sections over the energy mesh being optimized. The optimization is done by the particle swarm algorithm implemented in the code AEMC and multigroup flux solutions are obtained from standard APOLLO2 solvers. By this new approach, a set of new optimized meshes which encompass from 10 to 50 groups has been defined for PWR and BWR calculations. This set will allow users to adapt the energy detail of the solution to the complexity of the calculation (assembly, multi-assembly, two-dimensional whole core). Some preliminary verifications, in which the accuracy of the new meshes is measured compared to a direct 281-group calculation, show that the 30-group optimized mesh offers a good compromise between simulation time and accuracy for a standard 17 x 17 UO 2 assembly with and without control rods. (author)

  3. Analysis of multi-species point patterns using multivariate log Gaussian Cox processes

    DEFF Research Database (Denmark)

    Waagepetersen, Rasmus; Guan, Yongtao; Jalilian, Abdollah

    Multivariate log Gaussian Cox processes are flexible models for multivariate point patterns. However, they have so far only been applied in bivariate cases. In this paper we move beyond the bivariate case in order to model multi-species point patterns of tree locations. In particular we address t...... of the data. The selected number of common latent fields provides an index of complexity of the multivariate covariance structure. Hierarchical clustering is used to identify groups of species with similar patterns of dependence on the common latent fields.......Multivariate log Gaussian Cox processes are flexible models for multivariate point patterns. However, they have so far only been applied in bivariate cases. In this paper we move beyond the bivariate case in order to model multi-species point patterns of tree locations. In particular we address...... the problems of identifying parsimonious models and of extracting biologically relevant information from the fitted models. The latent multivariate Gaussian field is decomposed into components given in terms of random fields common to all species and components which are species specific. This allows...

  4. Vaporization of protic ionic liquids derived from organic superbases and short carboxylic acids.

    Science.gov (United States)

    Ribeiro, Filipe M S; Lima, Carlos F R A C; Vaz, Inês C M; Rodrigues, Ana S M C; Sapei, Erlin; Melo, André; Silva, Artur M S; Santos, Luís M N B F

    2017-06-28

    This work presents a comprehensive evaluation of the phase behaviour and cohesive enthalpy of protic ionic liquids (PILs) composed of 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) or 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) organic superbases with short-chain length (acetic, propionic and butyric) carboxylic acids. Glass transition temperatures, T g , and enthalpies of vaporization, ΔH vap , were measured for six [BH][A] (1 : 1) PILs (B = DBN, DBU; A = MeCOO, EtCOO, nPrCOO), revealing more significant changes upon increasing the number of -CH 2 - groups in the base than in the acid. The magnitude of ΔH vap evidences that liquid PILs have a high proportion of ions, although the results also indicate that in DBN PILs the concentration of neutral species is not negligible. In the gas phase, these PILs exist as a distribution of ion pairs and isolated neutral species, with speciation being dependent on the temperature and pressure conditions - at high temperatures and low pressures the separated neutral species dominate. The higher T g and ΔH vap of the DBU PILs are explained by the stronger basicity of DBU (as supported by NMR and computational calculations), which increases the extent of proton exchange and the ionic character of the corresponding PILs, resulting in stronger intermolecular interactions in condensed phases.

  5. 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.

  6. Understanding SO2 Capture by Ionic Liquids.

    Science.gov (United States)

    Mondal, Anirban; Balasubramanian, Sundaram

    2016-05-19

    Ionic liquids have generated interest for efficient SO2 absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2 absorption by ionic liquids has been carried out through quantum chemical calculations and molecular dynamics (MD) simulations. MP2 level calculations of several ion pairs complexed with SO2 reveal its preferential interaction with the anion. Results of condensed phase MD simulations of SO2-IL mixtures manifested the essential role of both cations and anions in the solvation of SO2, where the solute is surrounded by the "cage" formed by the cations (primarily its alkyl tail) through dispersion interactions. These structural effects of gas absorption are substantiated by calculated Gibbs free energy of solvation; the dissolution is demonstrated to be enthalpy driven. The entropic loss of SO2 absorption in ionic liquids with a larger anion such as [NTf2](-) has been quantified and has been attributed to the conformational restriction of the anion imposed by its interaction with SO2. SO2 loading IL decreases its shear viscosity and enhances the electrical conductivity. This systematic study provides a molecular level understanding which can aid the design of task-specific ILs as electrolytes for efficient SO2 absorption.

  7. Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

    International Nuclear Information System (INIS)

    Kroon, Maaike C.; Buijs, Wim; Peters, Cor J.; Witkamp, Geert-Jan

    2007-01-01

    The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids

  8. 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)

  9. Hydroxyl group as IR probe to detect the structure of ionic liquid-acetonitrile mixtures

    Science.gov (United States)

    Xu, Jing; Deng, Geng; Zhou, Yu; Ashraf, Hamad; Yu, Zhi-Wu

    2018-06-01

    Task-specific ionic liquids (ILs) are those with functional groups introduced in the cations or anions of ILs to bring about specific properties for various tasks. In this work, the hydrogen bonding interactions between a hydroxyl functionalized IL 1-(2-hydroxylethyl)-3-methylimidazolium tetrafluoroborate ([C2OHMIM][BF4]) and acetonitrile were investigated in detail by infrared spectroscopy, excess spectroscopy, two-dimensional correlation spectroscopy, combined with hydrogen nuclear magnetic resonance and density functional theory calculations (DFT). The hydroxyl group rather than C2sbnd H is found to be the main interaction site in the cation. And the ν(Osbnd H) is more sensitive than v(C-Hs) to the environment, which has been taken as an intrinsic probe to reflect the structural change of IL. Examining the region of ν(Osbnd H), by combining excess spectroscopy and DFT calculation, a number of species were identified in the mixtures. Other than the hydrogen bond between a cation and an anion, the hydroxyl group allows the formation of a hydrogen bond between two like-charged cations. The Osbnd H⋯O hydrogen bonding interactions in the hydroxyl-mediated cation-cation complexes are cooperative, while Osbnd H⋯F and C2sbnd H⋯F hydrogen bonding interactions in cation-anion complexes are anti-cooperative. These in-depth studies on the properties of the ionic liquid-acetonitrile mixtures may shed light on exploring their applications as mixed solvents and understanding the nature of doubly ionic hydrogen bonds.

  10. Inner-shell excitation and ionic fragmentation of molecules

    International Nuclear Information System (INIS)

    Hitchcock, A.P.; Tyliszczak, T.; Cavell, R.G.

    1997-01-01

    Inner-shell excitation and associated decay spectroscopies are site specific probes of electronic and geometrical structure and photoionization dynamics. X-ray absorption probes the geometric and electronic structure, while time-of-flight mass spectrometry with multi-coincidence detection provides information on the photofragmentation dynamics of the initially produced inner-shell state. Auger decay of inner-shell excited and ionised states is an efficient source of multiply charged ions. The charge separation and fragmentation of these species, studied by photoelectron-photoion-photoion coincidence (also called charge separation mass spectrometry) gives insights into bonding and electronic structure. In molecules, the dependence of the fragmentation process on the X-ray energy can reveal cases of site and/or state selective fragmentation. At the ALS the authors have examined the soft X-ray spectroscopy and ionic fragmentation of a number of molecules, including carboranes, silylenes, phosphorus halides, SF 6 and CO 2 . Their work is illustrated using results from the carborane and PF 3 studies

  11. Inner-shell excitation and ionic fragmentation of molecules

    Energy Technology Data Exchange (ETDEWEB)

    Hitchcock, A.P.; Tyliszczak, T. [McMaster Univ., Hamilton, Ontario (Canada); Cavell, R.G. [Univ. of Alberta, Edmonton (Canada)] [and others

    1997-04-01

    Inner-shell excitation and associated decay spectroscopies are site specific probes of electronic and geometrical structure and photoionization dynamics. X-ray absorption probes the geometric and electronic structure, while time-of-flight mass spectrometry with multi-coincidence detection provides information on the photofragmentation dynamics of the initially produced inner-shell state. Auger decay of inner-shell excited and ionised states is an efficient source of multiply charged ions. The charge separation and fragmentation of these species, studied by photoelectron-photoion-photoion coincidence (also called charge separation mass spectrometry) gives insights into bonding and electronic structure. In molecules, the dependence of the fragmentation process on the X-ray energy can reveal cases of site and/or state selective fragmentation. At the ALS the authors have examined the soft X-ray spectroscopy and ionic fragmentation of a number of molecules, including carboranes, silylenes, phosphorus halides, SF{sub 6} and CO{sub 2}. Their work is illustrated using results from the carborane and PF{sub 3} studies.

  12. 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.

  13. 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

  14. Holographic sensors for the determination of ionic strength

    International Nuclear Information System (INIS)

    Marshall, Alexander J.; Young, Duncan S.; Kabilan, Satyamoorthy; Hussain, Abid; Blyth, Jeff; Lowe, Christopher R.

    2004-01-01

    Holographic sensors for monitoring ionic strength have been fabricated from charged sulphonate and quaternary ammonium monomers, incorporated into thin, polymeric hydrogel films which were transformed into volume holograms. The diffraction wavelength or reflected colour of the holograms was used to characterise their swelling or de-swelling behaviour as a function of ionic strength in various media. The effects of co-monomer structure, buffer composition, ion composition, pH and temperature were evaluated, whilst the reversibility and reproducibility of the sensor was also assessed. An acrylamide-based hologram containing equal molar amounts of negatively and positively charged monomers was shown to be able to quantify ionic strength independent of the identity of the ionic species present in the test solution. The sensor was fully reversible, free of hysteresis and exhibited little response to pH between 3 and 9 and temperature within the range 20-45 deg. C. The system was successfully used to quantify the ionic strength of milk solutions, which contain a complex mixture of ions and biological components

  15. Holographic sensors for the determination of ionic strength

    Energy Technology Data Exchange (ETDEWEB)

    Marshall, Alexander J. [Institute of Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom)]. E-mail: ajm205@cam.ac.uk; Young, Duncan S. [Institute of Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom); Kabilan, Satyamoorthy [Institute of Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom); Hussain, Abid [Institute of Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom); Blyth, Jeff [Institute of Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom); Lowe, Christopher R. [Institute of Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom)]. E-mail: crl1@biotech.cam.ac.uk

    2004-11-29

    Holographic sensors for monitoring ionic strength have been fabricated from charged sulphonate and quaternary ammonium monomers, incorporated into thin, polymeric hydrogel films which were transformed into volume holograms. The diffraction wavelength or reflected colour of the holograms was used to characterise their swelling or de-swelling behaviour as a function of ionic strength in various media. The effects of co-monomer structure, buffer composition, ion composition, pH and temperature were evaluated, whilst the reversibility and reproducibility of the sensor was also assessed. An acrylamide-based hologram containing equal molar amounts of negatively and positively charged monomers was shown to be able to quantify ionic strength independent of the identity of the ionic species present in the test solution. The sensor was fully reversible, free of hysteresis and exhibited little response to pH between 3 and 9 and temperature within the range 20-45 deg. C. The system was successfully used to quantify the ionic strength of milk solutions, which contain a complex mixture of ions and biological components.

  16. Sodium-calcium ion exchange on clay minerals at moderate to high ionic strengths

    International Nuclear Information System (INIS)

    Rogers, W.J.

    1979-12-01

    Sodium-calcium ion exchange on several clay minerals was studied at ionic strengths ranging from 0.01 to above 1.0. The minerals studied included attapulgite, illite, kaolin, and several montmorillonites. Distribution coefficients of calcium and sodium were obtained for the minerals over a wide range of solution conditions at pH five and equilibrium constants were calculated. The distribution coefficient of calcium, D/sub Ca/, was studied as a function of time, solution pH, loading, sodium concentration, and ionic strength fraction of sodium in constant ionic strength solutions. The distribution coefficient of sodium, D/sub Na/, was also studied as a function of time, loading, and sodium ionic strength fraction in constant total ionic strength solutions. Values of equilibrium constants calculated from distribution coefficients for solutions of constant ionic strength scattered bwteen 2 and 10 kg/kg for the montmorillonites and attapulgite while equilibrium constants for illite ranged from 5 to 10 kg/kg. No equilibrium constants for kaolin were calculated since distribution coefficients of sodium on this clay were too small to be measured. It was found that equilibrium constants at trace sodium loading were generally lower than those for higher sodium loadings by an order of magnitude or more due to the sensitivity of sodium distribution coefficients to the concentration of sodium in the clay at low loadings. Theoretical and experimental treatments of ion exclusion were included

  17. EPANET Multi-Species Extension Software and User's Manual ...

    Science.gov (United States)

    Software and User's Manual EPANET is used in homeland security research to model contamination threats to water systems. Historically, EPANET has been limited to tracking the dynamics of a single chemical transported through a network of pipes and storage tanks, such as a fluoride used in a tracer study or free chlorine used in a disinfection decay study. Recently, the NHSRC released a new extension to EPANET called EPANET-MSX (Multi-Species eXtension) that allows for the consideration of multiple interacting species in the bulk flow and on the pipe walls. This capability has been incorporated into both a stand-alone executable program as well as a toolkit library of functions that programmers can use to build customized applications.

  18. 77 FR 52754 - Draft Midwest Wind Energy Multi-Species Habitat Conservation Plan Within Eight-State Planning Area

    Science.gov (United States)

    2012-08-30

    ...-FF03E00000] Draft Midwest Wind Energy Multi-Species Habitat Conservation Plan Within Eight-State Planning... our planning partners, intend to prepare the Midwest Wind Energy Multi-Species Habitat Conservation... decommissioning of wind energy facilities within all or portions of the eight-State planning area. Activities...

  19. 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.

  20. The gaseous enthalpy of formation of the ionic liquid 1-butyl-3-methylimidazolium dicyanamide from combustion calorimetry, vapor pressure measurements, and ab initio calculations.

    Science.gov (United States)

    Emel'yanenko, Vladimir N; Verevkin, Sergey P; Heintz, Andreas

    2007-04-04

    Ionic liquids are attracting growing interest as alternatives to conventional molecular solvents. Experimental values of vapor pressure, enthalpy of vaporization, and enthalpy of formation of ionic liquids are the key thermodynamic quantities, which are required for the validation and development of the molecular modeling and ab initio methods toward this new class of solvents. In this work, the molar enthalpy of formation of the liquid 1-butyl-3-methylimidazolium dicyanamide, 206.2 +/- 2.5 kJ.mol-1, was measured by means of combustion calorimetry. The molar enthalpy of vaporization of 1-butyl-3-methylimidazolium dicyanamide, 157.2 +/- 1.1 kJ.mol-1, was obtained from the temperature dependence of the vapor pressure measured using the transpiration method. The latter method has been checked with measurements of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide, where data are available from the effusion technique. The first experimental determination of the gaseous enthalpy of formation of the ionic liquid 1-butyl-3-methylimidazolium dicyanamide, 363.4 +/- 2.7 kJ.mol-1, from thermochemical measurements (combustion and transpiration) is presented. Ab initio calculations of the enthalpy of formation in the gaseous phase have been performed for 1-butyl-3-methylimidazolium dicyanamide using the G3MP2 theory. Excellent agreement with experimental results has been observed. The method developed opens a new way to obtain thermodynamic properties of ionic liquids which have not been available so far.

  1. KAPSIES: A program for the calculation of multi-step direct reaction cross sections

    International Nuclear Information System (INIS)

    Koning, A.J.; Akkermans, J.M.

    1994-09-01

    We present a program for the calculation of continuum cross sections, sepctra, angular distributions and analyzing powers according to various quantum-mechanical theories for statistical multi-step direct nuclear reactions. (orig.)

  2. Continuous Energy, Multi-Dimensional Transport Calculations for Problem Dependent Resonance Self-Shielding

    International Nuclear Information System (INIS)

    Downar, T.

    2009-01-01

    The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multi-dimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multidimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. Specifically, the methods here utilize the existing continuous energy SCALE5 module, CENTRM, and the multi-dimensional discrete ordinates solver, NEWT to develop a new code, CENTRM( ) NEWT. The work here addresses specific theoretical limitations in existing CENTRM resonance treatment, as well as investigates advanced numerical and parallel computing algorithms for CENTRM and NEWT in order to reduce the computational burden. The result of the work here will be a new computer code capable of performing problem dependent self-shielding analysis for both existing and proposed GENIV fuel designs. The objective of the work was to have an immediate impact on the safety analysis of existing reactors through improvements in the calculation of fuel temperature effects, as well as on the analysis of more sophisticated GENIV/NGNP systems through improvements in the depletion/transmutation of actinides for Advanced Fuel Cycle Initiatives.

  3. Potential Energy Surfaces and Dynamics of High Energy Species

    Science.gov (United States)

    2009-04-13

    explored include ionic liquids and a range of high-nitrogen content and nitrogen-oxygen content species. Polyhedral oligomeric silisesquioxanes are...Approved for Public Release 13. SUPPLEMENTARY NOTES 14. ABSTRACT Several papers on ionic liquids have been published or submitted as a result of this...in energetic ionic liquids . These are variously substituted triazolium, tertazolium, and pentazolium cations. The heats of formation of all species

  4. Modeling of electromigration salt removal methods in building materials

    DEFF Research Database (Denmark)

    Johannesson, Björn; Ottosen, Lisbeth M.

    2008-01-01

    for salt attack of various kinds, is one potential method to preserve old building envelopes. By establishing a model for ionic multi-species diffusion, which also accounts for external applied electrical fields, it is proposed that an important complement to the experimental tests and that verification...... with its ionic mobility properties. It is, further, assumed that Gauss’s law can be used to calculate the internal electrical field induced by the diffusion it self. In this manner the external electrical field applied can be modeled, simply, by assigning proper boundary conditions for the equation...

  5. 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.

  6. Calculation and modular properties of multi-loop superstring amplitudes

    International Nuclear Information System (INIS)

    Danilov, G S

    2012-01-01

    Multi-loop superstring amplitude is calculated in the conventional gauge where Grassmann moduli are carried by the 2D gravitino field. Generally, instead of the modular symmetry, the amplitudes hold the symmetry under modular transformations added by relevant transformations of the 2D local supersymmetry. If a number of loops are larger than 3, the integration measures are not modular forms. In this case the expression for the amplitude contains an integral over the bound of the fundamental region of the modular group. (paper)

  7. Dual-Section DFB-QCLs for Multi-Species Trace Gas Analysis

    Directory of Open Access Journals (Sweden)

    Martin J. Süess

    2016-04-01

    Full Text Available We report on the dynamic behavior of dual-wavelength distributed feedback (DFB quantum cascade lasers (QCLs in continuous wave and intermittent continuous wave operation. We investigate inherent etaloning effects based on spectrally resolved light-current-voltage (LIV characterization and perform time-resolved spectral analysis of thermal chirping during long (>5 µs current pulses. The theoretical aspects of the observed behavior are discussed using a combination of finite element method simulations and transfer matrix method calculations of dual-section DFB structures. Based on these results, we demonstrate how the internal etaloning can be minimized using anti-reflective (AR coatings. Finally, the potential and benefits of these devices for high precision trace gas analysis are demonstrated using a laser absorption spectroscopic setup. Thereby, the atmospherically highly relevant compounds CO2 (including its major isotopologues, CO and N2O are simultaneously determined with a precision of 0.16 ppm, 0.22 ppb and 0.26 ppb, respectively, using a 1-s integration time and an optical path-length of 36 m. This creates exciting new opportunities in the development of compact, multi-species trace gas analyzers.

  8. Lattice model of ionic liquid confined by metal electrodes

    Science.gov (United States)

    Girotto, Matheus; Malossi, Rodrigo M.; dos Santos, Alexandre P.; Levin, Yan

    2018-05-01

    We study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green's functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions. We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at ≈0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.

  9. Impact of the alkyl chain length on binding of imidazolium-based ionic liquids to bovine serum albumin

    Science.gov (United States)

    Zhang, Mengyue; Wang, Ying; Zhang, Hongmei; Cao, Jian; Fei, Zhenghao; Wang, Yanqing

    2018-05-01

    The effects of six imidazolium-based ionic liquids (ILs) with different alkyl chain length ([CnMim]Cl, n = 2, 4, 6, 8, 10, 12) on the structure and functions of bovine serum albumin (BSA) were studied by multi-spectral methods and molecular docking. ILs with the longer alkyl chain length have the stronger binding interaction with BSA and the greater conformational damage to protein. The effects of ILs on the functional properties of BSA were further studied by the determination of non-enzyme esterase activity, β-fibrosis and other properties of BSA. The thermal stability of BSA was reduced, the rate of the formation of beta sheet structures of BSA was lowered, and the esterase-like activity of BSA were decreased with the increase of ILs concentration. Simultaneous molecular modeling technique revealed the favorable binding sites of ILs on protein. The hydrophobic force and polar interactions were the mainly binding forces of them. The calculated results are in a good agreement with the spectroscopic experiments. These studies on the impact of the alkyl chain length on binding of imidazolium-based ionic liquids to BSA are of great significance for understanding and developing the application of ionic liquid in life and physiological system.

  10. Task-specific ionic liquids for An and Ln extraction: unusual speciation and extraction mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Billard, Isabelle; Jobin, Emilie; Ouadi, Ali; Gaillard, Clotilde [IPHC-DRS, Chimie nucleaire, 23 rue du Loess, BP28, 67037 Strasbourg cedex 2 (France)

    2008-07-01

    Extraction mechanisms of uranium by TBP (tributylphosphate) diluted in an ionic liquid BumimTf{sub 2}N (1-butyl-3-methyl-imidazolium bis(tri-fluoro-methyl-sulfonyl)imide) and by Task-Specific Ionic Liquids (TSILs) bearing a phosphoryl group were investigated. Great differences between these mechanisms and the one in the industrial solvent, dodecane, have been put in evidence. While in dodecane, the neutral species, UO{sub 2}(NO{sub 3}){sub 2}(TBP){sub 2}, is the major extracted complex, in BumimTf{sub 2}N and TSILs, at least two species are extracted with more or less similar proportions. Moreover, no uranyl species with two nitrates could be observed in these ionic liquids. Finally, the mechanisms vary from TBP in BumimTf{sub 2}N to TSILs. These results led to a so-to-say new kind of actinide chemistry. (authors)

  11. New experimental density data and soft-SAFT models of alkylimidazolium ([C(n)C₁im]⁺) chloride (Cl⁻), methylsulfate ([MeSO₄]⁻), and dimethylphosphate ([Me₂PO₄]⁻) based ionic liquids.

    Science.gov (United States)

    Mac Dowell, N; Llovell, F; Sun, N; Hallett, J P; George, A; Hunt, P A; Welton, T; Simmons, B A; Vega, L F

    2014-06-12

    Ionic liquids have been shown to have application in several areas of importance in the context of sustainable industrial activity. One application of particular interest is the ability of certain ionic liquids to dissolve biomass. This clearly marks them as useful materials with application within biorefineries. In this contribution, we present new coarse-grained soft-SAFT models and experimental density data of chloride (Cl(-)), methylsulfate ([MeSO4](-)), and dimethylphosphate ([Me2PO4](-)) based ionic liquids which are relevant for biomass deconstruction processes. Model parameters were obtained by fitting to pure component temperature density data, and the models were subsequently tested by assessing their ability to accurately calculate viscosity and interfacial surface tension. We also developed models of mixtures of the ionic liquids with water and short-chain linear alcohols. We decomposed the contributions to the excess Gibbs energy of mixing to chemical and structural contributions, and used this to provide some insight into the driving forces for solubility of molecular species in these ionic liquids.

  12. Synthesis and characterization of new class of ionic liquids containing phenolate anion

    International Nuclear Information System (INIS)

    Lethesh, Kallidanthiyil Chellappan; Wilfred, Cecilia Devi; Taha, M. F.; Thanabalan, M.

    2014-01-01

    In these manuscript novel ionic liquids containing a new class of 'phenolate' anions was synthesized and characterized. 1-methylmidazole with different alkyl chains such as butyl, hexyl and octyl groups was used as the cationic part. All the ionic liquids were obtained as liquids at room temperature. The synthesized ionic liquids were characterized using 1 H NMR and 13 C NMR spectroscopy. The thermal stability of the ionic liquids was studied using thermo gravimetric analysis (TGA). The effect of temperature on the density and viscosity of the ionic liquids were studied over a temperature range from 293.15 K to 373.15K at atmospheric pressure. From the experimental values of density, the molecular volume, standard molar entropy and the lattice energy of the ionic liquids were calculated

  13. Synthesis and characterization of new class of ionic liquids containing phenolate anion

    Energy Technology Data Exchange (ETDEWEB)

    Lethesh, Kallidanthiyil Chellappan, E-mail: lethesh.chellappan@petronas.com.my [PETRONAS Ionic Liquids Center, Universiti Teknologi PETRONAS (Malaysia); Wilfred, Cecilia Devi; Taha, M. F. [Department of Chemical Engineering, Universiti Teknologi PETRONAS (Malaysia); Thanabalan, M. [Fundamental and Applied Sciences, Universiti Teknologi PETRONAS (Malaysia)

    2014-10-24

    In these manuscript novel ionic liquids containing a new class of 'phenolate' anions was synthesized and characterized. 1-methylmidazole with different alkyl chains such as butyl, hexyl and octyl groups was used as the cationic part. All the ionic liquids were obtained as liquids at room temperature. The synthesized ionic liquids were characterized using {sup 1}H NMR and {sup 13}C NMR spectroscopy. The thermal stability of the ionic liquids was studied using thermo gravimetric analysis (TGA). The effect of temperature on the density and viscosity of the ionic liquids were studied over a temperature range from 293.15 K to 373.15K at atmospheric pressure. From the experimental values of density, the molecular volume, standard molar entropy and the lattice energy of the ionic liquids were calculated.

  14. 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

  15. A novel lattice energy calculation technique for simple inorganic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Cemal [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Banerjee, Priyabrata [Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Durgapur 713209 (India)

    2017-01-01

    In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.

  16. Self-similar solutions for multi-species plasma mixing by gradient driven transport

    Science.gov (United States)

    Vold, E.; Kagan, G.; Simakov, A. N.; Molvig, K.; Yin, L.

    2018-05-01

    Multi-species transport of plasma ions across an initial interface between DT and CH is shown to exhibit self-similar species density profiles under 1D isobaric conditions. Results using transport theory from recent studies and using a Maxwell–Stephan multi-species approximation are found to be in good agreement for the self-similar mix profiles of the four ions under isothermal and isobaric conditions. The individual ion species mass flux and molar flux profile results through the mixing layer are examined using transport theory. The sum over species mass flux is confirmed to be zero as required, and the sum over species molar flux is related to a local velocity divergence needed to maintain pressure equilibrium during the transport process. The light ion species mass fluxes are dominated by the diagonal coefficients of the diffusion transport matrix, while for the heaviest ion species (C in this case), the ion flux with only the diagonal term is reduced by about a factor two from that using the full diffusion matrix, implying the heavy species moves more by frictional collisions with the lighter species than by its own gradient force. Temperature gradient forces were examined by comparing profile results with and without imposing constant temperature gradients chosen to be of realistic magnitude for ICF experimental conditions at a fuel-capsule interface (10 μm scale length or greater). The temperature gradients clearly modify the relative concentrations of the ions, for example near the fuel center, however the mixing across the fuel-capsule interface appears to be minimally influenced by the temperature gradient forces within the expected compression and burn time. Discussion considers the application of the self-similar profiles to specific conditions in ICF.

  17. 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.

  18. 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

  19. SPENT NUCLEAR FUEL NUMBER DENSITIES FOR MULTI-PURPOSE CANISTER CRITICALITY CALCULATIONS

    International Nuclear Information System (INIS)

    D. A. Thomas

    1996-01-01

    The purpose of this analysis is to calculate the number densities for spent nuclear fuel (SNF) to be used in criticality evaluations of the Multi-Purpose Canister (MPC) waste packages. The objective of this analysis is to provide material number density information which will be referenced by future MPC criticality design analyses, such as for those supporting the Conceptual Design Report

  20. Graphene/multi-walled carbon nanotubes functionalized with an amine-terminated ionic liquid for determination of (Z)-3-(chloromethylene)-6-fluorothiochroman-4-one in urine.

    Science.gov (United States)

    Chen, Huanhuan; Yuan, Yanan; Xiang, Can; Yan, Hongyuan; Han, Yehong; Qiao, Fengxia

    2016-11-25

    A new type of amine-terminated-ionic-liquid-functionalized graphene/multi-walled carbon nanotubes hybrid material (IL-G/MWCNTs) was synthesized and used as an adsorbent in miniaturized pipette tip solid-phase extraction (PT-SPE) coupled with liquid chromatography for the isolation and determination of (Z)-3-(chloromethylene)-6-fluorothiochroman-4-one (CMFT) in urine. Parameters for the preparation of IL-G/MWCNTs and the PT-SPE procedure, including the mass ratio of graphene oxide and oxidized multi-walled carbon nanotubes, the mass ratio of graphene oxide and the ionic liquid, and the type and volume of washing and elution solvents were optimized to achieve higher extraction efficiency. Good linearity of the method was achieved in the range 0.03-5.0μgmL -1 with a coefficient of determination (r 2 ) of 0.9999. The limits of detection and quantification were 0.009 and 0.030μgmL -1 , respectively. The intra- and inter-day precisions, expressed as relative standard deviations (RSDs), were evaluated by performing replicate analyses of samples spiked at 0.1μgmL -1 on the same day (n=6) and over three consecutive days, and were 4.8 and 5.5%, respectively. Recoveries between 73.9 and 93.9% were obtained at three spiking levels, with RSDs≤7.9%. Five batches of the adsorbent were investigated to confirm the reliability of the preparation method. Copyright © 2016 Elsevier B.V. All rights reserved.

  1. Distribution of silica species in cooling water system in nuclear power station

    International Nuclear Information System (INIS)

    Akiba, Kenichi; Onozuka, Teruo; Shindo, Manabu.

    1995-01-01

    Distribution of silica species was examined by spectrophotometric method based on the formation of molybdosilicic acid species. Ultra-microamounts of ionic (reactive) silica were determined by collection of silicomolybdenum blue compound on a nitrocellulose membrane filter. Total concentrations of silica including nonionic (polymer and colloidal) species were also determined after decomposition of unreactive silica in alkali solutions. Water in the nuclear reactor (Onagawa BWR No.1) contained high concentration of silica (∼600 ppb) and ionic silica was found to be predominant (∼90%). In condensate system, silica contents were of a lower level (2-6 ppb), but the ionic silica contents were comparable to others (20-60%). The silica species appear to be brought and accumulated in the reactor from the condensate system, and then the silica species change to ionic species under high pressure and high temperature. (author)

  2. Distribution of silica species in cooling water system in nuclear power station

    Energy Technology Data Exchange (ETDEWEB)

    Akiba, Kenichi [Tohoku Univ., Sendai (Japan). Inst. for Advanced Materials Processing; Onozuka, Teruo; Shindo, Manabu

    1995-12-01

    Distribution of silica species was examined by spectrophotometric method based on the formation of molybdosilicic acid species. Ultra-microamounts of ionic (reactive) silica were determined by collection of silicomolybdenum blue compound on a nitrocellulose membrane filter. Total concentrations of silica including nonionic (polymer and colloidal) species were also determined after decomposition of unreactive silica in alkali solutions. Water in the nuclear reactor (Onagawa BWR No.1) contained high concentration of silica ({approx}600 ppb) and ionic silica was found to be predominant ({approx}90%). In condensate system, silica contents were of a lower level (2-6 ppb), but the ionic silica contents were comparable to others (20-60%). The silica species appear to be brought and accumulated in the reactor from the condensate system, and then the silica species change to ionic species under high pressure and high temperature. (author).

  3. Phytoremediation of Ionic and Methyl Mercury Pollution

    Energy Technology Data Exchange (ETDEWEB)

    Meagher, Richard B.

    2005-06-01

    Phytoremediation is defined as the use of plants to extract, resist, detoxify, and/or sequester toxic environmental pollutants. The long-term goal of the proposed research is to develop and test highly productive, field-adapted plant species that have been engineered for the phytoremediation of mercury. A variety of different genes, which should enable plants to clean mercury polluted sites are being tested as tools for mercury phytoremediation, first in model laboratory plants and then in potential field species. Several of these genes have already been shown to enhance mercury phytoremediation. Mercury pollution is a serious, world-wide problem affecting the health of human and wildlife populations. Environmentally, the most serious mercury threat is the production of methylmercury (CH3Hg+) by native bacteria at mercury contaminated wetland sites. Methylmercury is inherently more toxic than metallic (Hg(0)) or ionic (Hg(II)) mercury, and because methylmercury is prolifically biomagnified up the food chain, it poses the most immediate danger to animal populations. We have successfully engineered two model plants, Arabidopsis and tobacco, to use the bacterial merB gene to convert methylmercury to less toxic ionic mercury and to use the bacterial merA gene to further detoxify ionic mercury to the least toxic form of mercury, metallic mercury. Plants expressing both MerA and MerB proteins detoxify methylmercury in two steps to the metallic form. These plants germinate, grow, and set seed at normal growth rates on levels of methylmercury or ionic mercury that are lethal to normal plants. Our newest efforts involve engineering plants with several additional bacterial and plant genes that allow for higher levels of mercury resistance and mercury hyperaccumulation. The potential for these plants to hyperaccumulate mercury was further advanced by developing constitutive, aboveground, and root-specific gene expression systems. Our current strategy is to engineer plants to

  4. Novel applications of ionic liquids in materials processing

    International Nuclear Information System (INIS)

    Reddy, Ramana G

    2009-01-01

    Ionic liquids are mixtures of organic and inorganic salts which are liquids at room temperature. Several potential applications of ionic liquids in the field of materials processing are electrowinning and electrodeposition of metals and alloys, electrolysis of active metals at low temperature, liquid-liquid extraction of metals. Results using 1-butyl-3-methylimidazolium chloride with AlCl 3 at low temperatures yielded high purity aluminium deposits (>99.9% pure) and current efficiencies >98%. Titanium and aluminium were co-deposited with/without the addition of TiCl 4 with up to 27 wt% Ti in the deposit with current efficiencies in the range of 78-85 %. Certain ionic liquids are potential replacements for thermal oils and molten salts as heat transfer fluids in solar energy applications due to high thermal stability, very low corrosivity and substantial sensible heat retentivity. The calculated storage densities for several chloride and fluoride ionic liquids are in the range of 160-210 MJ/m 3 . A 3-D mathematical model was developed to simulate the large scale electrowinning of aluminium. Since ionic liquids processing results in their low energy consumption, low pollutant emissions many more materials processing applications are expected in future.

  5. Nonlocal Poisson-Fermi model for ionic solvent.

    Science.gov (United States)

    Xie, Dexuan; Liu, Jinn-Liang; Eisenberg, Bob

    2016-07-01

    We propose a nonlocal Poisson-Fermi model for ionic solvent that includes ion size effects and polarization correlations among water molecules in the calculation of electrostatic potential. It includes the previous Poisson-Fermi models as special cases, and its solution is the convolution of a solution of the corresponding nonlocal Poisson dielectric model with a Yukawa-like kernel function. The Fermi distribution is shown to be a set of optimal ionic concentration functions in the sense of minimizing an electrostatic potential free energy. Numerical results are reported to show the difference between a Poisson-Fermi solution and a corresponding Poisson solution.

  6. Synthesis, thermophysical properties and COSMO-RS study of DBU based protic ionic liquids

    International Nuclear Information System (INIS)

    Losetty, Venkatramana; Matheswaran, Pranesh; Wilfred, Cecilia Devi

    2017-01-01

    Graphical abstract: Three dimensional representation of experimental density (ρ kg·m −3 ), viscosity (η mPa·s) and surface tension (10 2 × σ mN·m −1 ) of [DBU][Tfa]. - Highlights: • Thermophysical properties have been measured for synthesized DBU based protic ILs. • The experimental viscosity is fitted to Vogel-Tammann-Fulcher and Arrhenius equations. • Measured surface tension data was used to calculate the thermodynamic surface properties. • COSMO-Rs helpful to understand the ionic interactions. - Abstract: In the present work, a new series of DBU based protic ionic liquids has been synthesized. The anions were generated from acetic acid, trifluoro acetic acid, methane sulfonic acid and trifluoro methanesulfonic acid. The obtained [DBU][Ac], [DBU][Tfa], [DBU][Msa] and [DBU][Tfmsa] ionic liquids were characterized by 1 H NMR and 13 C NMR. The neat ILs were used to determine thermophysical properties namely density (ρ), viscosity (η) surface tension (γ) at various temperature ranges and atmospheric pressure (0.1 MPa). The experimental density and viscosity values were correlated using the linear and Vogel-Tammann-Fulcher (VTF) equations, respectively. Furthermore, thermal expansion coefficient (α) molar volume (V m ), thermodynamic surface properties and critical temperatures were estimated from experimental results. The lattice potential energy (U POT ) of the ILs was calculated to estimate the strength of ionic interactions between ions. In addition, the effect of water content on experimental results was measured and also estimated. The theoretical model namely COSMO-RS was used to study the ionic interactions in synthesized ionic liquids. Finally, the experimental and calculated results were discussed to understand the effect of temperature and moiety of ionic liquid on the thermophysical properties studied.

  7. 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.

  8. Continuous energy Monte Carlo method based homogenization multi-group constants calculation

    International Nuclear Information System (INIS)

    Li Mancang; Wang Kan; Yao Dong

    2012-01-01

    The efficiency of the standard two-step reactor physics calculation relies on the accuracy of multi-group constants from the assembly-level homogenization process. In contrast to the traditional deterministic methods, generating the homogenization cross sections via Monte Carlo method overcomes the difficulties in geometry and treats energy in continuum, thus provides more accuracy parameters. Besides, the same code and data bank can be used for a wide range of applications, resulting in the versatility using Monte Carlo codes for homogenization. As the first stage to realize Monte Carlo based lattice homogenization, the track length scheme is used as the foundation of cross section generation, which is straight forward. The scattering matrix and Legendre components, however, require special techniques. The Scattering Event method was proposed to solve the problem. There are no continuous energy counterparts in the Monte Carlo calculation for neutron diffusion coefficients. P 1 cross sections were used to calculate the diffusion coefficients for diffusion reactor simulator codes. B N theory is applied to take the leakage effect into account when the infinite lattice of identical symmetric motives is assumed. The MCMC code was developed and the code was applied in four assembly configurations to assess the accuracy and the applicability. At core-level, A PWR prototype core is examined. The results show that the Monte Carlo based multi-group constants behave well in average. The method could be applied to complicated configuration nuclear reactor core to gain higher accuracy. (authors)

  9. Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length.

    Science.gov (United States)

    Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

    2013-10-01

    Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes.

  10. Preparation and transport properties of novel lithium ionic liquids

    International Nuclear Information System (INIS)

    Shobukawa, Hitoshi; Tokuda, Hiroyuki; Tabata, Sei-Ichiro; Watanabe, Masayoshi

    2004-01-01

    Novel lithium salts of borates having two electron-withdrawing groups (either 1,1,1,3,3,3-hexafluoro-2-propoxy or pentafluorophenoxy group) and two methoxy-oligo(ethylene oxide) groups (number of repeating unit: n = 3, 4, 7.2) were prepared by successive substitution-reactions from LiBH 4 . The obtained lithium salts were clear and colorless liquids at room temperature. The density, thermal property, viscosity, and ionic conductivity were measured for the lithium ionic liquids. The pulsed-gradient spin-echo NMR (PGSE-NMR) method was used to independently determine self-diffusion coefficients of the lithium cation ( 7 Li NMR) and the anion ( 19 F NMR) in the bulk. The ionic conductivity of the new lithium salts was 10 -5 to 10 -4 S cm -1 at 30 deg. C, which was lower than that of typical ionic liquids by two orders of magnitude. However, the degree of self-dissociation of the lithium ionic liquids; the ratio of the molar conductivity determined by the complex impedance method to that calculated from the self-diffusion coefficients and the Nernst-Einstein equation, ranged from 0.1 to 0.4, which are comparable values to those of a highly dissociable salt in an aprotic polar solvent and of typical ionic liquids. The main reason for the meager conductivity was high viscosities of the lithium ionic liquids. It should be noted that the lithium ionic liquids have self-dissociation ability and conduct the ions in the absence of organic solvents

  11. 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.

  12. Calculation of the number of branches of multi-valued decision trees in computer aided importance rank of parameters

    Directory of Open Access Journals (Sweden)

    Tiszbierek Agnieszka

    2017-01-01

    Full Text Available An elaborated digital computer programme supporting the time-consuming process of selecting the importance rank of construction and operation parameters by means of stating optimum sets is based on the Quine – McCluskey algorithm of minimizing individual partial multi-valued logic functions. The example with real time data, calculated by means of the programme, showed that among the obtained optimum sets there were such which had a different number of real branches after being presented on the multi-valued logic decision tree. That is why an idea of elaborating another functionality of the programme – a module calculating the number of branches of real, multi-valued logic decision trees presenting optimum sets chosen by the programme was pursued. This paper presents the idea and the method for developing a module calculating the number of branches, real for each of optimum sets indicated by the programme, as well as to the calculation process.

  13. Influence of the anion nature and alkyl substituents in the behavior of ionic liquids derived from phenylpyridines

    Science.gov (United States)

    Dreyse, Paulina; Alarcón, Antonia; Galdámez, Antonio; González, Iván; Cortés-Arriagada, Diego; Castillo, Francisco; Mella, Andy

    2018-02-01

    Quaternary alkyl 2-phenylpyridinium and 2-(2,4-difluorophenyl)pyridinium amines with iodide, hexafluorophosphate and bis(trifluoromethylsulfonyl)imide anions have been fully characterized by 1H NMR, FT-IR and MALDI mass spectroscopic methods and studied by quantum chemistry calculations. The compounds with bis(trifluoromethylsulfonyl)imide anion can be classified as ionic liquids, because they melt at room temperature. The quaternary amines with iodide and hexafluorophosphate anions are solid at 25 °C. The X-ray diffraction characterization of the 2-(2,4-difluorophenyl)-1-methylphenylpyridinium hexafluorophosphate and 1-ethyl-2-(2,4-difluorophenyl)phenylpyridinium hexafluorophosphate show an extensive series of Csbnd H⋯F, Csbnd F⋯π and Psbnd F⋯π intermolecular interactions, which give rise to a supramolecular network. The relationship between the solid-state structures and the melting points is discussed by the evaluation of the thermal behavior based on experimental data from Differential Scanning Calorimetry (DSC) studies, and also using the analysis of the ion pairs binding energies. These new compounds based on phenylpyridine allow us to grow the diversity of ionic liquids and their crystalline salts, increasing the knowledge about the chemical and physical properties of these ionic species.

  14. Biological Activity of Ionic Liquids and Their Application in Pharmaceutics and Medicine.

    Science.gov (United States)

    Egorova, Ksenia S; Gordeev, Evgeniy G; Ananikov, Valentine P

    2017-05-24

    Ionic liquids are remarkable chemical compounds, which find applications in many areas of modern science. Because of their highly tunable nature and exceptional properties, ionic liquids have become essential players in the fields of synthesis and catalysis, extraction, electrochemistry, analytics, biotechnology, etc. Apart from physical and chemical features of ionic liquids, their high biological activity has been attracting significant attention from biochemists, ecologists, and medical scientists. This Review is dedicated to biological activities of ionic liquids, with a special emphasis on their potential employment in pharmaceutics and medicine. The accumulated data on the biological activity of ionic liquids, including their antimicrobial and cytotoxic properties, are discussed in view of possible applications in drug synthesis and drug delivery systems. Dedicated attention is given to a novel active pharmaceutical ingredient-ionic liquid (API-IL) concept, which suggests using traditional drugs in the form of ionic liquid species. The main aim of this Review is to attract a broad audience of chemical, biological, and medical scientists to study advantages of ionic liquid pharmaceutics. Overall, the discussed data highlight the importance of the research direction defined as "Ioliomics", studies of ions in liquids in modern chemistry, biology, and medicine.

  15. Study on radiation-induced reaction in microscopic region for basic understanding of electron beam patterning in lithographic process. 2. Relation between resist space resolution and space distribution of ionic species

    International Nuclear Information System (INIS)

    Saeki, Akinori; Kozawa, Takahiro; Yoshida, Yoichi; Tagawa, Seiichi

    2002-01-01

    For basic research on electron beam lithography, the time-dependent distribution was measured. In the case of nano-scale electron beam lithography, the distribution of ionic species is thought to have an influence on the space resolution or the line edge roughness. As a model compound of a resist resin, liquid n-dodecane was used as a sample. The experiment was carried out using the subpicosecond pulse radiolysis. The experimental data was analyzed by Monte Carlo simulation based on the diffusion in an electric field. The simulation data were convoluted by the response function and fitted to the experimental data. By transforming the time-dependent behavior of cation radicals to the distribution function of cation radical-electron distance, the time-dependent distribution was obtained. Subsequently, the relation between the space resolution and the space distribution of ionic species was discussed. (author)

  16. Multi-scale approach for predicting fish species distributions across coral reef seascapes.

    Directory of Open Access Journals (Sweden)

    Simon J Pittman

    Full Text Available Two of the major limitations to effective management of coral reef ecosystems are a lack of information on the spatial distribution of marine species and a paucity of data on the interacting environmental variables that drive distributional patterns. Advances in marine remote sensing, together with the novel integration of landscape ecology and advanced niche modelling techniques provide an unprecedented opportunity to reliably model and map marine species distributions across many kilometres of coral reef ecosystems. We developed a multi-scale approach using three-dimensional seafloor morphology and across-shelf location to predict spatial distributions for five common Caribbean fish species. Seascape topography was quantified from high resolution bathymetry at five spatial scales (5-300 m radii surrounding fish survey sites. Model performance and map accuracy was assessed for two high performing machine-learning algorithms: Boosted Regression Trees (BRT and Maximum Entropy Species Distribution Modelling (MaxEnt. The three most important predictors were geographical location across the shelf, followed by a measure of topographic complexity. Predictor contribution differed among species, yet rarely changed across spatial scales. BRT provided 'outstanding' model predictions (AUC = >0.9 for three of five fish species. MaxEnt provided 'outstanding' model predictions for two of five species, with the remaining three models considered 'excellent' (AUC = 0.8-0.9. In contrast, MaxEnt spatial predictions were markedly more accurate (92% map accuracy than BRT (68% map accuracy. We demonstrate that reliable spatial predictions for a range of key fish species can be achieved by modelling the interaction between the geographical location across the shelf and the topographic heterogeneity of seafloor structure. This multi-scale, analytic approach is an important new cost-effective tool to accurately delineate essential fish habitat and support

  17. The ecological importance of cephalopods in multi- species ...

    African Journals Online (AJOL)

    spamer

    of commercial fish species in years of abundance of squid. ... landed in several different EU countries and cephalopod catches do not ... Using data from research vessel surveys, there seems to be a peak in feeding intensity in the early ... MATERIAL AND METHODS ... averaged to calculate daily catch per unit effort (cpue).

  18. 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.

  19. Collision density approach of radiation damage in a multi-species medium

    International Nuclear Information System (INIS)

    Lux, I.; Pazsit, I.

    1981-05-01

    Space-energy dependent foward type equations for the collision densities of energetic atoms in multi-species semi-infinite homogeneous medium are formulated. The introduction of the one-dimensional isotropic forward-backward model of Fermi for the scattering and application of the Laplace transformation with respect to the lethargy variable leads to a linear differential equation system with constant coefficients. This equation system is solved for an arbitrary number of species and relations between the collision densities and defect distributions of the different species are given in the Kinchin Pease model. The case of an alien particle incident on a two-component target is examined in some detail and the sputtering spectra are given numerically. (author)

  20. Results and techniques of multi-loop calculations

    International Nuclear Information System (INIS)

    Steinhauser, M.

    2002-01-01

    In this review some recent multi-loop results obtained in the framework of perturbative quantum chromodynamics (QCD) and quantum electrodynamics (QED) are discussed. After reviewing the most advanced techniques used for the computation of renormalization group functions, we consider the decoupling of heavy quarks. In particular, an effective method for the evaluation of the decoupling constants is presented and explicit results are given. Furthermore the connection to observables involving a scalar Higgs boson is worked out in detail. An all-order low energy v theorem is derived which establishes a relation between the coefficient functions in the hadronic Higgs decay and the decoupling constants. We review the radiative corrections of a Higgs boson into gluons and quarks and present explicit results up to order α s 4 and α s 3 , respectively. In this review special emphasis is put on the applications of asymptotic expansions. A method is described which combines expansion terms of different kinematical regions with the help of conformal mapping and Pade approximation. This method allows us to proceed beyond the present scope of exact multi-loop calculations. As far as physical processes are concerned, we review the computation of three-loop current correlators in QCD taking into account the full mass-dependence. In particular, we concentrate on the evaluation of the total cross section for the production of hadrons in e + e - annihilation. The knowledge of the complete mass dependence at order α s 2 has triggered a bunch of theory-driven analyses of the hadronic contribution to the electromagnetic coupling evaluated at high energy scales. The status is summarized in this review. In a further application four-loop diagrams are considered which contribute to the order α 2 QED corrections to the μ decay. Its relevance for the determination of the Fermi constant G F is discussed. Finally the calculation of the three-loop relation between the anti M anti S and on

  1. 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.

  2. Calculation model for predicting concentrations of radioactive corrostion products in the primary coolant of boiling water reactors

    International Nuclear Information System (INIS)

    Uchida, S.; Kikuchi, M.; Asakura, Y.; Yusa, H.; Ohsumi, K.

    1978-01-01

    A calculation model was developed to predict the shutdown dose rate around the recirculation pipes and their components in boiling water reactors (BWRs) by simulating the corrosion product transport in primary cooling water. The model is characterized by separating cobalt species in the water into soluble and insoluble materials and then calculating each concentration using the following considerations: (1) Insoluble cobalt (designated as crud cobalt is deposited directly on the fuel surface, while soluble cobalt (designated as ionic cobalt) is adsorbed on iron oxide deposits on the fuel surface. (2) Cobalt-60 activated on the fuel surface is dissolved in the water in an ionic form, and some is released with iron oxide as crud. The model can follow the reduction of 60 Co in the primary cooling water caused by the control of the iron feed rate into the reactor, which decreases the iron oxide deposits on the fuel surface and then reduces the cobalt adsorption rate. The calculated results agree satisfactorily with the measurements in several BWR plants

  3. Chronic effects of the ionic liquid [C4mim][Cl] towards the microalga Scenedesmus quadricauda

    International Nuclear Information System (INIS)

    Deng, Yun; Beadham, Ian; Wu, Jie; Chen, Xiao-Di; Hu, Lan; Gu, Jun

    2015-01-01

    Chronic effects of the ionic liquid [C 4 mim][Cl] (mp 73 °C) towards the microalga, Scenedesmus quadricauda were studied by flow cytometry, monitoring multiple endpoints of cell density, esterase activity, membrane integrity, reactive oxygen species and chlorophyll fluorescence. Toxicity was clearly in evidence, and although increased esterase activity indicated hormesis during initial exposure to [C 4 mim][Cl], inhibition of both esterase activity and chlorophyll fluorescence became apparent after 3 days. Cell density was also decreased by culturing with [C 4 mim][Cl], but this effect was clearly concentration-dependent and only became significant during the second half of the experiment. In contrast, [C 4 mim][Cl] had only a modest effect on reactive oxygen species (ROS) and caused little damage to cell membranes. - Highlights: • Use of an advanced biological technique, flow cytometry, to elucidate ionic liquid toxicity. • Chronic effects of ionic liquid. • Membrane integrity and ROS studied. • Mechanism of ionic liquid toxicity. - [C 4 mim][Cl] significantly inhibited esterase activity, chlorophyll fluorescence and cell density, having only a modest effect on reactive oxygen species and cell membranes

  4. 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.)

  5. Phytoremediation of Ionic and Methyl Mercury Pollution

    Energy Technology Data Exchange (ETDEWEB)

    Meagher, Richard B.

    2004-12-01

    Phytoremediation is defined as the use of plants to extract, resist, detoxify, and/or sequester toxic environmental pollutants. The long-term goal of the proposed research is to develop and test highly productive, field-adapted plant species that have been engineered for the phytoremediation of mercury. A variety of different genes, which should enable plants to clean mercury polluted sites are being tested as tools for mercury phytoremediation, first in model laboratory plants and then in potential field species. Several of these genes have already been shown to enhance mercury phytoremediation. Mercury pollution is a serious, world-wide problem affecting the health of human and wildlife populations. Environmentally, the most serious mercury threat is the production of methylmercury (CH3Hg+) by native bacteria at mercury contaminated wetland sites. Methylmercury is inherently more toxic than metallic (Hg(0)) or ionic (Hg(II)) mercury, and because methylmercury is prolifically biomagnified up the food chain, it poses the most immediate danger to animal populations. We have successfully engineered two model plants, Arabidopsis and tobacco, to use the bacterial merB gene to convert methylmercury to less toxic ionic mercury and to use the bacterial merA gene to further detoxify ionic mercury to the least toxic form of mercury, metallic mercury. Plants expressing both MerA and MerB proteins detoxify methylmercury in two steps to the metallic form. These plants germinate, grow, and set seed at normal growth rates on levels of methylmercury or ionic mercury that are lethal to normal plants. Our newest efforts involve engineering plants with several additional bacterial and plant genes that allow for higher levels of mercury resistance and mercury hyperaccumulation. The potential for these plants to hyperaccumulate mercury was further advanced by developing constitutive, aboveground, and root-specific gene expression systems.

  6. Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid

    Science.gov (United States)

    Kausteklis, Jonas; Aleksa, Valdemaras; Iramain, Maximiliano A.; Brandán, Silvia Antonia

    2018-07-01

    The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid phase and its available FT-IR spectrum. For the three most stable conformers found in the potential energy surface and their 1-butyl-3-methylimidazolium [BMIm] cation, the atomic charges, molecular electrostatic potentials, stabilization energies, bond orders and topological properties were computed by using NBO and AIM calculations and the hybrid B3LYP level of theory with the 6-31G* and 6-311++G** basis sets. The force fields, force constants and complete vibrational assignments were also reported for those species by using their internal coordinates and the scaled quantum mechanical force field (SQMFF) approach. The dimeric species of [BMIm][NO3] were also considered because their presence could probably explain the most intense bands observed at 1344 and 1042 cm-1 in both experimental FT-IR and FT-Raman spectra, respectively. The geometrical parameters suggest monodentate cation-anion coordination while the studies by charges, NBO and AIM calculations support bidentate coordinations between those two species. Additionally several quantum chemical descriptors were also calculated in order to interpret various molecular properties such as electronic structure, reactivity of those species and predict their gas phase behaviours.

  7. Prediction of activity coefficients at infinite dilution for organic solutes in ionic liquids by artificial neural network

    Energy Technology Data Exchange (ETDEWEB)

    Nami, Faezeh [Department of Chemistry, Shahid Beheshti University, G.C., Evin-Tehran 1983963113 (Iran, Islamic Republic of); Deyhimi, Farzad, E-mail: f-deyhimi@sbu.ac.i [Department of Chemistry, Shahid Beheshti University, G.C., Evin-Tehran 1983963113 (Iran, Islamic Republic of)

    2011-01-15

    To our knowledge, this work illustrates for the first time the ability of artificial neural network (ANN) to predict activity coefficients at infinite dilution for organic solutes in ionic liquids (ILs). Activity coefficient at infinite dilution ({gamma}{sup {infinity}}) is a useful parameter which can be used for the selection of effective solvent in the separation processes. Using a multi-layer feed-forward network with Levenberg-Marquardt optimization algorithm, the resulting ANN model generated activity coefficient at infinite dilution data over a temperature range of 298 to 363 K. The unavailable input data concerning softness (S) of organic compounds (solutes) and dipole moment ({mu}) of ionic liquids were calculated using GAMESS suites of quantum chemistry programs. The resulting ANN model and its validation are based on the investigation of up to 24 structurally different organic compounds (alkanes, alkenes, alkynes, cycloalkanes, aromatics, and alcohols) in 16 common imidazolium-based ionic liquids, at different temperatures within the range of 298 to 363 K (i.e. a total number of 914 {gamma}{sub Solute}{sup {infinity}}for each IL data point). The results show a satisfactory agreement between the predicted ANN and experimental data, where, the root mean square error (RMSE) and the determination coefficient (R{sup 2}) of the designed neural network were found to be 0.103, 0.996 for training data and 0.128, 0.994 for testing data, respectively.

  8. Prediction of activity coefficients at infinite dilution for organic solutes in ionic liquids by artificial neural network

    International Nuclear Information System (INIS)

    Nami, Faezeh; Deyhimi, Farzad

    2011-01-01

    To our knowledge, this work illustrates for the first time the ability of artificial neural network (ANN) to predict activity coefficients at infinite dilution for organic solutes in ionic liquids (ILs). Activity coefficient at infinite dilution (γ ∞ ) is a useful parameter which can be used for the selection of effective solvent in the separation processes. Using a multi-layer feed-forward network with Levenberg-Marquardt optimization algorithm, the resulting ANN model generated activity coefficient at infinite dilution data over a temperature range of 298 to 363 K. The unavailable input data concerning softness (S) of organic compounds (solutes) and dipole moment (μ) of ionic liquids were calculated using GAMESS suites of quantum chemistry programs. The resulting ANN model and its validation are based on the investigation of up to 24 structurally different organic compounds (alkanes, alkenes, alkynes, cycloalkanes, aromatics, and alcohols) in 16 common imidazolium-based ionic liquids, at different temperatures within the range of 298 to 363 K (i.e. a total number of 914 γ Solute ∞ for each IL data point). The results show a satisfactory agreement between the predicted ANN and experimental data, where, the root mean square error (RMSE) and the determination coefficient (R 2 ) of the designed neural network were found to be 0.103, 0.996 for training data and 0.128, 0.994 for testing data, respectively.

  9. 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.

  10. Matrix product solution of an inhomogeneous multi-species TASEP

    Science.gov (United States)

    Arita, Chikashi; Mallick, Kirone

    2013-03-01

    We study a multi-species exclusion process with inhomogeneous hopping rates and find a matrix product representation for the stationary state of this model. The matrices belong to the tensor algebra of the fundamental quadratic algebra associated with the exclusion process. We show that our matrix product representation is equivalent to a graphical construction proposed by Ayyer and Linusson (2012 arXiv:1206.0316), which generalizes an earlier probabilistic construction due to Ferrari and Martin (2007 Ann. Prob. 35 807).

  11. Development of a fuel depletion sensitivity calculation module for multi-cell problems in a deterministic reactor physics code system CBZ

    International Nuclear Information System (INIS)

    Chiba, Go; Kawamoto, Yosuke; Narabayashi, Tadashi

    2016-01-01

    Highlights: • A new functionality of fuel depletion sensitivity calculations is developed in a code system CBZ. • This is based on the generalized perturbation theory for fuel depletion problems. • The theory with a multi-layer depletion step division scheme is described. • Numerical techniques employed in actual implementation are also provided. - Abstract: A new functionality of fuel depletion sensitivity calculations is developed as one module in a deterministic reactor physics code system CBZ. This is based on the generalized perturbation theory for fuel depletion problems. The theory for fuel depletion problems with a multi-layer depletion step division scheme is described in detail. Numerical techniques employed in actual implementation are also provided. Verification calculations are carried out for a 3 × 3 multi-cell problem consisting of two different types of fuel pins. It is shown that the sensitivities of nuclide number densities after fuel depletion with respect to the nuclear data calculated by the new module agree well with reference sensitivities calculated by direct numerical differentiation. To demonstrate the usefulness of the new module, fuel depletion sensitivities in different multi-cell arrangements are compared and non-negligible differences are observed. Nuclear data-induced uncertainties of nuclide number densities obtained with the calculated sensitivities are also compared.

  12. Room temperature electrodeposition of actinides from ionic solutions

    Science.gov (United States)

    Hatchett, David W.; Czerwinski, Kenneth R.; Droessler, Janelle; Kinyanjui, John

    2017-04-25

    Uranic and transuranic metals and metal oxides are first dissolved in ozone compositions. The resulting solution in ozone can be further dissolved in ionic liquids to form a second solution. The metals in the second solution are then electrochemically deposited from the second solutions as room temperature ionic liquid (RTIL), tri-methyl-n-butyl ammonium n-bis(trifluoromethansulfonylimide) [Me.sub.3N.sup.nBu][TFSI] providing an alternative non-aqueous system for the extraction and reclamation of actinides from reprocessed fuel materials. Deposition of U metal is achieved using TFSI complexes of U(III) and U(IV) containing the anion common to the RTIL. TFSI complexes of uranium were produced to ensure solubility of the species in the ionic liquid. The methods provide a first measure of the thermodynamic properties of U metal deposition using Uranium complexes with different oxidation states from RTIL solution at room temperature.

  13. Behavior of Listeria monocytogenes in a multi-species biofilm with Enterococcus faecalis and Enterococcus faecium and control through sanitation procedures.

    Science.gov (United States)

    da Silva Fernandes, Meg; Kabuki, Dirce Yorika; Kuaye, Arnaldo Yoshiteru

    2015-05-04

    The formation of mono-species biofilm (Listeria monocytogenes) and multi-species biofilms (Enterococcus faecium, Enterococcus faecalis, and L. monocytogenes) was evaluated. In addition, the effectiveness of sanitation procedures for the control of the multi-species biofilm also was evaluated. The biofilms were grown on stainless steel coupons at various incubation temperatures (7, 25 and 39°C) and contact times (0, 1, 2, 4, 6 and 8 days). In all tests, at 7°C, the microbial counts were below 0.4 log CFU/cm(2) and not characteristic of biofilms. In mono-species biofilm, the counts of L. monocytogenes after 8 days of contact were 4.1 and 2.8 log CFU/cm(2) at 25 and 39°C, respectively. In the multi-species biofilms, Enterococcus spp. were present at counts of 8 log CFU/cm(2) at 25 and 39°C after 8 days of contact. However, the L. monocytogenes in multi-species biofilms was significantly affected by the presence of Enterococcus spp. and by temperature. At 25°C, the growth of L. monocytogenes biofilms was favored in multi-species cultures, with counts above 6 log CFU/cm(2) after 8 days of contact. In contrast, at 39°C, a negative effect was observed for L. monocytogenes biofilm growth in mixed cultures, with a significant reduction in counts over time and values below 0.4 log CFU/cm(2) starting at day 4. Anionic tensioactive cleaning complemented with another procedure (acid cleaning, disinfection or acid cleaning+disinfection) eliminated the multi-species biofilms under all conditions tested (counts of all micro-organismsbiofilms under all tested conditions (counts of the all microorganisms biofilms under all the test conditions. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Accurate convolution/superposition for multi-resolution dose calculation using cumulative tabulated kernels

    International Nuclear Information System (INIS)

    Lu Weiguo; Olivera, Gustavo H; Chen Mingli; Reckwerdt, Paul J; Mackie, Thomas R

    2005-01-01

    Convolution/superposition (C/S) is regarded as the standard dose calculation method in most modern radiotherapy treatment planning systems. Different implementations of C/S could result in significantly different dose distributions. This paper addresses two major implementation issues associated with collapsed cone C/S: one is how to utilize the tabulated kernels instead of analytical parametrizations and the other is how to deal with voxel size effects. Three methods that utilize the tabulated kernels are presented in this paper. These methods differ in the effective kernels used: the differential kernel (DK), the cumulative kernel (CK) or the cumulative-cumulative kernel (CCK). They result in slightly different computation times but significantly different voxel size effects. Both simulated and real multi-resolution dose calculations are presented. For simulation tests, we use arbitrary kernels and various voxel sizes with a homogeneous phantom, and assume forward energy transportation only. Simulations with voxel size up to 1 cm show that the CCK algorithm has errors within 0.1% of the maximum gold standard dose. Real dose calculations use a heterogeneous slab phantom, both the 'broad' (5 x 5 cm 2 ) and the 'narrow' (1.2 x 1.2 cm 2 ) tomotherapy beams. Various voxel sizes (0.5 mm, 1 mm, 2 mm, 4 mm and 8 mm) are used for dose calculations. The results show that all three algorithms have negligible difference (0.1%) for the dose calculation in the fine resolution (0.5 mm voxels). But differences become significant when the voxel size increases. As for the DK or CK algorithm in the broad (narrow) beam dose calculation, the dose differences between the 0.5 mm voxels and the voxels up to 8 mm (4 mm) are around 10% (7%) of the maximum dose. As for the broad (narrow) beam dose calculation using the CCK algorithm, the dose differences between the 0.5 mm voxels and the voxels up to 8 mm (4 mm) are around 1% of the maximum dose. Among all three methods, the CCK algorithm

  15. Ionic liquid-functionalized mesoporous sorbents and their use in the capture of polluting gases

    Science.gov (United States)

    Lee, Jong Suk; Koros, William J.; Bhuwania, Nitesh; Hillesheim, Patrick C.; Dai, Sheng

    2016-01-12

    A composite structure for capturing a gaseous electrophilic species, the composite structure comprising mesoporous refractory sorbent particles on which an ionic liquid is covalently attached, wherein said ionic liquid includes an accessible functional group that is capable of binding to said gaseous electrophilic species. In particular embodiments, the mesoporous sorbent particles are contained within refractory hollow fibers. Also described is a method for capturing a gaseous electrophilic species by use of the above-described composite structure, wherein the gaseous electrophilic species is contacted with the composite structure. In particular embodiments thereof, cooling water is passed through the refractory hollow fibers containing the IL-functionalized sorbent particles in order to facilitate capture of the gaseous electrophilic species, and then steam is passed through the refractory hollow fibers to facilitate release of the gaseous electrophilic species such that the composite structure can be re-used to capture additional gas.

  16. Effect of potential attraction term on surface tension of ionic liquids

    Science.gov (United States)

    Vaziri, N.; Khordad, R.; Rezaei, G.

    2018-03-01

    In this work, we have studied the effect of attraction term of molecular potential on surface tension of ionic liquids (ILs). For this purpose, we have introduced two different potential models to obtain analytical expressions for the surface tension of ILs. The introduced potential models have different attraction terms. The obtained surface tensions in this work have been compared with other theoretical methods and also experimental data. Using the calculated surface tension, the sound velocity is also estimated. We have studied the structural effects on the surface tensions of imidazolium-based ionic liquids. It is found that the cation alkyl chain length and the anion size play important roles to the surface tension of the selected ionic liquids. The calculated surface tensions show a good harmony with experimental data. It is clear that the attraction term of molecular potential has an important role on surface tension and sound velocity of our system.

  17. Ionic conduction in sodium azide under high pressure: Experimental and theoretical approaches

    Science.gov (United States)

    Wang, Qinglin; Ma, Yanzhang; Sang, Dandan; Wang, Xiaoli; Liu, Cailong; Hu, Haiquan; Wang, Wenjun; Zhang, Bingyuan; Fan, Quli; Han, Yonghao; Gao, Chunxiao

    2018-04-01

    Alkali metal azides can be used as starting materials for the synthesis of polymeric nitrogen, a potential material of high energy density. In this letter, we report the ionic transport behavior in sodium azide under high pressure by in situ impedance spectroscopy and density functional theory calculations. The ionic transportation consists of ion transfer and Warburg diffusion processes. The ionic migration channels and barrier energy were given for the high-pressure phases. The enhanced ionic conductivity of the γ phase with pressure is because of the formation of space charge regions in the grain boundaries. This ionic conduction and grain boundary effect in NaN3 under pressures could shed light on the better understanding of the conduction mechanism of alkali azides and open up an area of research for polymeric nitrogen in these compounds and other high-energy-density polynitrides.

  18. 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

  19. Multi-mode-multi-state quantum dynamics of key five-membered heterocycles: spectroscopy and ultrafast internal conversion

    International Nuclear Information System (INIS)

    Koeppel, H.; Gromov, E.V.; Trofimov, A.B.

    2004-01-01

    The multi-mode and multi-state vibronic interactions in the heterocyclic molecules furan, pyrrole, thiophene and their radical cations are investigated theoretically, employing a linear vibronic coupling scheme. The underlying system parameters are determined from large-scale ab initio computations. Previous time-independent dynamical calculations on the radical cations are extended by wave-packet propagations (using the MCTDH method) confirming the strong nonadiabatic coupling effects. For the singlet excited states of furan and thiophene quantum dynamical calculations are presented which go beyond the two-state approximation frequently applied in the literature. The characteristic spectral structures are well reproduced, especially in the case of furan. The implications of these results on the photochemical reaction dynamics of these species are discussed

  20. 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

  1. [Application of simultaneous determination of inorganic ionic species by advanced ion chromatography for water quality monitoring of river water and wastewater].

    Science.gov (United States)

    Nakatani, Nobutake; Kozaki, Daisuke; Tanaka, Kazuhiko

    2012-04-01

    In this study, our recent work on advanced ion chromatographic methods for the simultaneous determination of inorganic ionic species such as common anions (SO4(2-), Cl(-) and NO3(-)) and cations (Na+, NH4+, K+, Mg2+, and Ca2+), nutrients (phosphate and silicate) and hydrogen ion/alkalinity are summarized first. Then, the applications using these methods for monitoring environmental water quality are also presented. For the determination of common anions and cations with nutrients, the separation was successfully performed by a polymethacrylate-based weakly acidic cation-exchange column of TSKgel Super IC-A/C (Tosoh, 150 mm x 6.0 mm i. d.) and a mixture solution of 100 mmol/L ascorbic acid and 4 mmol/L 18-crown-6 as acidic eluent with dual detection of conductivity and spectrophotometry. For the determination of hydrogen ion/alkalinity, the separation was conducted by TSKgel ODS-100Z column (Tosoh, 150 mm x 4.5 mm i. d.) modified with lithium dodecylsulfate and an eluent of 40 mmol/L LiCl/0.1 mmol/L lithium dodecylsulfate/0.05 mmol/L H2SO4 with conductivity detector. The differences of ion concentration between untreated and treated wastewater showed the variation of ionic species during biological treatment process in a sewage treatment plant. Occurrence and distribution of water-quality conditions were related to the bioavailability and human activity in watershed. From these results, our advanced ion chromatographic methods have contributed significantly for water quality monitoring of environmental waters.

  2. Second-moment sum rules for correlation functions in a classical ionic mixture

    NARCIS (Netherlands)

    Suttorp, L.G.; Ebeling, W.

    1992-01-01

    The complete set of second-moment sum rules for the correlation functions of arbitrarily high order describing a classical multi-component ionic mixture in equilibrium is derived from the grand-canonical ensemble. The connection of these sum rules with the large-scale behaviour of fluctuations in an

  3. 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.

  4. Plant species composition alters the sign and strength of an emergent multi-predator effect by modifying predator foraging behaviour.

    Directory of Open Access Journals (Sweden)

    Andrew Wilby

    Full Text Available The prediction of pest-control functioning by multi-predator communities is hindered by the non-additive nature of species functioning. Such non-additivity, commonly termed an emergent multi-predator effect, is known to be affected by elements of the ecological context, such as the structure and composition of vegetation, in addition to the traits of the predators themselves. Here we report mesocosm experiments designed to test the influence of plant density and species composition (wheat monoculture or wheat and faba bean polyculture on the emergence of multi-predator effects between Adalia bipunctata and Chrysoperla carnea, in their suppression of populations of the aphid Metopolophium dirhodum. The mesocosm experiments were followed by a series of behavioural observations designed to identify how interactions among predators are modified by plant species composition and whether these effects are consistent with the observed influence of plant species composition on aphid population suppression. Although plant density was shown to have no influence on the multi-predator effect on aphid population growth, plant composition had a marked effect. In wheat monoculture, Adalia and Chrysoperla mixed treatments caused greater suppression of M. dirhodum populations than expected. However this positive emergent effect was reversed to a negative multi-predator effect in wheat and faba bean polyculture. The behavioural observations revealed that although dominant individuals did not respond to the presence of faba bean plants, the behaviour of sub-dominants was affected markedly, consistent with their foraging for extra-floral nectar produced by the faba bean. This interaction between plant composition and predator community composition on the foraging behaviour of sub-dominants is thought to underlie the observed effect of plant composition on the multi-predator effect. Thus, the emergence of multi-predator effects is shown to be strongly influenced by

  5. Recent developments in the Thomson Parabola Spectrometer diagnostic for laser-driven multi-species ion sources

    International Nuclear Information System (INIS)

    Alejo, A.; Gwynne, D.; Doria, D.; Ahmed, H.; Borghesi, M.; Kar, S.; Carroll, D.C.; Clarke, R.J.; Neely, D.; Scott, G.G.

    2016-01-01

    Ongoing developments in laser-driven ion acceleration warrant appropriate modifications to the standard Thomson Parabola Spectrometer (TPS) arrangement in order to match the diagnostic requirements associated to the particular and distinctive properties of laser-accelerated beams. Here we present an overview of recent developments by our group of the TPS diagnostic aimed to enhance the capability of diagnosing multi-species high-energy ion beams. In order to facilitate discrimination between ions with same Z / A , a recursive differential filtering technique was implemented at the TPS detector in order to allow only one of the overlapping ion species to reach the detector, across the entire energy range detectable by the TPS. In order to mitigate the issue of overlapping ion traces towards the higher energy part of the spectrum, an extended, trapezoidal electric plates design was envisaged, followed by its experimental demonstration. The design allows achieving high energy-resolution at high energies without sacrificing the lower energy part of the spectrum. Finally, a novel multi-pinhole TPS design is discussed, that would allow angularly resolved, complete spectral characterization of the high-energy, multi-species ion beams.

  6. Recent developments in the Thomson Parabola Spectrometer diagnostic for laser-driven multi-species ion sources

    Science.gov (United States)

    Alejo, A.; Gwynne, D.; Doria, D.; Ahmed, H.; Carroll, D. C.; Clarke, R. J.; Neely, D.; Scott, G. G.; Borghesi, M.; Kar, S.

    2016-10-01

    Ongoing developments in laser-driven ion acceleration warrant appropriate modifications to the standard Thomson Parabola Spectrometer (TPS) arrangement in order to match the diagnostic requirements associated to the particular and distinctive properties of laser-accelerated beams. Here we present an overview of recent developments by our group of the TPS diagnostic aimed to enhance the capability of diagnosing multi-species high-energy ion beams. In order to facilitate discrimination between ions with same Z/A, a recursive differential filtering technique was implemented at the TPS detector in order to allow only one of the overlapping ion species to reach the detector, across the entire energy range detectable by the TPS. In order to mitigate the issue of overlapping ion traces towards the higher energy part of the spectrum, an extended, trapezoidal electric plates design was envisaged, followed by its experimental demonstration. The design allows achieving high energy-resolution at high energies without sacrificing the lower energy part of the spectrum. Finally, a novel multi-pinhole TPS design is discussed, that would allow angularly resolved, complete spectral characterization of the high-energy, multi-species ion beams.

  7. Multi-user software of radio therapeutical calculation using a computational network

    International Nuclear Information System (INIS)

    Allaucca P, J.J.; Picon C, C.; Zaharia B, M.

    1998-01-01

    It has been designed a hardware and software system for a radiotherapy Department. It runs under an Operative system platform Novell Network sharing the existing resources and of the server, it is centralized, multi-user and of greater safety. It resolves a variety of problems and calculation necessities, patient steps and administration, it is very fast and versatile, it contains a set of menus and options which may be selected with mouse, direction arrows or abbreviated keys. (Author)

  8. A small sized time-of-flight mass spectrometer for simultaneous measurement of neutral and ionic species effusing from plasma, 1

    International Nuclear Information System (INIS)

    Horiuchi, Yukihiko

    1986-01-01

    A principle for simultaneous and real time measurement of neutral and ionic species effusing from plasma by using a time-of-flight mass spectrometer is proposed. A simple, small sized time-of-flight mass spectrometer combined with a dc glow discharge tube and an ion sampling electrode system for the simultaneous measurement on the basis of the proposed plinciple, has been constructed and tested. Details of the experimental setup including the geometry and the electronic hardware are described. It is shown that mass spectra of neutrals and ions from the positive column of the argon dc glow discharge are successfully observed on a single oscilloscope display. (author)

  9. Electrotransport in ionic crystals: Pt. 1. Application of liquid electrolyte theory

    International Nuclear Information System (INIS)

    Janek, J.

    1994-01-01

    Transport of matter and charge in ionic crystals is only possible by the existence of irregular structure elements (defects) which are often charged relative to the crystal lattice. A comparison between the transport behaviour of a crystalline matrix containing such charged defects and a liquid electrolyte containing dissolved ions shows a lot of similarities. As is well known the transport properties of liquid electrolytes are strongly affected by interactions between the dissolved ions. We have applied the well elaborated concept of mixed electrolytes by Onsager and Fuoss which was originally devoted to liquid electrolytes to ionic crystals containing charged point defects. The equations of Onsager and Fuoss allow in principle the calculation of the concentration dependence of the phenomenological transport coefficients L ij of all charge carriers of n-component electrolytes. We will use these equations to predict the transport behaviour of ionic crystals containing differently charged point defects. As examples we have calculated transport coefficients for electrolyte systems which can be regarded as models for the transition metal oxides Co 1-δ O and Cu 2-δ O. One major result concerns the magnitude of the cross effect between the ionic and electronic fluxes in those materials. The implications of these results with respect to experimental observations are discussed. (orig.)

  10. Light and neutron scattering study of strongly interacting ionic micelles

    International Nuclear Information System (INIS)

    Degiorgio, V.; Corti, M.; Piazza, R.

    1989-01-01

    Dilute solutions of ionic micelles formed by biological glycolipids (gangliosides) have been investigated at various ionic strengths by static and dynamic light scaterring and by small-angle neutron scattering. The size and shape of the micelle is not appreciably affected by the added salt concentration in the range 0-100 mM NaCL. From the measured intensity of scattered light we derive the electric charge Z of the micelle by fitting the data to a theoretical calculation which uses a screened Coulomb potential for the intermicellar interaction, and the hypernetted chain approximation for the calculation of the radial distribution function. The correlation function derived from dynamic light scattering shows the long time contribution typical of concentrated polydisperse systems (author). 15 refs.; 6 figs

  11. Ecotoxicity of the veterinary pharmaceutical ivermectin tested in a soil multi-species (SMS) system

    International Nuclear Information System (INIS)

    Jensen, John; Scott-Fordsmand, Janeck J.

    2012-01-01

    The present study tests the effect of antiparasitic compound ivermectin in a constructed food-web system, a soil multi-species (SMS) higher tier test system. Mutualism, competition and predation within the SMS system were introduced by the addition of five collembolan species, one enchytraeid and a predatory mite species. Bait lamina sticks were incorporated as a measure of functional toxicity, attempting to the integrated feeding activity of the invertebrates. The study showed that on the community level all treatments were significantly affecting the community abundance and composition and that the decrease in abundance corresponded well with increasing exposure concentration for all species. Since all concentrations had significant adverse effect on the community structure, the community-based no-effect-concentration is below the lowest test concentration of 0.25 mg kg −1 , whereas the EC10 for the individual species were as low as 0.05 mg kg −1 . The bait lamina respond was only affected at the highest exposure concentration. - Highlights: ► A multi-species test system was used to evaluate the impact of hazardous substances. ► The pharmaceutical ivermectin was toxic to a wide set of soil invertebrates. ► The toxicity to springtails was higher when exposed in co-existence with a predator. ► Structural endpoints were more sensitive than functional ditto measured by Bait lamina. - Hazardous substances are shown more toxic to soil dwelling invertebrates when exposed in co-existence with other species including a predator.

  12. Characterization of polymer-type ionic conductors using nuclear magnetic resonance and thermal analysis. Humidity sensor

    International Nuclear Information System (INIS)

    Cavalcante, Maria Goretti.

    1992-04-01

    We report a study using Nuclear Magnetic Resonance (NMR), Thermogravimetry Analysis, Differential Scanning Calorimetry and Infrared Spectroscopy in polymeric complexes formed poly(ethylene oxide), (PEO), and lithium salts. These complexes have have shown a large potential for technological applications in batteries, sensors, etc. We developed and characterized humidity sensors and discussed how the humidity affects the conformation of the complexes, the mobility of ionic species, and the polymeric chains. The results indicate that the hydration affects the conformation of polymeric complexes by plasticizing the water, which induces a volumetric expansion in the PEO chain. The processes was completely reversible for the level of hydration studied. NMR was used to distinguish the movement of polymeric chains from the movement of the ionic species. From the analysis of the second moment of resonance lines from the study of the nuclear relaxation we were able to estimate the average distance between the ionic species and the proton in the complexes chains. The behaviour of spin -lattice relaxation of hydrogen and fluorine in the P(EO) - Li B F, as a function of temperature and frequency reflects the nature of the disorder and the complexity of the ionic conduction process in these materials. (author). 91 refs., 69 figs., 2 tabs

  13. Cohesion energy calculations for ternary ionic novel crystals

    International Nuclear Information System (INIS)

    Vazquez P, G.; Cabrera, E.; Mijangos, R.R.; Valdez, E.; Duarte, C.

    2001-01-01

    The present work calculates the value of the link energy of a crystalline ternary structure newly formed by alkali halides. The ternary structure prepared with different concentrations of KCl x KBrRbCl 2 maintains a very good miscibility and stability. The calculation is based on the use of a generalization of the Vegard law (which generally is valid for binary compounds) for calculating the values of the lattice constant and the repulsive m exponent. The value of the lattice parameter given by X-ray diffractometry agrees with the close approximation of the calculated value of the method used. It also compares the value of energy cohesion obtained by the Born expression with more complex approximations. (Author)

  14. Ionic dependence of sulphur mustard cytotoxicity

    International Nuclear Information System (INIS)

    Sawyer, Thomas W.; Nelson, Peggy; Bjarnason, Stephen; Vair, Cory; Shei Yimin; Tenn, Catherine; Lecavalier, Pierre; Burczyk, Andrew

    2010-01-01

    The effect of ionic environment on sulphur mustard (bis 2-chloroethyl sulphide; HD) toxicity was examined in CHO-K1 cells. Cultures were treated with HD in different ionic environments at constant osmolar conditions (320 mOsM, pH 7.4). The cultures were refed with fresh culture medium 1 h after HD exposure, and viability was assessed. Little toxicity was apparent when HD exposures were carried out in ion-free sucrose buffer compared to LC 50 values of ∼ 100-150 μM when the cultures were treated with HD in culture medium. Addition of NaCl to the buffer increased HD toxicity in a salt concentration-dependent manner to values similar to those obtained in culture medium. HD toxicity was dependent on both cationic and anionic species with anionic environment playing a much larger role in determining toxicity. Substitution of NaI for NaCl in the treatment buffers increased HD toxicity by over 1000%. The activity of the sodium hydrogen exchanger (NHE) in recovering from cytosolic acidification in salt-free and in different chloride salts did not correlate with the HD-induced toxicity in these buffers. However, the inhibition by HD of intracellular pH regulation correlated with its toxicity in NaCl, NaI and sucrose buffers. Analytical chemical studies and the toxicity of the iodine mustard derivative ruled out the role of chemical reactions yielding differentially toxic species as being responsible for the differences in HD toxicity observed. This work demonstrates that the early events that HD sets into motion to cause toxicity are dependent on ionic environment, possibly due to intracellular pH deregulation.

  15. Quantum theoretical calculations of activation energies for the mass transfer at phase boundaries of ionic crystals. 4

    International Nuclear Information System (INIS)

    Winzer, A.

    1978-01-01

    It is shown that a direct proportionality exists between the activation energy for the mass transfer at the respective crystal faces of ionic crystals and the frequency of the phonones (longitudinal-optical), Planck's constant being found once more as a proportionality constant. Thus it could be demonstrated that the different activation energies measured at different time intervals for the mass transfer processes at phase boundaries of ionic crystals can be attributed to the specific growth of the crystal faces. Thus, NaCl crystal fractions which were mechanically stressed (pulverized and sifted) and consequently contained a great amount of [111]- and [110]-faces, respectively, experimentally yielded an activation energy which agrees with the values determined by quantum theory when the frequency of propagation of the phonons is inserted into a derived equation. This relation was also confirmed by NaCl crystal fractions predominantly containing cubic faces. This also indicates that in mass transfer processes on phase boundaries of ionic crystals quantum mechanical laws are of importance. (author)

  16. 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

  17. Thermal decomposition mechanism of 1-ethyl-3-methylimidazolium bromide ionic liquid.

    Science.gov (United States)

    Chambreau, Steven D; Boatz, Jerry A; Vaghjiani, Ghanshyam L; Koh, Christine; Kostko, Oleg; Golan, Amir; Leone, Stephen R

    2012-06-21

    In order to better understand the volatilization process for ionic liquids, the vapor evolved from heating the ionic liquid 1-ethyl-3-methylimidazolium bromide (EMIM(+)Br(-)) was analyzed via tunable vacuum ultraviolet photoionization time-of-flight mass spectrometry (VUV-PI-TOFMS) and thermogravimetric analysis mass spectrometry (TGA-MS). For this ionic liquid, the experimental results indicate that vaporization takes place via the evolution of alkyl bromides and alkylimidazoles, presumably through alkyl abstraction via an S(N)2 type mechanism, and that vaporization of intact ion pairs or the formation of carbenes is negligible. Activation enthalpies for the formation of the methyl and ethyl bromides were evaluated experimentally, ΔH(‡)(CH(3)Br) = 116.1 ± 6.6 kJ/mol and ΔH(‡)(CH(3)CH(2)Br) = 122.9 ± 7.2 kJ/mol, and the results are found to be in agreement with calculated values for the S(N)2 reactions. Comparisons of product photoionization efficiency (PIE) curves with literature data are in good agreement, and ab initio thermodynamics calculations are presented as further evidence for the proposed thermal decomposition mechanism. Estimates for the enthalpy of vaporization of EMIM(+)Br(-) and, by comparison, 1-butyl-3-methylimidazolium bromide (BMIM(+)Br(-)) from molecular dynamics calculations and their gas phase enthalpies of formation obtained by G4 calculations yield estimates for the ionic liquids' enthalpies of formation in the liquid phase: ΔH(vap)(298 K) (EMIM(+)Br(-)) = 168 ± 20 kJ/mol, ΔH(f, gas)(298 K) (EMIM(+)Br(-)) = 38.4 ± 10 kJ/mol, ΔH(f, liq)(298 K) (EMIM(+)Br(-)) = -130 ± 22 kJ/mol, ΔH(f, gas)(298 K) (BMIM(+)Br(-)) = -5.6 ± 10 kJ/mol, and ΔH(f, liq)(298 K) (BMIM(+)Br(-)) = -180 ± 20 kJ/mol.

  18. IN-SITU IONIC CHEMICAL ANALYSIS OF FRESH WATER VIA A NOVEL COMBINED MULTI-SENSOR / SIGNAL PROCESSING ARCHITECTURE

    Science.gov (United States)

    Mueller, A. V.; Hemond, H.

    2009-12-01

    The capability for comprehensive, real-time, in-situ characterization of the chemical constituents of natural waters is a powerful tool for the advancement of the ecological and geochemical sciences, e.g. by facilitating rapid high-resolution adaptive sampling campaigns and avoiding the potential errors and high costs related to traditional grab sample collection, transportation and analysis. Portable field-ready instrumentation also promotes the goals of large-scale monitoring networks, such as CUASHI and WATERS, without the financial and human resources overhead required for traditional sampling at this scale. Problems of environmental remediation and monitoring of industrial waste waters would additionally benefit from such instrumental capacity. In-situ measurement of all major ions contributing to the charge makeup of natural fresh water is thus pursued via a combined multi-sensor/multivariate signal processing architecture. The instrument is based primarily on commercial electrochemical sensors, e.g. ion selective electrodes (ISEs) and ion selective field-effect transistors (ISFETs), to promote low cost as well as easy maintenance and reproduction,. The system employs a novel architecture of multivariate signal processing to extract accurate information from in-situ data streams via an "unmixing" process that accounts for sensor non-linearities at low concentrations, as well as sensor cross-reactivities. Conductivity, charge neutrality and temperature are applied as additional mathematical constraints on the chemical state of the system. Including such non-ionic information assists in obtaining accurate and useful calibrations even in the non-linear portion of the sensor response curves, and measurements can be made without the traditionally-required standard additions or ionic strength adjustment. Initial work demonstrates the effectiveness of this methodology at predicting inorganic cations (Na+, NH4+, H+, Ca2+, and K+) in a simplified system containing

  19. Is the extremely rare Iberian endemic plant species Castrilanthemum debeauxii (Compositae, Anthemideae) a 'living fossil'? Evidence from a multi-locus species tree reconstruction.

    Science.gov (United States)

    Tomasello, Salvatore; Álvarez, Inés; Vargas, Pablo; Oberprieler, Christoph

    2015-01-01

    The present study provides results of multi-species coalescent species tree analyses of DNA sequences sampled from multiple nuclear and plastid regions to infer the phylogenetic relationships among the members of the subtribe Leucanthemopsidinae (Compositae, Anthemideae), to which besides the annual Castrilanthemum debeauxii (Degen, Hervier & É.Rev.) Vogt & Oberp., one of the rarest flowering plant species of the Iberian Peninsula, two other unispecific genera (Hymenostemma, Prolongoa), and the polyploidy complex of the genus Leucanthemopsis belong. Based on sequence information from two single- to low-copy nuclear regions (C16, D35, characterised by Chapman et al. (2007)), the multi-copy region of the nrDNA internal transcribed spacer regions ITS1 and ITS2, and two intergenic spacer regions of the cpDNA gene trees were reconstructed using Bayesian inference methods. For the reconstruction of a multi-locus species tree we applied three different methods: (a) analysis of concatenated sequences using Bayesian inference (MrBayes), (b) a tree reconciliation approach by minimizing the number of deep coalescences (PhyloNet), and (c) a coalescent-based species-tree method in a Bayesian framework ((∗)BEAST). All three species tree reconstruction methods unequivocally support the close relationship of the subtribe with the hitherto unclassified genus Phalacrocarpum, the sister-group relationship of Castrilanthemum with the three remaining genera of the subtribe, and the further sister-group relationship of the clade of Hymenostemma+Prolongoa with a monophyletic genus Leucanthemopsis. Dating of the (∗)BEAST phylogeny supports the long-lasting (Early Miocene, 15-22Ma) taxonomical independence and the switch from the plesiomorphic perennial to the apomorphic annual life-form assumed for the Castrilanthemum lineage that may have occurred not earlier than in the Pliocene (3Ma) when the establishment of a Mediterranean climate with summer droughts triggered evolution towards

  20. Styrene and ethylbenzene absorption in ionic liquids : comparing DFT affinity calculations with experimental data

    NARCIS (Netherlands)

    Ervasti, H.K.; Kroon, M.C.; Vlugt, T.J.H.; Peters, C.J.

    2013-01-01

    Styrene is a widely used bulk chemical produced by dehydrogenation of ethylbenzene (EB). Purification of styrene to contain <100 ppm EB is not cost-effective by conventional separation methods. One separation method is extractive distillation with an ionic liquid (IL) as a binding agent for one of

  1. Geometry optimization method versus predictive ability in QSPR modeling for ionic liquids

    Science.gov (United States)

    Rybinska, Anna; Sosnowska, Anita; Barycki, Maciej; Puzyn, Tomasz

    2016-02-01

    Computational techniques, such as Quantitative Structure-Property Relationship (QSPR) modeling, are very useful in predicting physicochemical properties of various chemicals. Building QSPR models requires calculating molecular descriptors and the proper choice of the geometry optimization method, which will be dedicated to specific structure of tested compounds. Herein, we examine the influence of the ionic liquids' (ILs) geometry optimization methods on the predictive ability of QSPR models by comparing three models. The models were developed based on the same experimental data on density collected for 66 ionic liquids, but with employing molecular descriptors calculated from molecular geometries optimized at three different levels of the theory, namely: (1) semi-empirical (PM7), (2) ab initio (HF/6-311+G*) and (3) density functional theory (B3LYP/6-311+G*). The model in which the descriptors were calculated by using ab initio HF/6-311+G* method indicated the best predictivity capabilities ({{Q}}_{{EXT}}2 = 0.87). However, PM7-based model has comparable values of quality parameters ({{Q}}_{{EXT}}2 = 0.84). Obtained results indicate that semi-empirical methods (faster and less expensive regarding CPU time) can be successfully employed to geometry optimization in QSPR studies for ionic liquids.

  2. Quantification of Ionic Diffusion in Lead Halide Perovskite Single Crystals

    KAUST Repository

    Peng, Wei

    2018-05-25

    Lead halide perovskites are mixed electronic/ionic semiconductors that have recently revolutionized the photovoltaics field. The physical characterization of the ionic conductivity has been rather elusive due to the highly intermixing of ionic and electronic current. In this work the synthesis of low defect density monocrystalline MAPbBr3 (MA=Methyl ammonium) solar cells free of hole transport layer (HTL) suppresses the effect of electronic current. Impedance spectroscopy reveals the characteristic signature of ionic diffusion (the Warburg element and transmission line equivalent circuit) and ion accumulation at the MAPbBr3/Au interface. Diffusion coefficients are calculated based on a good correlation between thickness of MAPbBr3 and characteristic diffusion transition frequency. In addition, reactive external interfaces are studied by comparison of polycrystalline MAPbBr3 devices prepared either with or without a HTL. The low frequency response in IS measurements is correlated with the chemical reactivity of moving ions with the external interfaces and diffusion into the HTL.

  3. Ionic diffusion and salt dissociation conditions of lithium liquid crystal electrolytes.

    Science.gov (United States)

    Saito, Yuria; Hirai, Kenichi; Murata, Shuuhei; Kishii, Yutaka; Kii, Keisuke; Yoshio, Masafumi; Kato, Takashi

    2005-06-16

    Salt dissociation conditions and dynamic properties of ionic species in liquid crystal electrolytes of lithium were investigated by a combination of NMR spectra and diffusion coefficient estimations using the pulsed gradient spin-echo NMR techniques. Activation energies of diffusion (Ea) of ionic species changed with the phase transition of the electrolyte. That is, Ea of the nematic phase was lower than that of the isotropic phase. This indicates that the aligned liquid crystal molecules prepared efficient conduction pathways for migration of ionic species. The dissociation degree of the salt was lower compared with those of the conventional electrolyte solutions and polymer gel electrolytes. This is attributed to the low concentration of polar sites, which attract the dissolved salt and promote salt dissociation, on the liquid crystal molecules. Furthermore, motional restriction of the molecules due to high viscosity and molecular oriented configuration in the nematic phase caused inefficient attraction of the sites for the salt. With a decreased dissolved salt concentration of the liquid crystal electrolyte, salt dissociation proceeded, and two diffusion components attributed to the ion and ion pair were detected independently. This means that the exchange rate between the ion and the ion pair is fairly slow once the salt is dissociated in the liquid crystal electrolytes due to the low motility of the medium molecules that initiate salt dissociation.

  4. Calculation and analysis of whiplash effect in multi-DOF system

    Science.gov (United States)

    Chen, Gong; Qi, Qunfu; Yang, Hongmei; Li, Ling

    2017-04-01

    The response of structural vibration depends on the degree of freedomss, mass, stiffness, external effect of the structure. Natural frequency of structure is its inherent property, also it is related to its own factors, but not related to the external factors. Firstly the nature and characteristics of resonance effect and whiplash effect are analyzed. Secondly whiplash effect of multi-degree freedomss system is analyzed, then orthogonality in main models is used to verify the results of calculation. Then the improvements of whiplash effect are proposed, also the improved models are analyzed. Finally the conclusions are made.

  5. PEGASUS: a preequilibrium and multi-step evaporation code for neutron cross section calculation

    Energy Technology Data Exchange (ETDEWEB)

    Nakagawa, Tsuneo; Sugi, Teruo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Iijima, Shungo; Nishigori, Takeo

    1999-06-01

    The computer code PEGASUS was developed to calculate neutron-induced reaction cross sections on the basis of the closed form exciton model preequilibrium theory and the multi-step evaporation theory. The cross sections and emitted particle spectra are calculated for the compound elastic scattering, (n,{gamma}), (n,n`), (n,p), (n,{alpha}), (n,d), (n,t), (n,{sup 3}He), (n,2n), (n,n`p), (n,n`{alpha}), (n,n`d), (n,n`t), (n,2p) and (n,3n) reactions. The double differential cross sections of emitted particles are also calculated. The calculated results are written on a magnetic disk in the ENDF format. Parameter files and/or systematics formulas are provided for level densities, mass excess, radiation widths and inverse cross sections so that the input data to the code are made minimum. (author)

  6. Ionic liquids: differential scanning calorimetry as a new indirect method for determination of vaporization enthalpies.

    Science.gov (United States)

    Verevkin, Sergey P; Emel'yanenko, Vladimir N; Zaitsau, Dzmitry H; Ralys, Ricardas V; Schick, Christoph

    2012-04-12

    Differential scanning calorimetry (DSC) has been used to measure enthalpies of synthesis reactions of the 1-alkyl-3-methylimidazolium bromide [C(n)mim][Br] ionic liquids from 1-methylimidazole and n-alkyl bromides (with n = 4, 5, 6, 7, and 8). The optimal experimental conditions have been elaborated. Enthalpies of formation of these ionic liquids in the liquid state have been determined using the DSC results according to the Hess Law. The ideal-gas enthalpies of formation of [C(n)mim][Br] were calculated using the methods of quantum chemistry. They were used together with the DSC results to derive indirectly the enthalpies of vaporization of the ionic liquids under study. In order to validate the indirect determination, the experimental vaporization enthalpy of [C(4)mim][Br] was measured by using a quartz crystal microbalance (QCM). The combination of reaction enthalpy measurements by DSC with modern high-level first-principles calculations opens valuable indirect thermochemical options to obtain values of vaporization enthalpies of ionic liquids.

  7. ThermoData Engine: Extension to Solvent Design and Multi-component Process Stream Property Calculations with Uncertainty Analysis

    DEFF Research Database (Denmark)

    Diky, Vladimir; Chirico, Robert D.; Muzny, Chris

    ThermoData Engine (TDE, NIST Standard Reference Databases 103a and 103b) is the first product that implements the concept of Dynamic Data Evaluation in the fields of thermophysics and thermochemistry, which includes maintaining the comprehensive and up-to-date database of experimentally measured...... property values and expert system for data analysis and generation of recommended property values at the specified conditions along with uncertainties on demand. The most recent extension of TDE covers solvent design and multi-component process stream property calculations with uncertainty analysis...... variations). Predictions can be compared to the available experimental data, and uncertainties are estimated for all efficiency criteria. Calculations of the properties of multi-component streams including composition at phase equilibria (flash calculations) are at the heart of process simulation engines...

  8. Ternary (liquid + liquid) equilibria of {trifluorotris(perfluoroethyl)phosphate based ionic liquids + thiophene + heptane}

    International Nuclear Information System (INIS)

    Marciniak, Andrzej; Królikowski, Marek

    2012-01-01

    Highlights: ► Ternary (liquid + liquid) equilibria for 3 ionic liquid + thiophene + heptane systems. ► The influence of ionic liquid structure on phase diagrams is discussed. ► High selectivity for separation of heptane/thiophene is observed. - Abstract: Ternary (liquid + liquid) equilibria for three systems containing ionic liquids {(4-(2-methoxyethyl)-4-methylmorpholinium trifluorotris(perfluoroethyl)phosphate, 1-(2-methoxyethyl)-1-methylpiperidinium trifluorotris(perfluoroethyl)phosphate, 1-(2-methoxyethyl)-1-methylpyrrolidinium trifluorotris(perfluoroethyl)phosphate) + thiophene + heptane} have been determined at T = 298.15 K. All systems showed high solubility of thiophene in the ionic liquid and low solubility of heptane. The solute distribution coefficient and the selectivity were calculated for all systems. High values of selectivity were obtained. The experimental results have been correlated using NRTL model. The influence of ionic liquid structure on phase equilibria is discussed.

  9. 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.

  10. Particle self-assembly at ionic liquid-based interfaces.

    Science.gov (United States)

    Frost, Denzil S; Nofen, Elizabeth M; Dai, Lenore L

    2014-04-01

    This review presents an overview of the nature of ionic liquid (IL)-based interfaces and self-assembled particle morphologies of IL-in-water, oil- and water-in-IL, and novel IL-in-IL Pickering emulsions with emphasis on their unique phenomena, by means of experimental and computational studies. In IL-in-water Pickering emulsions, particles formed monolayers at ionic liquid-water interfaces and were close-packed on fully covered emulsion droplets or aggregated on partially covered droplets. Interestingly, other than equilibrating at the ionic liquid-water interfaces, microparticles with certain surface chemistries were extracted into the ionic liquid phase with a high efficiency. These experimental findings were supported by potential of mean force calculations, which showed large energy drops as hydrophobic particles crossed the interface into the IL phase. In the oil- and water-in-IL Pickering emulsions, microparticles with acidic surface chemistries formed monolayer bridges between the internal phase droplets rather than residing at the oil/water-ionic liquid interfaces, a significant deviation from traditional Pickering emulsion morphology. Molecular dynamics simulations revealed aspects of the mechanism behind this bridging phenomenon, including the role of the droplet phase, surface chemistry, and inter-particle film. Novel IL-in-IL Pickering emulsions exhibited an array of self-assembled morphologies including the previously observed particle absorption and bridging phenomena. The appearance of these morphologies depended on the particle surface chemistry as well as the ILs used. The incorporation of particle self-assembly with ionic liquid science allows for new applications at the intersection of these two fields, and have the potential to be numerous due to the tunability of the ionic liquids and particles incorporated, as well as the particle morphology by combining certain groups of particle surface chemistry, IL type (protic or aprotic), and whether oil

  11. A merged-beam setup at SOLEIL dedicated to photoelectron–photoion coincidence studies on ionic species

    Energy Technology Data Exchange (ETDEWEB)

    Bizau, J.M., E-mail: jean-marc.bizau@u-psud.fr [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris Paris-Sud, Université Paris-Saclay, F-91405 Orsay (France); Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Cubaynes, D. [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris Paris-Sud, Université Paris-Saclay, F-91405 Orsay (France); Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Guilbaud, S.; El Eassan, N.; Al Shorman, M.M.; Bouisset, E.; Guigand, J.; Moustier, O.; Marié, A.; Nadal, E. [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris Paris-Sud, Université Paris-Saclay, F-91405 Orsay (France); Robert, E.; Nicolas, C. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Miron, C. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Extreme Light Infrastructure—Nuclear Physics, “Horia Hulubei” National Institute for Physics and Nuclear Engineering, 30 Reactorului Street, RO-077125 Măgurele, Jud. Ilfov (Romania)

    2016-07-15

    Highlights: • Description of a merged-beam setup at SOLEIL synchrotron radiation facility. • Unique setup of this kind allowing photoelectron spectroscopy on ionic species. • Use of electron-ion coincidence to reduce the background. • Examples on the photoionization of Xe{sup 5+} multiply-charged ion. - Abstract: We describe the merged-beam setup permanently installed on a dedicated optical branch of the PLEIADES beamline at SOLEIL, the French synchrotron radiation facility in St-Aubin, delivering photons in the 10–1000 eV photon energy range. The setup is designed both for photoion and photoelectron spectroscopy experiments on atomic and molecular ions. Ion spectrometry is dedicated to the determination of absolute single and multiple photoionization cross sections. Electron spectroscopy brings additional information on the non-radiative decay of inner-vacancies produced in the photoionization processes and allows for the determination of partial cross sections. Efficient reduction of the background in the electron spectra is achieved by the use of the electron-ion coincidence technique. Examples of photoion and photoelectron spectra are given for the Xe{sup 5+} ion.

  12. Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

    Directory of Open Access Journals (Sweden)

    Jha Prashant

    2009-08-01

    Full Text Available Abstract Background Quantum mechanical calculations were performed on a variety of uranium species representing U(VI, U(V, U(IV, U-carbonates, U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-acetyl-glucosamine (NAG, and U-2-Keto-3-doxyoctanoate (KDO with explicit solvation by H2O molecules. These models represent major U species in natural waters and complexes on bacterial surfaces. The model results are compared to observed EXAFS, IR, Raman and NMR spectra. Results Agreement between experiment and theory is acceptable in most cases, and the reasons for discrepancies are discussed. Calculated Gibbs free energies are used to constrain which configurations are most likely to be stable under circumneutral pH conditions. Reduction of U(VI to U(IV is examined for the U-carbonate and U-catechol complexes. Conclusion Results on the potential energy differences between U(V- and U(IV-carbonate complexes suggest that the cause of slower disproportionation in this system is electrostatic repulsion between UO2 [CO3]35- ions that must approach one another to form U(VI and U(IV rather than a change in thermodynamic stability. Calculations on U-catechol species are consistent with the observation that UO22+ can oxidize catechol and form quinone-like species. In addition, outer-sphere complexation is predicted to be the most stable for U-catechol interactions based on calculated energies and comparison to 13C NMR spectra. Outer-sphere complexes (i.e., ion pairs bridged by water molecules are predicted to be comparable in Gibbs free energy to inner-sphere complexes for a model carboxylic acid. Complexation of uranyl to phosphorus-containing groups in extracellular polymeric substances is predicted to favor phosphonate groups, such as that found in phosphorylated NAG, rather than phosphodiesters, such as those in nucleic acids.

  13. Atomistic Simulation of Interfaces in Materials of Solid State Ionics

    Science.gov (United States)

    Ivanov-Schitz, A. K.; Mazo, G. N.

    2018-01-01

    The possibilities of describing correctly interfaces of different types in solids within a computer experiment using molecular statics simulation, molecular dynamics simulation, and quantum chemical calculations are discussed. Heterophase boundaries of various types, including grain boundaries and solid electrolyte‒solid electrolyte and ionic conductor‒electrode material interfaces, are considered. Specific microstructural features and mechanisms of the ion transport in real heterophase structures (cationic conductor‒metal anode and anionic conductor‒cathode) existing in solid state ionics devices (such as solid-state batteries and fuel cells) are discussed.

  14. CO2 Solubilities in Amide-based Brφnsted Acidic Ionic Liquids

    International Nuclear Information System (INIS)

    Palgunadi, Jelliarko; Im, Jin Kyu; Kang, Je Eun; Kim, Hoon Sik; Cheong, Min Serk

    2010-01-01

    A distinguished class of hydrophobic ionic liquids bearing a Brφnsted acidic character derived from amide-like compounds were prepared by a neutralization reaction of N,N-diethylformamide, N,N-dibutylformamide, 1-formylpiperidine, and ε-caprolactam with trifluoroacetic acid and physical absorptions of CO 2 in these ionic liquids were demonstrated and evaluated. CO 2 solubilities in these ionic liquids were influenced by the molecular structure of the cation and were apparently increased with the molar volume. Comparison based on a volume unit reveals that CO 2 solubilities in these liquids are relatively higher than those in imidazolium-based ionic liquids. Henry's coefficients calculated from low-pressure solubility tests at 313 to 333 K were used to derive the thermodynamics quantities. Enthalpy and entropy of solvation may share equal contributions in solubility

  15. 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

  16. Fast and accurate inductance and coupling calculation for a multi-layer Nb process

    International Nuclear Information System (INIS)

    Fourie, Coenrad J; Takahashi, Akitomo; Yoshikawa, Nobuyuki

    2015-01-01

    Currently, fabrication processes for superconductive integrated circuits are moving to multiple wiring and shielding layers, some of which are placed below the main ground plane (GP) and device layers. The Advanced Industrial Science and Technology advanced process (ADP2) was the first such multi-layer Nb process with planarized passive transmission line and GP layers below the junction layer, and is at the time of writing still the most developed. This process allows complex circuit designs, and accurate inductance extraction helps to push the boundaries of the layouts possible. We show that the position of ground connections between ground layers influences the inductance of structures for which these GPs act as return path, and that this needs to be accounted for in modelling. However, due to the number of wiring layers and GPs, full layout modelling of large cells causes long calculation times. In this paper we discuss methods with which to reduce model size, and calibrate InductEx calculations using these methods against measured results. We show that model reduction followed by calibration results in fast calculation times while good accuracy is maintained. We also show that InductEx correctly handles coupling between conductors in a multi-layer layout, and how to model layouts to gauge unwanted coupling between power lines and single flux quantum electronics. (paper)

  17. 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.

  18. 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

  19. Polyelectrolyte brushes in mixed ionic medium studied via intermolecular forces

    Science.gov (United States)

    Farina, Robert; Laugel, Nicolas; Pincus, Philip; Tirrell, Matthew

    2011-03-01

    The vast uses and applications of polyelectrolyte brushes make them an attractive field of research especially with the growing interest in responsive materials. Polymers which respond via changes in temperature, pH, and ionic strength are increasingly being used for applications in drug delivery, chemical gating, etc. When polyelectrolyte brushes are found in either nature (e.g., surfaces of cartilage and mammalian lung interiors) or commercially (e.g., skin care products, shampoo, and surfaces of medical devices) they are always surrounded by mixed ionic medium. This makes the study of these brushes in varying ionic environments extremely relevant for both current and future potential applications. The polyelectrolyte brushes in this work are diblock co-polymers of poly-styrene sulfonate (N=420) and poly-t-butyl styrene (N=20) which tethers to a hydrophobic surface allowing for a purely thermodynamic study of the polyelectrolyte chains. Intermolecular forces between two brushes are measured using the SFA. As multi-valent concentrations are increased, the brushes collapse internally and form strong adhesion between one another after contact (properties not seen in a purely mono-valent environment).

  20. Phytoremediation of Ionic and Methyl Mercury Pollution

    Energy Technology Data Exchange (ETDEWEB)

    Meagher, Richard B.

    2005-06-01

    Phytoremediation is defined as the use of plants to extract, resist, detoxify, and/or sequester toxic environmental pollutants. The long-term goal of the proposed research is to develop and test highly productive, field-adapted plant species that have been engineered for the phytoremediation of mercury. A variety of different genes, which should enable plants to clean mercury polluted sites are being tested as tools for mercury phytoremediation, first in model laboratory plants and then in potential field species. Several of these genes have already been shown to enhance mercury phytoremediation. Mercury pollution is a serious, world-wide problem affecting the health of human and wildlife populations. Environmentally, the most serious mercury threat is the production of methylmercury (CH3Hg+) by native bacteria at mercury contaminated wetland sites. Methylmercury is inherently more toxic than metallic (Hg(0)) or ionic (Hg(II)) mercury, and because methylmercury is prolifically biomagnified up the food chain, it poses the most immediate danger to animal populations. We have successfully engineered two model plants, Arabidopsis and tobacco, to use the bacterial merB gene to convert methylmercury to less toxic ionic mercury and to use the bacterial merA gene to further detoxify ionic mercury to the least toxic form of mercury, metallic mercury. Plants expressing both MerA and MerB proteins detoxify methylmercury in two steps to the metallic form. These plants germinate, grow, and set seed at normal growth rates on levels of methylmercury or ionic mercury that are lethal to normal plants. Our newest efforts involve engineering plants with several additional bacterial and plant genes that allow for higher levels of mercury resistance and mercury hyperaccumulation. The potential for these plants to hyperaccumulate mercury was further advanced by developing constitutive, aboveground, and root-specific gene expression systems. Our current strategy is to engineer plants to

  1. 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

  2. Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid

    DEFF Research Database (Denmark)

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

    2014-01-01

    liquids (ILs) and apolar carbon nanotubes (CNTs) are disparate objects; nevertheless, their interaction leads to spontaneous CNT filling with ILs. Moreover, ionic diffusion of highly viscous ILs can increase 5-fold inside CNTs, approaching that of molecular liquids, even though the confined IL phase still......The ability to encapsulate molecules is one of the outstanding features of nanotubes. The encapsulation alters physical and chemical properties of both nanotubes and guest species. The latter normally form a separate phase, exhibiting drastically different behavior compared to the bulk. Ionic...

  3. 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.

  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. 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.

  6. 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.

  7. From Interfaces to Bulk: Experimental-Computational Studies Across Time and Length Scales of Multi-Functional Ionic Polymers

    Energy Technology Data Exchange (ETDEWEB)

    Perahia, Dvora [Clemson Univ., SC (United States); Grest, Gary S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-01-25

    Neutron experiments coupled with computational components have resulted in unprecedented understanding of the factors that impact the behavior of ionic structured polymers. Additionally, new computational tools to study macromolecules, were developed. In parallel, this DOE funding have enabled the education of the next generation of material researchers who are able to take the advantage neutron tools offer to the understanding and design of advanced materials. Our research has provided unprecedented insight into one of the major factors that limits the use of ionizable polymers, combining the macroscopic view obtained from the experimental techniques with molecular insight extracted from computational studies leading to transformative knowledge that will impact the design of nano-structured, materials. With the focus on model systems, of broad interest to the scientific community and to industry, the research addressed challenges that cut across a large number of polymers, independent of the specific chemical structure or the transported species.

  8. 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.

  9. Multi-Season Regional Analysis of Multi-Species Occupancy: Implications for Bird Conservation in Agricultural Lands in East-Central Argentina

    Science.gov (United States)

    Goijman, Andrea Paula; Conroy, Michael. J.; Bernardos, Jaime Nicolás; Zaccagnini, María Elena

    2015-01-01

    Rapid expansion and intensification of agriculture create challenges for the conservation of biodiversity and associated ecosystem services. In Argentina, the total row crop planted area has increased in recent decades with the expansion of soybean cultivation, homogenizing the landscape. In 2003 we started the first long-term, large-scale bird monitoring program in agroecosystems of central Argentina, in portions of the Pampas and Espinal ecoregions. Using data from this program, we evaluated the effect of land use and cover extent on birds between 2003-2012, accounting for imperfect detection probabilities using a Bayesian hierarchical, multi-species and multi-season occupancy model. We tested predictions that species diversity is positively related to habitat heterogeneity, which in intensified agroecosystems is thought to be mediated by food availability; thus the extent of land use and cover is predicted to affect foraging guilds differently. We also infer about ecosystem services provisioning and inform management recommendations for conservation of birds. Overall our results support the predictions. Although many species within each guild responded differently to land use and native forest cover, we identified generalities for most trophic guilds. For example, granivorous gleaners, ground insectivores and omnivores responded negatively to high proportions of soybean, while insectivore gleaners and aerial foragers seemed more tolerant. Habitat heterogeneity would likely benefit most species in an intensified agroecosystem, and can be achieved with a diversity of crops, pastures, and natural areas within the landscape. Although most studied species are insectivores, potentially beneficial for pest control, some guilds such as ground insectivores are poorly represented, suggesting that agricultural intensification reduces ecological functions, which may be recovered through management. Continuation of the bird monitoring program will allow us to continue to

  10. Multi-Season Regional Analysis of Multi-Species Occupancy: Implications for Bird Conservation in Agricultural Lands in East-Central Argentina.

    Directory of Open Access Journals (Sweden)

    Andrea Paula Goijman

    Full Text Available Rapid expansion and intensification of agriculture create challenges for the conservation of biodiversity and associated ecosystem services. In Argentina, the total row crop planted area has increased in recent decades with the expansion of soybean cultivation, homogenizing the landscape. In 2003 we started the first long-term, large-scale bird monitoring program in agroecosystems of central Argentina, in portions of the Pampas and Espinal ecoregions. Using data from this program, we evaluated the effect of land use and cover extent on birds between 2003-2012, accounting for imperfect detection probabilities using a Bayesian hierarchical, multi-species and multi-season occupancy model. We tested predictions that species diversity is positively related to habitat heterogeneity, which in intensified agroecosystems is thought to be mediated by food availability; thus the extent of land use and cover is predicted to affect foraging guilds differently. We also infer about ecosystem services provisioning and inform management recommendations for conservation of birds. Overall our results support the predictions. Although many species within each guild responded differently to land use and native forest cover, we identified generalities for most trophic guilds. For example, granivorous gleaners, ground insectivores and omnivores responded negatively to high proportions of soybean, while insectivore gleaners and aerial foragers seemed more tolerant. Habitat heterogeneity would likely benefit most species in an intensified agroecosystem, and can be achieved with a diversity of crops, pastures, and natural areas within the landscape. Although most studied species are insectivores, potentially beneficial for pest control, some guilds such as ground insectivores are poorly represented, suggesting that agricultural intensification reduces ecological functions, which may be recovered through management. Continuation of the bird monitoring program will allow

  11. Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

    International Nuclear Information System (INIS)

    Wishart, J.F.

    2008-01-01

    the influence of ILs on charge transport processes. Picosecond pulse radiolysis studies at BNL's Laser-Electron Accelerator Facility (LEAF) are used to identify reactive species in ionic liquids and measure their solvation and reaction rates. We and our collaborators (R. Engel (Queens College, CUNY) and S. Lall-Ramnarine, (Queensborough CC, CUNY)) develop and characterize new ionic liquids specifically designed for our radiolysis and solvation dynamics studies. IL solvation and rotational dynamics are measured by TCSPC and fluorescence upconversion measurements in the laboratory of E. W. Castner at Rutgers Univ. Investigations of radical species in irradiated ILs are carried out at ANL by I. Shkrob and S. Chemerisov using EPR spectroscopy. Diffusion rates are obtained by PGSE NMR in S. Greenbaum's lab at Hunter College, CUNY and S. Chung's lab at William Patterson U. Professor Mark Kobrak of CUNY Brooklyn College performs molecular dynamics simulations of solvation processes. A collaboration with M. Dietz at U. Wisc. Milwaukee is centered around the properties and radiolytic behavior of ionic liquids for nuclear separations. Collaborations with C. Reed (UC Riverside), D. Gabel (U. Bremen) and J. Davis (U. South Alabama) are aimed at characterizing the radiolytic and other properties of borated ionic liquids, which could be used to make fissile material separations processes inherently safe from criticality accidents

  12. Determination of the second virial coefficient of bovine serum albumin under varying pH and ionic strength by composition-gradient multi-angle static light scattering.

    Science.gov (United States)

    Ma, Yingfang; Acosta, Diana M; Whitney, Jon R; Podgornik, Rudolf; Steinmetz, Nicole F; French, Roger H; Parsegian, V Adrian

    2015-01-01

    Composition-gradient multi-angle static light scattering (CG-MALS) is an emerging technique for the determination of intermolecular interactions via the second virial coefficient B22. With CG-MALS, detailed studies of the second virial coefficient can be carried out more accurately and effectively than with traditional methods. In addition, automated mixing, delivery and measurement enable high speed, continuous, fluctuation-free sample delivery and accurate results. Using CG-MALS we measure the second virial coefficient of bovine serum albumin (BSA) in aqueous solutions at various values of pH and ionic strength of a univalent salt (NaCl). The systematic variation of the second virial coefficient as a function of pH and NaCl strength reveals the net charge change and the isoelectric point of BSA under different solution conditions. The magnitude of the second virial coefficient decreases to 1.13 x 10(-5) ml*mol/g(2) near the isoelectric point of pH 4.6 and 25 mM NaCl. These results illuminate the role of fundamental long-range electrostatic and van der Waals forces in protein-protein interactions, specifically their dependence on pH and ionic strength.

  13. What Can we learn from Raman spectroscopy and model calculations on room temperature ionic liquids?

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2006-01-01

    Traditionally ionic liquids involve inorganic hygroscopic substances that need to be contained under protective atmospheres, e.g. in sealed ampoules. Experimental methods to study the chemistry inside closed ampoules are limited, and one popular technique has been and still is Raman scattering be...

  14. Modelling for an improved integrated multi-trophic aquaculture system for the production of highly valued marine species

    Directory of Open Access Journals (Sweden)

    Luana Granada

    2014-05-01

    Full Text Available Integrated multi-trophic aquaculture (IMTA is regarded as a suitable approach to limit aquaculture nutrients and organic matter outputs through biomitigation. Here, species from different trophic or nutritional levels are connected through water transfer. The co-cultured species are used as biofilters, and each level has its own independent commercial value, providing both economic and environmental sustainability. In order to better understand and optimize aquaculture production systems, dynamic modelling has been developed towards the use of models for analysis and simulation of aquacultures. Several models available determine the carrying capacity of farms and the environmental effects of bivalve and fish aquaculture. Also, in the last two decades, modelling strategies have been designed in order to predict the dispersion and deposition of organic fish farm waste, usually using the mean settling velocity of faeces and feed pellets. Cultured organisms growth, effects of light and temperature on algae growth, retention of suspended solids, biodegradation of nitrogen and wastewater treatment are examples of other modelled parameters in aquaculture. Most modelling equations have been developed for monocultures, despite the increasing importance of multi-species systems, such as polyculture and IMTA systems. The main reason for the development of multi-species models is to maximize the production and optimize species combinations in order to reduce the environmental impacts of aquaculture. Some multi-species system models are available, including from the polyculture of different species of bivalves with fish to more complex systems with four trophic levels. These can incorporate ecosystem models and use dynamic energy budgets for each trophic group. In the proposed IMTA system, the bioremediation potential of the marine seaweed Gracilaria vermiculophylla (nutrient removal performance and the Mediterranean filter-feeding polychaete Sabella

  15. 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.

  16. Clinical trial of non-ionic contrast media -comparison of efficacy and safety between non-ionic iopromide (Ultravist) and ionic contrast media-

    International Nuclear Information System (INIS)

    Lee, Ghi Jai; Kim, Seung Hyup; Park, Jae Hyung; Chang, Kee Hyun; Han, Man Chung; Kim, Chu Wan

    1988-01-01

    Non-ionic contrast media, iopromide (Ultravist) was compared with ioxitalamate (Telebrix) and/or ioxaglate (Hexabrix) for efficacy and safety in 203 patients undergoing cardiac angiography, neurovascular angiography, peripheral and visceral angiography and intravenous pyelography. In all patients, adverse symptoms and signs including heat sense, pain, nausea, vomiting, etc. were checked during and after the injection. In addition, EKG and LV pressure were monitored during the cardiac angiography. And also CBC, UA, BUN and creatinine were checked before and 24 hours after the cardiac angiography. Serious adverse effect did not occur in any case. Minor effects, such as nausea and abdominal pain, were less frequently caused by non-ionic contrast media than by ionic contrast media, especially in cardiac angiography and intravenous pyelography. There was no significant difference between ionic and non-ionic contrast media in regard to electrophysiologic parameters such as EKG and LV pressure. In case of intravenous pyelography, nonionic contrast media seemed to be superior to ionic contrast media in image quality. It is suggested that, in spite of higher cost, non-ionic contrast media be needed for the safety and image quality, particularly in those patients at high risk of adverse effects by ionic contrast media

  17. Triggering the Chemical Instability of an Ionic Liquid under High Pressure.

    Science.gov (United States)

    Faria, Luiz F O; Nobrega, Marcelo M; Temperini, Marcia L A; Bini, Roberto; Ribeiro, Mauro C C

    2016-09-01

    Ionic liquids are an interesting class of materials due to their distinguished properties, allowing their use in an impressive range of applications, from catalysis to hypergolic fuels. However, the reactivity triggered by the application of high pressure can give rise to a new class of materials, which is not achieved under normal conditions. Here, we report on the high-pressure chemical instability of the ionic liquid 1-allyl-3-methylimidazolium dicyanamide, [allylC1im][N(CN)2], probed by both Raman and IR techniques and supported by quantum chemical calculations. Our results show a reaction occurring above 8 GPa, involving the terminal double bond of the allyl group, giving rise to an oligomeric product. The results presented herein contribute to our understanding of the stability of ionic liquids, which is of paramount interest for engineering applications. Moreover, gaining insight into this peculiar kind of reactivity could lead to the development of new or alternative synthetic routes to achieve, for example, poly(ionic liquids).

  18. Biocompatible choline based ionic salts: Solubility in short-chain alcohols

    International Nuclear Information System (INIS)

    Lopes, Joana M.; Paninho, Ana B.; Môlho, Marta F.; Nunes, Ana V.M.; Rocha, Angelo; Lourenço, Nuno M.T.; Najdanovic-Visak, Vesna

    2013-01-01

    Highlights: • Biocompatible ionic liquids based on choline esters were synthesized in this work. • Solubility of choline and choline esters based ionic salt in alcohols were measured. • Activity coefficients were calculated. • Experimental data were correlated by means of the semi-empirical Grant equation. -- Abstract: In this work, we report data on solubility of choline chloride and choline acetate in short-chain linear alcohols (ethanol, 1-propanol and 1-butanol) at various temperatures. Furthermore, we synthesize two choline derivatives: hydrogen choline chloride glutarate ([CholGlut][Cl]) and hydrogen choline chloride succinate ([CholSucc][Cl]). Their characterization and solubility in short-chain alcohols as a function of temperature are also included. Activity coefficients were calculated and their comparisons with ideal solutions were discussed. The experimental data were correlated successfully by means of the semi-empirical Grant equation

  19. 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

  20. 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.

  1. 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.

  2. 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.

  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. Multi-Scale Multi-physics Methods Development for the Calculation of Hot-Spots in the NGNP

    International Nuclear Information System (INIS)

    Downar, Thomas; Seker, Volkan

    2013-01-01

    Radioactive gaseous fission products are released out of the fuel element at a significantly higher rate when the fuel temperature exceeds 1600°C in high-temperature gas-cooled reactors (HTGRs). Therefore, it is of paramount importance to accurately predict the peak fuel temperature during all operational and design-basis accident conditions. The current methods used to predict the peak fuel temperature in HTGRs, such as the Next-Generation Nuclear Plant (NGNP), estimate the average fuel temperature in a computational mesh modeling hundreds of fuel pebbles or a fuel assembly in a pebble-bed reactor (PBR) or prismatic block type reactor (PMR), respectively. Experiments conducted in operating HTGRs indicate considerable uncertainty in the current methods and correlations used to predict actual temperatures. The objective of this project is to improve the accuracy in the prediction of local 'hot' spots by developing multi-scale, multi-physics methods and implementing them within the framework of established codes used for NGNP analysis.The multi-scale approach which this project will implement begins with defining suitable scales for a physical and mathematical model and then deriving and applying the appropriate boundary conditions between scales. The macro scale is the greatest length that describes the entire reactor, whereas the meso scale models only a fuel block in a prismatic reactor and ten to hundreds of pebbles in a pebble bed reactor. The smallest scale is the micro scale--the level of a fuel kernel of the pebble in a PBR and fuel compact in a PMR--which needs to be resolved in order to calculate the peak temperature in a fuel kernel.

  6. Multi-Scale Multi-physics Methods Development for the Calculation of Hot-Spots in the NGNP

    Energy Technology Data Exchange (ETDEWEB)

    Downar, Thomas [Univ. of Michigan, Ann Arbor, MI (United States); Seker, Volkan [Univ. of Michigan, Ann Arbor, MI (United States)

    2013-04-30

    Radioactive gaseous fission products are released out of the fuel element at a significantly higher rate when the fuel temperature exceeds 1600°C in high-temperature gas-cooled reactors (HTGRs). Therefore, it is of paramount importance to accurately predict the peak fuel temperature during all operational and design-basis accident conditions. The current methods used to predict the peak fuel temperature in HTGRs, such as the Next-Generation Nuclear Plant (NGNP), estimate the average fuel temperature in a computational mesh modeling hundreds of fuel pebbles or a fuel assembly in a pebble-bed reactor (PBR) or prismatic block type reactor (PMR), respectively. Experiments conducted in operating HTGRs indicate considerable uncertainty in the current methods and correlations used to predict actual temperatures. The objective of this project is to improve the accuracy in the prediction of local "hot" spots by developing multi-scale, multi-physics methods and implementing them within the framework of established codes used for NGNP analysis.The multi-scale approach which this project will implement begins with defining suitable scales for a physical and mathematical model and then deriving and applying the appropriate boundary conditions between scales. The macro scale is the greatest length that describes the entire reactor, whereas the meso scale models only a fuel block in a prismatic reactor and ten to hundreds of pebbles in a pebble bed reactor. The smallest scale is the micro scale--the level of a fuel kernel of the pebble in a PBR and fuel compact in a PMR--which needs to be resolved in order to calculate the peak temperature in a fuel kernel.

  7. Ab Initio Calculations and Raman and SERS Spectral Analyses of Amphetamine Species

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Nørbygaard, Thomas; White, Peter C.

    2011-01-01

    For the first time, the differences between the spectra of amphetamine and amphetamine-H+ and between different conformers are thoroughly studied by ab initio model calculations, and Raman and surface-enhanced Raman spectroscopy (SERS) spectra are measured for different species of amphetamine....... The spectra of amphetamine and amphetamine-H+ sampleswere obtained and assigned according to a comparison of the experimental spectra and the ab initio MO calculations, performed using the Gaussian 03W program (Gaussian, Inc., Pittsburgh, PA). The analyses were based on complete geometry minimization...

  8. Spent Nuclear Fuel (SNF) Project Multi Canister Overpack (MCO) Process Flow Diagram Mass Balance Calculations

    International Nuclear Information System (INIS)

    KLEM, M.J.

    2000-01-01

    The purpose of this calculation document is to develop the bases for the material balances of the Multi-Canister Overpack (MCO) Level 1 Process Flow Diagram (PFD). The attached mass balances support revision two of the PFD for the MCO and provide future reference

  9. Ion-mediated enhancement of xylem hydraulic conductivity in four Acer species: relationships with ecological and anatomical features.

    Science.gov (United States)

    Nardini, Andrea; Dimasi, Federica; Klepsch, Matthias; Jansen, Steven

    2012-12-01

    The 'ionic effect', i.e., changes in xylem hydraulic conductivity (k(xyl)) due to variation of the ionic sap composition in vessels, was studied in four Acer species growing in contrasting environments differing in water availability. Hydraulic measurements of the ionic effect were performed together with measurements on the sap electrical conductivity, leaf water potential and vessel anatomy. The low ionic effect recorded in Acer pseudoplatanus L. and Acer campestre L. (15.8 and 14.7%, respectively), which represented two species from shady and humid habitats, was associated with a low vessel grouping index, high sap electrical conductivity and least negative leaf water potential. Opposite traits were found for Acer monspessulanum L. and Acer platanoides L., which showed an ionic effect of 23.6 and 23.1%, respectively, and represent species adapted to higher irradiance and/or lower water availability. These findings from closely related species provide additional support that the ionic effect could function as a compensation mechanism for embolism-induced loss of k(xyl), either as a result of high evaporative demand or increased risk of hydraulic failure.

  10. ESELEM 4: a code for calculating fine neutron spectrum and multi-group cross sections in plate lattice

    International Nuclear Information System (INIS)

    Nakagawa, Masayuki; Katsuragi, Satoru; Narita, Hideo.

    1976-07-01

    The multi-group treatment has been used in the design study of fast reactors and analysis of experiments at fast critical assemblies. The accuracy of the multi-group cross sections therefore affects strongly the results of these analyses. The ESELEM 4 code has been developed to produce multi-group cross sections with an advanced method from the nuclear data libraries used in the JAERI Fast set. ESELEM 4 solves integral transport equation by the collision probability method in plate lattice geometry to obtain the fine neutron spectrum. A typical fine group mesh width is 0.008 in lethargy unit. The multi-group cross sections are calculated by weighting the point data with the fine structure neutron flux. Some devices are applied to reduce computation time and computer core storage required for the calculation. The slowing down sources are calculated with the use of a recurrence formula derived for elastic and inelastic scattering. The broad group treatment is adopted above 2 MeV for dealing with both light any heavy elements. Also the resonance cross sections of heavy elements are represented in a broad group structure, for which we use the values of the JAERI Fast set. The library data are prepared by the PRESM code from ENDF/A type nuclear data files. The cross section data can be compactly stored in the fast computer core memory for saving the core storage and data processing time. The programme uses the variable dimensions to increase its flexibility. The users' guide for ESELEM 4 and PRESM is also presented in this report. (auth.)

  11. Theory of electromagnetic fluctuations for magnetized multi-species plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Navarro, Roberto E., E-mail: roberto.navarro@ug.uchile.cl; Muñoz, Víctor [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Araneda, Jaime [Departamento de Física, Universidad de Concepción, Concepción 4070386 (Chile); Moya, Pablo S. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, Maryland 20771 (United States); Department of Physics, Catholic University of America, Washington, D. C. 20064 (United States); Viñas, Adolfo F. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, Maryland 20771 (United States); Valdivia, Juan A. [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro de Estudios Interdisciplinarios Básicos y Aplicados en Complejidad, CEIBA complejidad, Bogotá (Colombia)

    2014-09-15

    Analysis of electromagnetic fluctuations in plasma provides relevant information about the plasma state and its macroscopic properties. In particular, the solar wind persistently sustains a small but detectable level of magnetic fluctuation power even near thermal equilibrium. These fluctuations may be related to spontaneous electromagnetic fluctuations arising from the discreteness of charged particles. Here, we derive general expressions for the plasma fluctuations in a multi-species plasma following arbitrary distribution functions. This formalism, which generalizes and includes previous works on the subject, is then applied to the generation of electromagnetic fluctuations propagating along a background magnetic field in a plasma of two proton populations described by drifting bi-Maxwellians.

  12. 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.

  13. 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

  14. 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

  15. New type of bonding formed from an overlap between pi aromatic and pi C=O molecular orbitals stabilizes the coexistence in one molecule of the ionic and neutral meso-ionic forms of imidazopyridine.

    Science.gov (United States)

    Hoffmann, Marcin; Plutecka, Agnieszka; Rychlewska, Urszula; Kucybala, Zdzislaw; Paczkowski, Jerzy; Pyszka, Ilona

    2005-05-26

    New bis(imidazo)pyridine dye has been synthesized and tested as a potential photoinitaitor for free-radical polymerization induced with the visible emission of an argon ion laser. The X-ray analysis based on data collected at 170 and 130 K, as well as density functional theory (DFT) calculations, revealed the presence of two different forms of imidazopyridine rings within the same molecule. These two forms of the same moiety had not only different geometries but different electronic structures as well. One of the imidazopyridine rings was in the ionic form, while the other was in the meso-ionic form. DFT calculations provided an explanation for such an observed phenomena. The averaging of ionic and meso-ionic forms of imidazopyridine rings within the same molecule is hindered because of an attractive interaction between them. Analysis of electronic density revealed that, indeed, a new type of bonding is formed as the result of an overlap between pi aromatic and pi C=O molecular orbitals. This bonding, like the hydrogen bond, is primarily of electrostatic character, and its energy was estimated at 3.5 kcal/mol.

  16. Melting of KCl and pressure calibration from in situ ionic conductivity measurements in a multi-anvil apparatus

    Science.gov (United States)

    Li, J.; Dong, J.; Zhu, F.

    2017-12-01

    Melting plays an unparalleled role in planetary differentiation processes including the formation of metallic cores, basaltic crusts, and atmospheres. Knowledge of the melting behavior of Earth materials provides critical constraints for establishing the Earth's thermal structure, interpreting regional seismic anomalies, and understanding the nature of chemical heterogeneity. Measuring the melting points of compressed materials, however, have remained challenging mainly because melts are often mobile and reactive, and temperature and pressure gradients across millimeter or micron-sized samples introduce large uncertainties in melting detection. Here the melting curve of KCl was determined through in situ ionic conductivity measurements, using the multi-anvil apparatus at the University of Michigan. The method improves upon the symmetric configuration that was used recently for studying the melting behaviors of NaCl, Na2CO3, and CaCO3 (Li and Li 2015 American Mineralogist, Li et al. 2017 Earth and Planetary Science Letters). In the new configuration, the thermocouple and electrodes are placed together with the sample at the center of a cylindrical heater where the temperature is the highest along the axis, in order to minimize uncertainties in temperature measurements and increase the stability of the sample and electrodes. With 1% reproducibility in melting point determination at pressures up to 20 GPa, this method allows us to determine the sample pressure to oil load relationship at high temperatures during multiple heating and cooling cycles, on the basis of the well-known melting curves of ionic compounds. This approach enables more reliable pressure measurements than relying on a small number of fixed-point phase transitions. The new data on KCl bridge the gap between the piston-cylinder results up to 4 GPa (Pistorius 1965 J. of Physics and Chemistry of Solids) and several diamond-anvil cell data points above 20 GPa (Boehler et al. 1996 Physical Review). We

  17. Quantification of the impact of water as an impurity on standard physico-chemical properties of ionic liquids

    International Nuclear Information System (INIS)

    Andanson, J.-M.; Meng, X.; Traïkia, M.; Husson, P.

    2016-01-01

    Highlights: • Residual water has a negligible impact on density of hydrophobic ionic liquids. • The density of a dry sample can be calculated from the density of a wet ionic liquid. • The viscosity of a dry sample can be calculated from the one of a wet ionic liquid. • Water can be quantified by NMR spectroscopy even in dried hydrophobic ionic liquids. - Abstract: The objective of this work was to quantify the effect of the presence of water as impurity in ionic liquids. First, density and viscosity of five ionic liquids as well as their aqueous solutions were measured. For hydrophobic dried ionic liquids, traces of water (50 ppm) have measurable impact neither on the density nor on the viscosity values. In the concentration range studied (up to 5000 ppm), a linear evolution of the molar volume of the mixture with the mole fraction composition is observed. Practically, this allows to estimate the density of an neat ionic liquid provided (i) the water quantity and (ii) the density of the undried sample are known. This is particularly useful for hydrophilic ionic liquids that are difficult to dry. In the studied concentration range, a linear evolution of the relative viscosity was also depicted as a function of the mass fraction composition. It is thus possible to evaluate the viscosity of the pure ionic liquid knowing the water quantity and the viscosity of the undried sample. The comparison of the results obtained using two viscosimeters confirms that a Stabinger viscosimeter is appropriate to precisely measure ionic liquids viscosities. Second, NMR and IR spectroscopies were used to characterize the pure ionic liquids and their solutions with water. The sensitivity of IR spectroscopy does allow neither the quantification nor the detection of water below 1 mol%. With NMR spectroscopy, water can be quantified using either the intensity or the chemical shift of the water proton peak for mole fractions as low as 200 ppm. It is even possible to detect water in

  18. Refractive properties of imidazolium ionic liquids with alanine anion [C n mim][Ala] ( n = 2, 3, 4, 5, 6)

    Science.gov (United States)

    Zhou, Cai-bin; Li, Jing; Yi, Zhe; Ai, Hong-jun

    2017-10-01

    Imidazolium ionic liquids with alanine anion, [C n mim][Ala] ( n = 2, 3, 4, 5, 6), were prepared and characterized. The standard addition method was used to measure refractivity of the synthesized ionic liquids in order to eliminate the effect of water traces in the ionic liquids. The molar refraction and molecular polarizability were also calculated by Lorentz-Lorenz's method. Using liner extrapolation, the semiempirical estimation method for optical properties of other ionic liquids with amino acid anions was established.

  19. Utility of Multi-Gene Loci for Forensic Species Diagnosis of Blowflies

    Science.gov (United States)

    Zaidi, Farrah; Wei, Shu-jun; Shi, Min; Chen, Xue-xin

    2011-01-01

    Contemporary studies in forensic entomology exhaustively evaluate gene sequences because these constitute the fastest and most accurate method of species identification. For this purpose single gene segments, cytochrome oxidase subunit I (COI) in particular, are commonly used. However, the limitation of such sequences in identification, especially of closely related species and populations, demand a multi-gene approach. But this raises the question of which group of genes can best fulfill the identification task? In this context the utility of five gene segments was explored among blowfly species from two distinct geographic regions, China and Pakistan. COI, cytochrome b (CYTB), NADH dehydrogenase 5 (ND5), nuclear internal transcribed spacers (ITS1 and ITS2), were sequenced for eight blowfly species including Chrysomya megacephala F. (Diptera: Calliphoidae), Ch. pinguis Walker, Lucilia sericata Meigen L. porphyrina Walker, L. illustris Meigen Hemipyrellia ligurriens Wiedemann, Aldrichina grahami Aldrich, and the housefly, Musca domestica L. (Muscidae), from Hangzhou, China; while COI, CYTB, and ITS2 were sequenced for four species, i.e. Ch. megacephala, Ch. rufifacies, L. cuprina, and the flesh fly, Sarcophaga albiceps Meigen (Sarcophagidae), from Dera Ismail Khan Pakistan. The results demonstrate a universal utility of these gene segments in the molecular identification of flies of forensic importance. PMID:21864153

  20. Multi-phenology WorldView-2 imagery improves remote sensing of savannah tree species

    Science.gov (United States)

    Madonsela, Sabelo; Cho, Moses Azong; Mathieu, Renaud; Mutanga, Onisimo; Ramoelo, Abel; Kaszta, Żaneta; Kerchove, Ruben Van De; Wolff, Eléonore

    2017-06-01

    Biodiversity mapping in African savannah is important for monitoring changes and ensuring sustainable use of ecosystem resources. Biodiversity mapping can benefit from multi-spectral instruments such as WorldView-2 with very high spatial resolution and a spectral configuration encompassing important spectral regions not previously available for vegetation mapping. This study investigated i) the benefits of the eight-band WorldView-2 (WV-2) spectral configuration for discriminating tree species in Southern African savannah and ii) if multiple-images acquired at key points of the typical phenological development of savannahs (peak productivity, transition to senescence) improve on tree species classifications. We first assessed the discriminatory power of WV-2 bands using interspecies-Spectral Angle Mapper (SAM) via Band Add-On procedure and tested the spectral capability of WorldView-2 against simulated IKONOS for tree species classification. The results from interspecies-SAM procedure identified the yellow and red bands as the most statistically significant bands (p = 0.000251 and p = 0.000039 respectively) in the discriminatory power of WV-2 during the transition from wet to dry season (April). Using Random Forest classifier, the classification scenarios investigated showed that i) the 8-bands of the WV-2 sensor achieved higher classification accuracy for the April date (transition from wet to dry season, senescence) compared to the March date (peak productivity season) ii) the WV-2 spectral configuration systematically outperformed the IKONOS sensor spectral configuration and iii) the multi-temporal approach (March and April combined) improved the discrimination of tress species and produced the highest overall accuracy results at 80.4%. Consistent with the interspecies-SAM procedure, the yellow (605 nm) band also showed a statistically significant contribution in the improved classification accuracy from WV-2. These results highlight the mapping opportunities

  1. Ternary (liquid + liquid) equilibria of {bis(trifluoromethylsulfonyl)-amide based ionic liquids + butan-1-ol + water}

    International Nuclear Information System (INIS)

    Marciniak, Andrzej; Wlazło, Michał; Gawkowska, Joanna

    2016-01-01

    Highlights: • Ternary (liquid + liquid) equilibria for 3 ionic liquid + butanol + water systems. • The influence of ionic liquid structure on phase diagrams is discussed. • Influence of IL structure on S and β for butanol/water separation is discussed. - Abstract: Ternary (liquid + liquid) phase equilibria for 3 systems containing bis(trifluoromethylsulfonyl)-amide ionic liquids (1-buthyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)-amide, 1-(2-methoxyethyl)-1-methylpiperidinium bis(trifluoromethylsulfonyl)-amide, {1-(2-methoxyethyl)-1-methylpyrrolidinium bis(trifluorylsulfonyl)-amide) + butan-1-ol + water} have been determined at T = 298.15 K. The selectivity and solute distribution ratio were calculated for investigated systems and compared with literature data for other systems containing ionic liquids. In each system total solubility of butan-1-ol and low solubility of water in the ionic liquid is observed. The experimental results have been correlated using NRTL model. The influence of the structure of ionic liquid on phase equilibria, selectivity and solute distribution ratio is shortly discussed.

  2. Relationships between lattice energies of inorganic ionic solids

    Science.gov (United States)

    Kaya, Savaş

    2018-06-01

    Lattice energy, which is a measure of the stabilities of inorganic ionic solids, is the energy required to decompose a solid into its constituent independent gaseous ions. In the present work, the relationships between lattice energies of many diatomic and triatomic inorganic ionic solids are revealed and a simple rule that can be used for the prediction of the lattice energies of inorganic ionic solids is introduced. According to this rule, the lattice energy of an AB molecule can be predicted with the help of the lattice energies of AX, BY and XY molecules in agreement with the experimental data. This rule is valid for not only diatomic molecules but also triatomic molecules. The lattice energy equations proposed in this rule provides compatible results with previously published lattice energy equations by Jenkins, Kaya, Born-Lande, Born-Mayer, Kapustinskii and Reddy. For a large set of tested molecules, calculated percent standard deviation values considering experimental data and the results of the equations proposed in this work are in general between %1-2%.

  3. Extraction of plutonium(IV) by diglycolamide extractants in room temperature ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Prabhu, Dattaprasad R.; Raut, Dhaval R.; Murali, Mallekav S.; Mohapatra, Prasanta K. [Bhabha Atomic Research Centre, Mumbai (India). Radiochemistry Div.

    2017-06-01

    Extraction of Pu(IV) was investigated using solutions of two diglycolamide extractants viz., N,N,N{sup '},N{sup '}-tetra-n-octyldiglycolamide (TODGA) and its branched homolog, N,N,N{sup '},N{sup '}-tetra(2-ethylhexyl) diglycolamide (T2EHDGA), dissolved in two imidazolium based room temperature ionic liquids viz., 1-butyl-3-methylimidazolium bis(trifluoromethanesulphonyl) imide ([C{sub 4}mim][NTf{sub 2}]) and 1-octyl-3-methylimidazolium bis(trifluoromethanesulphonyl) imide ([C{sub 8}mim][NTf{sub 2}]) from aqueous nitric acid medium. The extraction kinetics was found to be extremely slow which is reported for the first time for analogous extraction systems and took as long as 30 h to attain equilibrium D{sub Pu} values. In general, TODGA based solvents showed better extraction of Pu(IV) than the T2EHDGA based solvents, one order of magnitude higher, and though both the ionic liquids ultimately yielded comparable D{sub Pu} values, attainment of equilibrium was slower with [C{sub 4}mim][NTf{sub 2}]. The extracted species conformed to 1:1 for TODGA in both the ionic liquids while a mixture of 1:1 and 1:2 species was observed for T2EHDGA at 1 M HNO{sub 3} which changed to 1:1 species at 4 M HNO{sub 3}. The extracted species is proposed to be (Pu(L){sub x}{sup 4+}){sub IL} (where, L is the extractant and x=1 or 2) at lower acidities suggesting a cation exchange mechanism which changes over to (Pu(NO{sub 3}){sub 4} .L){sub IL} at 4 M HNO{sub 3} conforming to a solvation mechanism for all the systems except for T2EHDGA-[C{sub 8}mim][NTf{sub 2}]. UV-VIS spectroscopic studies were carried out to throw light on the nature of the extracted species.

  4. Using multi-species occupancy models in structured decision making on managed lands

    Science.gov (United States)

    Sauer, John R.; Blank, Peter J.; Zipkin, Elise F.; Fallon, Jane E.; Fallon, Frederick W.

    2013-01-01

    Land managers must balance the needs of a variety of species when manipulating habitats. Structured decision making provides a systematic means of defining choices and choosing among alternative management options; implementation of a structured decision requires quantitative approaches to predicting consequences of management on the relevant species. Multi-species occupancy models provide a convenient framework for making structured decisions when the management objective is focused on a collection of species. These models use replicate survey data that are often collected on managed lands. Occupancy can be modeled for each species as a function of habitat and other environmental features, and Bayesian methods allow for estimation and prediction of collective responses of groups of species to alternative scenarios of habitat management. We provide an example of this approach using data from breeding bird surveys conducted in 2008 at the Patuxent Research Refuge in Laurel, Maryland, evaluating the effects of eliminating meadow and wetland habitats on scrub-successional and woodland-breeding bird species using summed total occupancy of species as an objective function. Removal of meadows and wetlands decreased value of an objective function based on scrub-successional species by 23.3% (95% CI: 20.3–26.5), but caused only a 2% (0.5, 3.5) increase in value of an objective function based on woodland species, documenting differential effects of elimination of meadows and wetlands on these groups of breeding birds. This approach provides a useful quantitative tool for managers interested in structured decision making.

  5. Theory of space-charge polarization for determining ionic constants of electrolytic solutions

    Science.gov (United States)

    Sawada, Atsushi

    2007-06-01

    A theoretical expression of the complex dielectric constant attributed to space-charge polarization has been derived under an electric field calculated using Poisson's equation considering the effects of bound charges on ions. The frequency dependence of the complex dielectric constant of chlorobenzene solutions doped with tetrabutylammonium tetraphenylborate (TBATPB) has been analyzed using the theoretical expression, and the impact of the bound charges on the complex dielectric constant has been clarified quantitatively in comparison with a theory that does not consider the effect of the bound charges. The Stokes radius of TBA +(=TPB-) determined by the present theory shows a good agreement with that determined by conductometry in the past; hence, the present theory should be applicable to the direct determination of the mobility of ion species in an electrolytic solution without the need to measure ionic limiting equivalent conductance and transport number.

  6. Calculating Production Rate of each Branch of a Multilateral Well Using Multi-Segment Well Model: Field Example

    Directory of Open Access Journals (Sweden)

    Mohammed S. Al-Jawad

    2017-11-01

    Full Text Available Multilateral wells require a sophisticated type of well model to be applied in reservoir simulators to represent them. The model must be able to determine the flow rate of each fluid and the pressure throughout the well. The production rate calculations are very important because they give an indication about some main issues associated with multi-lateral wells such as one branch may produce water or gas before others, no production rate from one branch, and selecting the best location of a new branch for development process easily. This paper states the way to calculate production rate of each branch of a multilateral well-using multi-segment well model. The pressure behaviour of each branch is simulated dependent on knowing its production rate. This model has divided a multi-lateral well into an arbitrary number of segments depending on the required degree of accuracy and run time of the simulator. The model implemented on a field example (multi-lateral well HF-65ML in Halfaya Oil Field/Mishrif formation. The production rate and pressure behaviour of each branch are simulated during the producing interval of the multilateral well. The conclusion is that production rate of the main branch is slightly larger than a lateral branch.

  7. A multi species evaluation of the radiation dosimetry of [11C]erlotinib, the radiolabeled analog of a clinically utilized tyrosine kinase inhibitor

    International Nuclear Information System (INIS)

    Petrulli, J. Ryan; Hansen, Søren B.; Abourbeh, Galith; Yaqub, Maqsood; Bahce, Idris; Holden, Daniel; Huang, Yiyun; Nabulsi, Nabeel B.; Contessa, Joseph N.; Mishani, Eyal; Lammertsma, Adriaan A.; Morris, Evan D.

    2017-01-01

    Introduction: Erlotinib is a tyrosine kinase inhibitor prescribed for non-small cell lung cancer (NSCLC) patients bearing epidermal growth factor receptor mutations in the kinase domain. The objectives of this study were to (1) establish a human dosimetry profile of [ 11 C]erlotinib and (2) assess the consistency of calculated equivalent dose across species using the same dosimetry model. Methods: Subjects examined in this multi-species study included: a stage IIIa NSCLC patient, 3 rhesus macaque monkeys, a landrace pig, and 4 athymic nude-Fox1nu mice. [ 11 C]erlotinib PET data of the whole body were acquired dynamically for up to 120 min. Regions of interest (ROIs) were manually drawn to extract PET time activity curves (TACs) from identifiable organs. TACs were used to calculate time-integrated activity coefficients (residence times) in each ROI, which were then used to calculate the equivalent dose in OLINDA. Subject data were used to predict the equivalent dose to the organs of a 73.7 kg human male. Results: In three of four species, the liver was identified as the organ receiving the highest equivalent dose (critical organ). The mean equivalent doses per unit of injected activity to the liver based on human, monkey, and mouse data were 29.4 μSv/MBq, 17.4 ± 6.0 μSv/MBq, and 5.27 ± 0.25 μSv/MBq, respectively. The critical organ based on the pig data was the gallbladder wall (20.4 μSv/MBq) but the liver received a nearly identical equivalent dose (19.5 μSv/MBq). Conclusions: (1) When designing PET studies using [ 11 C]erlotinib, the liver should be considered the critical organ. (2) In organs receiving the greatest equivalent dose, mouse data underestimated the dose in comparison to larger species. However, the effective dose of [ 11 C]erlotinib to the whole body of a 73.7 kg man was predicted with good consistency based on mice (3.14 ± 0.05 μSv/MBq) or the larger species (3.46 ± 0.25 μSv/MBq).

  8. 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.

  9. 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.

  10. 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.

  11. Contribution to the characterization of room temperature ionic liquids under ionizing irradiation

    International Nuclear Information System (INIS)

    Le Rouzo, G.; Lamouroux, Ch.; Moutiers, G.

    2010-01-01

    Room-Temperature Ionic Liquids are potentially interesting for nuclear fuel treatment. Within this framework, ionic liquids stability towards ionizing radiations (α, β or γ) is determining their potential application. The aim of this work is to assess a better understanding of ionic liquids behaviour under radiolysis. Ionic liquids chosen in these studies are constituted with BuMeIm + (or Bu 3 MeN + ) cation associated with various anions: Tf 2 N - , TfO - , PF 6 - and BF 4 - . Moreover, development of suitable chemical analysis tools crucial for characterization of these compounds has been realized. Ionic liquids stability has been mainly studied under γ irradiation, but also under electron beam or heavy particles irradiations. Ionic liquids degradation under radiolysis has been determined with two complementary approaches. The first one aims at understanding radio-induced degradation mechanisms with radical species analysis by Electron Paramagnetic Resonance spectroscopy (EPR). The second one aims at characterizing stable radiolysis products formed in liquid and gaseous phases. Studies were conducted with several analytical techniques: Electro Spray Ionisation Mass Spectrometry (ESI-MS), High Pressure Liquid Chromatography (HPLC, HPLC/UV-VIS, HPLC/ESI-MS), Gas Analysis Mass Spectrometry (Gas MS) and Gas Chromatography hyphenated with Mass Spectrometry (GC/MS). Firstly, the ionic liquid [Bu 3 MeIm][Tf 2 N] has been studied under γ irradiation. Radiolytic stability has been quantitatively assessed for high doses of radiations and a proposal of degradation scheme has been proposed on the basis of radio-induced radicals and radiolysis products analysis. Those data have been compared to those obtained for the γ radiolysis of the ionic liquid [Bu 3 MeN][Tf 2 N], enabling to assess cation influence on ionic liquids radiolysis. Secondly, degradation under γ irradiation of ionic liquids [BuMeIm][X] (X - Tf 2 N - , TfO - , PF 6 - , BF 4 - ) has been quantitatively

  12. IONIC LIQUIDS: RADIATION CHEMISTRY, SOLVATION DYNAMICS AND REACTIVITY PATTERNS

    International Nuclear Information System (INIS)

    WISHART, J.F.

    2007-01-01

    's Laser-Electron Accelerator Facility (LEAF) are used to identify reactive species in ionic liquids and measure their solvation and reaction rates. We and our collaborators (R. Engel (Queens College, CUNY) and S. Lall-Ramnarine, (Queensborough CC, CUNY)) develop and characterize new ionic liquids specifically designed for our radiolysis and solvation dynamics studies. IL solvation and rotational dynamics are measured by TCSPC and fluorescence upconversion measurements in the laboratory of E. W. Castner at Rutgers Univ. Investigations of radical species in irradiated ILs are carried out at ANL by I. Shkrob and S. Chemerisov using EPR spectroscopy. Diffusion rates are obtained by PGSE NMR in S. Greenbaum's lab at Hunter College, CUNY and S. Chung's lab at William Patterson U. Professor Mark Kobrak of CUNY Brooklyn College performs molecular dynamics simulations of solvation processes. A collaboration with M. Dietz and coworkers at ANL is centered around the properties and radiolytic behavior of ionic liquids for nuclear separations. Collaborations with C. Reed (UC Riverside), D. Gabel (U. Bremen) and J. Davis (U. South Alabama) are aimed at characterizing the radiolytic and other properties of borated ionic liquids, which could be used to make fissile material separations processes inherently safe from criticality accidents

  13. 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.

  14. Impact of the solution ionic strength on strontium diffusion through the Callovo-Oxfordian clayrocks: An experimental and modeling study

    International Nuclear Information System (INIS)

    Savoye, S.; Beaucaire, C.; Grenut, B.; Fayette, A.

    2015-01-01

    Highlights: • HTO and 85 Sr diffusion is studied in clayrocks under increasing ionic strengths. • Sr diffusive flux is 5 times higher than HTO under standard porewater ionic strength. • Sr diffusive flux is reduced when the porewater ionic strength increases. • The Sr diffusive evolution is qualitatively reproduced by a surface diffusion model. - Abstract: Diffusion of cations in clayrocks is widely investigated, because deep clay-rich formations are currently considered as one of the potential host rocks for radioactive waste repositories. However, several authors have already reported that sorbing cations seem to diffuse at rates larger than those predicted by a simple pore diffusion model from their sorption coefficients and from the diffusive flux of non-sorbing water tracers. This process has been attributed to the migration of cations within the electrical double layer, next to the mineral surfaces, called the surface diffusion phenomenon. The aim of this work was to verify whether this “enhanced” cation diffusion compared to neutral species was observed for strontium and, if so, to what extent this effect might vary with the salinity of the synthetic solutions. These questions were addressed by performing batch sorption, through-diffusion and out-diffusion experiments on rock samples from the Callovo-Oxfordian claystone formation (France). The results showed that there was a good agreement of the distribution ratios (R D ) determined on crushed and intact rocks by batch and through-diffusion methods with a R D decrease related to the increase of the sodium concentration, a sorption competitor. Such a trend was also well reproduced by means of a geochemical modeling based on the multi-site ion exchange (MSIE) theory. Moreover, the “enhanced” diffusion for strontium was clearly observed in this study: the Sr diffusive flux was almost five times higher than that for HTO in the cell with the lowest ionic strength, and diminished to less than 1

  15. Investigating the solvent and temperature effects on the cyclohexadienyl radical in an ionic liquid

    International Nuclear Information System (INIS)

    Taylor, Becky; Cormier, P.J.; Lauzon, J.M.; Ghandi, Khashayar

    2009-01-01

    The cyclohexadienyl radical was studied in a novel green solvent; tetradecyl (trihexyl) phosphonium chloride ionic liquid (IL 101). Both the solvent effects and how the hyperfine coupling changes with respect to temperature have been examined and compared to literature. This was done through experimental muon techniques at the TRIUMF National Laboratory in Canada as well as through ab initio calculations. The ionic liquid solvent effects were found to be consistent with other solvents, when assuming ionic liquids to be a combination of ion pairs. In ionic liquid the hyperfine coupling constants of the proton and reduced muon decreased linearly with increasing temperature. The analysis showed that the majority of this relationship is due to a vibrational effect, although the solvent density plays a role too. The temperature effect on the entropy of the system was determined to be negligible. The temperature coefficient of the reduced muon hyperfine coupling was larger than that of the proton in IL 101 due to the effects of nearby ionic liquid molecules.

  16. Investigating the solvent and temperature effects on the cyclohexadienyl radical in an ionic liquid

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Becky; Cormier, P.J.; Lauzon, J.M. [Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G3 (Canada); Ghandi, Khashayar, E-mail: kghandi@mta.c [Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G3 (Canada)

    2009-04-15

    The cyclohexadienyl radical was studied in a novel green solvent; tetradecyl (trihexyl) phosphonium chloride ionic liquid (IL 101). Both the solvent effects and how the hyperfine coupling changes with respect to temperature have been examined and compared to literature. This was done through experimental muon techniques at the TRIUMF National Laboratory in Canada as well as through ab initio calculations. The ionic liquid solvent effects were found to be consistent with other solvents, when assuming ionic liquids to be a combination of ion pairs. In ionic liquid the hyperfine coupling constants of the proton and reduced muon decreased linearly with increasing temperature. The analysis showed that the majority of this relationship is due to a vibrational effect, although the solvent density plays a role too. The temperature effect on the entropy of the system was determined to be negligible. The temperature coefficient of the reduced muon hyperfine coupling was larger than that of the proton in IL 101 due to the effects of nearby ionic liquid molecules.

  17. 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.

  18. Gas exchange, phisiological indexes and ionic accumulation in Annona emarginata (Schltdl. H. Rainer seedlings in nutrients solution

    Directory of Open Access Journals (Sweden)

    Daniel Baron

    2013-06-01

    Full Text Available "Araticum-de-terra-fria" (Annona emarginata (Schltdl. H. Rainer has been consider a good alternative in rootstock production for the main commercial Annonaceae species. Although this species develops in different soil and climate conditions, there is no understanding by the physiological responses of this species at different nutritional levels. Thus, the objective of this study was to evaluate the influence of different ionic strengths on development of vegetative species known as "Araticum-de-terra-fria". It was evaluated in seedlings grown in different ionic strengths (25% I, 50% I, 75% I and 100% I of the complete nutrient solution Hoagland and Arnon (1950 nº 2, for 140 days, the following characteristics: Gas Exchange (CO2 assimilation rate, stomatal conductance, internal CO2 concentration, transpiration rate, water use efficiency, Rubisco carboxylation efficiency; Vegetative growth characteristics (diameter, leaf number, dry matter; Physiological Indexes (leaf area ratio, specific leaf area, relative growth rate, net assimilation rate, leaf weight ratio and Ionic Accumulation (nutrients leaf analysis. Seedlings grown under 50% I showed the highest values of Leaf CO2 assimilation rate, water use efficiency, carboxylation efficiency, growth, relative growth rate, net assimilation rate and ionic accumulation in the total dry matter. So it is concluded that "Araticum-de-terra-fria" seedlings grown under intermediate nutrient concentrations of complete nutrient solution Hoagland and Arnon (1950 nº 2, explored more adequately their physiological potential that justify their adaptation in different nutritional conditions and allow reducing the amount of mineral nutrition of seedlings production.

  19. Self-consistent field theory of polymer-ionic molecule complexation.

    Science.gov (United States)

    Nakamura, Issei; Shi, An-Chang

    2010-05-21

    A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained.

  20. Experiment and model for the surface tension of amine–ionic liquids aqueous solutions

    International Nuclear Information System (INIS)

    Zhang, Pan; Du, LeiXia; Fu, Dong

    2014-01-01

    Highlights: • The surface tensions of MEA/DEA–ionic liquids aqueous solutions were measured. • The experiments were modeled satisfactorily by using a thermodynamic equation. • The temperature dependence of the surface tension was illustrated. • The effects of the mass fractions of MEA/DEA and ionic liquids were demonstrated. - Abstract: The surface tension (γ) of 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF 4 ])–monoethanolamine (MEA), 1-butyl-3-methylimidazolium bromide ([Bmim][Br])–MEA, [Bmim][BF 4 ]–diethanolamine (DEA) and [Bmim][Br]–DEA aqueous solutions was measured by using the BZY-1 surface tension meter. The temperature ranged from (293.2 to 323.2) K. The mass fraction of amines and ionic liquids (ILS) respectively ranged from 0.15 to 0.30 and 0.05 to 0.10. A thermodynamic equation was proposed to model the surface tension of amines–ILS aqueous solutions and the calculated results agreed well with the experiments. The effects of temperature, mass fraction of amines and ILS on the surface tension were demonstrated on the basis of experiments and calculations

  1. The adaptive value of habitat preferences from a multi-scale spatial perspective: insights from marsh-nesting avian species

    Directory of Open Access Journals (Sweden)

    Jan Jedlikowski

    2017-03-01

    Full Text Available Background Habitat selection and its adaptive outcomes are crucial features for animal life-history strategies. Nevertheless, congruence between habitat preferences and breeding success has been rarely demonstrated, which may result from the single-scale evaluation of animal choices. As habitat selection is a complex multi-scale process in many groups of animal species, investigating adaptiveness of habitat selection in a multi-scale framework is crucial. In this study, we explore whether habitat preferences acting at different spatial scales enhance the fitness of bird species, and check the appropriateness of single vs. multi-scale models. We expected that variables found to be more important for habitat selection at individual scale(s, would coherently play a major role in affecting nest survival at the same scale(s. Methods We considered habitat preferences of two Rallidae species, little crake (Zapornia parva and water rail (Rallus aquaticus, at three spatial scales (landscape, territory, and nest-site and related them to nest survival. Single-scale versus multi-scale models (GLS and glmmPQL were compared to check which model better described adaptiveness of habitat preferences. Consistency between the effect of variables on habitat selection and on nest survival was checked to investigate their adaptive value. Results In both species, multi-scale models for nest survival were more supported than single-scale ones. In little crake, the multi-scale model indicated vegetation density and water depth at the territory scale, as well as vegetation height at nest-site scale, as the most important variables. The first two variables were among the most important for nest survival and habitat selection, and the coherent effects suggested the adaptive value of habitat preferences. In water rail, the multi-scale model of nest survival showed vegetation density at territory scale and extent of emergent vegetation within landscape scale as the most

  2. Origin of Colossal Ionic Conductivity in Oxide Multilayers: Interface Induced Sublattice Disorder

    International Nuclear Information System (INIS)

    Pennycook, Timothy J.; Pantelides, Sokrates T.; Beck, Matthew J.; Varga, Kalman; Varela, Maria; Pennycook, Stephen J.

    2010-01-01

    Oxide ionic conductors typically operate at high temperatures, which limits their usefulness. Colossal room-temperature ionic conductivity was recently discovered in multilayers of yttria-stabilized zirconia (YSZ) and SrTiO 3 . Here we report density-functional calculations that trace the origin of the effect to a combination of lattice-mismatch strain and O-sublattice incompatibility. Strain alone in bulk YSZ enhances O mobility at high temperatures by inducing extreme O disorder. In multilayer structures, O-sublattice incompatibility causes the same extreme disorder at room temperature.

  3. Predictive model for the heat capacity of ionic liquids using the mass connectivity index

    International Nuclear Information System (INIS)

    Valderrama, Jose O.; Martinez, Gwendolyn; Rojas, Roberto E.

    2011-01-01

    A simple and accurate model to predict the heat capacity of ionic liquids is presented. The proposed model considers variables readily available for ionic liquids and that have important effect on heat capacity, according to the literature information. Additionally a recently defined structural parameter known as mass connectivity index is incorporated into the model. A set of 602 heat capacity data for 146 ionic liquids have been used in the study. The results were compared with experimental data and with values reported by other available estimation methods. Results show that the new simple correlation gives low deviations and can be used with confidence in thermodynamic and engineering calculations.

  4. Viscometric studies of interactions between ionic liquid 1-octyl-3-methyl-imidazolium bromide and polyvinyl pyrrolidone in aqueous solutions

    International Nuclear Information System (INIS)

    Mehrdad, Abbas; Shekaari, Hemayat; Niknam, Zahra

    2014-01-01

    Highlights: • Viscosities of PVP in aqueous solution of IL are measured. • The flow activation energies are calculated. • The flow activation energies are correlated in terms of polymer concentration. • Intrinsic viscosity of PVP is decreased by increasing temperature. - Abstract: Ionic liquids are investigated as solvents for polymerization processes, as plasticizers of various kinds of polymers and as components of the polymeric matrixes. In this research, viscosity of polyvinyl pyrrolidone in aqueous solution of ionic liquid, 1-octyl-3-methyl imidazolium bromide are measured at various temperatures. The flow activation energies are calculated and correlated in terms of polymer concentration. From sign of the initial slope of the activation energy versus polymer concentration at zero concentration, it is concluded that thermodynamic quality of ionic liquid aqueous solutions are reduced by increasing temperature. The value of the intrinsic viscosity of polyvinyl pyrrolidone was determined using Huggins equation and thermodynamic parameters of this polymer were calculated on the basis of intrinsic viscosity. Also the effect of ionic liquid, 1-octyl-3-methyl imidazolium bromide on the thermodynamic parameters of dilute aqueous polyvinyl pyrrolidone solutions, such as (polymer + solvent) interaction parameter, theta temperature, the heat of dilution parameter and the entropy of dilution parameter was investigated. Results suggest that the thermodynamic quality of water was increased slightly by the addition of ionic liquid in aqueous solution of polyvinyl pyrrolidone

  5. Ionic Strength Differentially Affects the Bioavailability of Neutral and Negatively Charged Inorganic Hg Complexes.

    Science.gov (United States)

    Stenzler, Benjamin; Hinz, Aaron; Ruuskanen, Matti; Poulain, Alexandre J

    2017-09-05

    Mercury (Hg) bioavailability to bacteria in marine systems is the first step toward its bioamplification in food webs. These systems exhibit high salinity and ionic strength that will both alter Hg speciation and properties of the bacteria cell walls. The role of Hg speciation on Hg bioavailability in marine systems has not been teased apart from that of ionic strength on cell wall properties, however. We developed and optimized a whole-cell Hg bioreporter capable of functioning under aerobic and anaerobic conditions and exhibiting no physiological limitations of signal production to changes in ionic strength. We show that ionic strength controls the bioavailability of Hg species, regardless of their charge, possibly by altering properties of the bacterial cell wall. The unexpected anaerobic bioavailability of negatively charged halocomplexes may help explain Hg methylation in marine systems such as the oxygen-deficient zone in the oceanic water column, sea ice or polar snow.

  6. Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal.

    Science.gov (United States)

    McDaniel, Jesse G; Yethiraj, Arun

    2018-01-11

    Highly ionic environments can mediate unusual chemical reactions that would otherwise be considered impossible based on chemical intuition. For example, the formation of a chemical bond between two iodide anions to form a divalent polyiodide anion is seemingly prohibited due to Coulombic repulsion. Using ab initio molecular dynamics simulations, we show that in the 1-ethyl-3-methylimidazolium (EMIM)/I 3 ionic crystal, the reactive formation of divalent and even trivalent polyiodide anions occurs with extremely small energetic barriers, due to the electrostatic field of the ionic lattice. A practical consequence of this anomalous reactivity is that iodide anions are efficiently transported within the crystal through a "Grotthuss-exchange" mechanism involving bond-breaking and forming events. We characterize two distinct transport pathways, involving both I 4 2- and I 7 3- intermediates, with fast transport of iodide resulting from the release of an I - anion on the opposite side of the intermediate species from the initial bond formation. The ordered cation arrangement in the crystal provides the necessary electrostatic screening for close approach of anions, suggesting a new counterintuitive approach to obtain high ionic conductivity. This new design principle could be used to develop better solid-state electrolytes for batteries, fuel cells, and supercapacitors.

  7. On the ionic equilibrium between complexes in molten fluoroaluminates

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Tankeshwar, K.; Tosi, M.P.

    1991-02-01

    We discuss theoretically (i) the effect of the alkali cation species on the ionic equilibrium between (AlF 6 ) 3- and (AlF 4 ) - complexes in molten alkali fluoroaluminates, and (ii) the possible presence of (AlF 5 ) 2 - complexes in molten cryolite, in relation to very recent Raman scattering experiments by Gilbert and Materne. (author). 7 refs, 2 tabs

  8. (Liquid + liquid) equilibria of perfluorocarbons with fluorinated ionic liquids

    International Nuclear Information System (INIS)

    Martinho, S.; Araújo, J.M.M.; Rebelo, L.P.N.; Pereiro, A.B.; Marrucho, I.M.

    2013-01-01

    Highlights: • (Liquid + liquid) equilibria perfluorocarbons and fluorinated ionic liquids. • Non-Random Two Liquid model was successfully applied. • Thermodynamic functions that describe the solvation process were calculated. -- Abstract: In order to evaluate the feasibility of partially replace perfluorocarbons (PFCs) with fluorinated ionic liquids (FILs) in PFCs-in-water emulsions, usually used for biomedical purposes, herein the (liquid + liquid) phase equilibria of FILs containing fluorinated chains longer than four carbons with PFCs were carried out in a wide range of temperatures. With this goal in mind, two PFCs (perfluorooctane and perfluorodecalin) were selected and the (liquid + liquid) equilibria of the binary mixtures of these PFCs and FILs were studied at atmospheric pressure in a temperature range from T (293.15 to 343.15) K. For these studies, FILs containing ammonium, pyridinium and imidazolium cations and different anions with fluorocarbon alkyl chains between 4 and 8 were included. Additionally, Non-Random Two Liquid (NRTL) thermodynamic model was successfully applied to correlate the behaviour of the PFCs + FILs binary mixtures. Moreover, thermodynamic functions that describe the solvation process were calculated from the experimental data

  9. Catalytic Conversion of Biomass to Fuels and Chemicals Using Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Wei; Zheng, Richard; Brown, Heather; Li, Joanne; Holladay, John; Cooper, Alan; Rao, Tony

    2012-04-13

    This project provides critical innovations and fundamental understandings that enable development of an economically-viable process for catalytic conversion of biomass (sugar) to 5-hydroxymethylfurfural (HMF). A low-cost ionic liquid (Cyphos 106) is discovered for fast conversion of fructose into HMF under moderate reaction conditions without any catalyst. HMF yield from fructose is almost 100% on the carbon molar basis. Adsorbent materials and adsorption process are invented and demonstrated for separation of 99% pure HMF product and recovery of the ionic liquid from the reaction mixtures. The adsorbent material appears very stable in repeated adsorption/regeneration cycles. Novel membrane-coated adsorbent particles are made and demonstrated to achieve excellent adsorption separation performances at low pressure drops. This is very important for a practical adsorption process because ionic liquids are known of high viscosity. Nearly 100% conversion (or dissolution) of cellulose in the catalytic ionic liquid into small molecules was observed. It is promising to produce HMF, sugars and other fermentable species directly from cellulose feedstock. However, several gaps were identified and could not be resolved in this project. Reaction and separation tests at larger scales are needed to minimize impacts of incidental errors on the mass balance and to show 99.9% ionic liquid recovery. The cellulose reaction tests were troubled with poor reproducibility. Further studies on cellulose conversion in ionic liquids under better controlled conditions are necessary to delineate reaction products, dissolution kinetics, effects of mass and heat transfer in the reactor on conversion, and separation of final reaction mixtures.

  10. Development and validation of a multi-locus DNA metabarcoding method to identify endangered species in complex samples.

    Science.gov (United States)

    Arulandhu, Alfred J; Staats, Martijn; Hagelaar, Rico; Voorhuijzen, Marleen M; Prins, Theo W; Scholtens, Ingrid; Costessi, Adalberto; Duijsings, Danny; Rechenmann, François; Gaspar, Frédéric B; Barreto Crespo, Maria Teresa; Holst-Jensen, Arne; Birck, Matthew; Burns, Malcolm; Haynes, Edward; Hochegger, Rupert; Klingl, Alexander; Lundberg, Lisa; Natale, Chiara; Niekamp, Hauke; Perri, Elena; Barbante, Alessandra; Rosec, Jean-Philippe; Seyfarth, Ralf; Sovová, Tereza; Van Moorleghem, Christoff; van Ruth, Saskia; Peelen, Tamara; Kok, Esther

    2017-10-01

    DNA metabarcoding provides great potential for species identification in complex samples such as food supplements and traditional medicines. Such a method would aid Convention on International Trade in Endangered Species of Wild Fauna and Flora (CITES) enforcement officers to combat wildlife crime by preventing illegal trade of endangered plant and animal species. The objective of this research was to develop a multi-locus DNA metabarcoding method for forensic wildlife species identification and to evaluate the applicability and reproducibility of this approach across different laboratories. A DNA metabarcoding method was developed that makes use of 12 DNA barcode markers that have demonstrated universal applicability across a wide range of plant and animal taxa and that facilitate the identification of species in samples containing degraded DNA. The DNA metabarcoding method was developed based on Illumina MiSeq amplicon sequencing of well-defined experimental mixtures, for which a bioinformatics pipeline with user-friendly web-interface was developed. The performance of the DNA metabarcoding method was assessed in an international validation trial by 16 laboratories, in which the method was found to be highly reproducible and sensitive enough to identify species present in a mixture at 1% dry weight content. The advanced multi-locus DNA metabarcoding method assessed in this study provides reliable and detailed data on the composition of complex food products, including information on the presence of CITES-listed species. The method can provide improved resolution for species identification, while verifying species with multiple DNA barcodes contributes to an enhanced quality assurance. © The Authors 2017. Published by Oxford University Press.

  11. New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)

    2018-03-09

    A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

  12. 76 FR 80385 - Draft Environmental Impact Statement and Proposed Maricopa Sun Solar Complex Multi-Species...

    Science.gov (United States)

    2011-12-23

    .... Operation related activities could include solar panel maintenance, on-site parking, operation of solar...-FXES11120800000F2-123] Draft Environmental Impact Statement and Proposed Maricopa Sun Solar Complex Multi-Species... National Environmental Policy Act for the proposed Maricopa Sun Solar Complex Habitat Conservation Plan...

  13. 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

  14. Intermediate temperature ionic conductivity of Sm1.92Ca0.08Ti2O7–δ pyrochlore

    DEFF Research Database (Denmark)

    Eurenius, Karinh E. J.; Bentzer, Henrik Karnøe; Bonanos, Nikolaos

    2011-01-01

    (500–300 °C). The impedance measurements revealed the conductivity to be mainly ionic under all conditions, with the highest total conductivity measured being 0.045 S/m under wet oxygen at 500 °C. Both bulk and grain boundary conductivity was predominantly ionic, but electronic conductivity appeared...... to play a slightly larger part in the grain boundaries. EMF data confirmed the conductivity to be mainly ionic, with oxide ions being the major conducting species at 500 °C and protons becoming increasingly important below this temperature....

  15. 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

  16. Improved SVR Model for Multi-Layer Buildup Factor Calculation

    International Nuclear Information System (INIS)

    Trontl, K.; Pevec, D.; Smuc, T.

    2006-01-01

    The accuracy of point kernel method applied in gamma ray dose rate calculations in shielding design and radiation safety analysis is limited by the accuracy of buildup factors used in calculations. Although buildup factors for single-layer shields are well defined and understood, buildup factors for stratified shields represent a complex physical problem that is hard to express in mathematical terms. The traditional approach for expressing buildup factors of multi-layer shields is through semi-empirical formulas obtained by fitting the results of transport theory or Monte Carlo calculations. Such an approach requires an ad-hoc definition of the fitting function and often results with numerous and usually inadequately explained and defined correction factors added to the final empirical formula. Even more, finally obtained formulas are generally limited to a small number of predefined combinations of materials within relatively small range of gamma ray energies and shield thicknesses. Recently, a new approach has been suggested by the authors involving one of machine learning techniques called Support Vector Machines, i.e., Support Vector Regression (SVR). Preliminary investigations performed for double-layer shields revealed great potential of the method, but also pointed out some drawbacks of the developed model, mostly related to the selection of one of the parameters describing the problem (material atomic number), and the method in which the model was designed to evolve during the learning process. It is the aim of this paper to introduce a new parameter (single material buildup factor) that is to replace the existing material atomic number as an input parameter. The comparison of two models generated by different input parameters has been performed. The second goal is to improve the evolution process of learning, i.e., the experimental computational procedure that provides a framework for automated construction of complex regression models of predefined

  17. Prospect of Milicia excelsa (Welw. C. Berg for Multi-Tree Species Agroforestry

    Directory of Open Access Journals (Sweden)

    Alfred Ossai Onefeli

    2015-11-01

    Full Text Available Background and Purpose: The population of most of our economically indigenous tree species in Nigeria is declining. Human activities and agricultural practices have been the ultimate contributors to this decrease. In order to ameliorate the conflict between agriculture and forestry, agroforestry was introduced. However, most of the practiced agroforestry is based on single tree species. Agroforestry practiced using single tree species have been reported to be ecologically staggered and therefore it is pertinent that phytosociology of trees with agroforestry potential is studied in order to improve the sustainability of human livelihood. Materials and Methods: This study was carried out in the University of Ibadan’s campus forest. The data were collected on Milicia excelsa (Welw. C. Berg by enumerating the tree species and also by identifying and enumerating the tree species associated with the subject tree (Milicia excelsa. Statistical analysis was done using percentages, Chi-square and charts. Results: A total of 49 individual Milicia excelsa were encountered in the study area. The results show 31 woody tree species associated with Milicia excelsa. Of all the associates Azadirachta indica A.Juss. happened to be the best one, having an average distance of 5.4 m to the subject tree. The sex ratio of Milicia excelsa was discovered to be approximately 1:1. Conclusions: Based on the obtained results of this research it may be concluded that Milicia excelsa has the prospect of being used in agroforestry in multi-tree species systems.

  18. Multi-species spawning synchrony within scleractinian coral assemblages in the Red Sea

    KAUST Repository

    Bouwmeester, Jessica; Baird, Andrew Hamilton; Chen, C. J.; Guest, James R.; Vicentuan, Kareen C.; Berumen, Michael L.

    2014-01-01

    Early work on coral reproduction in the far northern Red Sea suggested that the spawning times of ecologically abundant species did not overlap, unlike on the Great Barrier Reef where many species spawn with high synchrony. In contrast, recent work in the northern and central Red Sea indicates a high degree of synchrony in the reproductive condition of Acropora species: over 90 % of species sampled in April/May contain mature gametes. However, it has yet to be determined when most Acropora release their gametes. In addition, there is a lack of data for other ecologically important scleractinian species such as merulinids and poritids. Here, we document the date and time of spawning for 51 species in the central Red Sea over three consecutive years, and the month of spawning for an additional 17 species inferred from the presence of mature gametes. Spawning occurs on nights around the full moon, the spawning season lasts at least 4 months from April until July, and observations are consistent with the few other records from the Red Sea. The number of Acropora species spawning was highest in April with 13 species spawning two nights before the full moon in 2011, 13 species spawning on the night of the full moon in 2012, and eight species spawning four nights after the full moon in 2013. The total number of species spawning was high in April, May, and June and involved 15–19 species per month in 2012. Only four species spawned in July 2012. Few regions worldwide have been similarly sampled and include the Philippines, Okinawa in Japan, and Palau, where spawning patterns are very similar to those in the central Red Sea and where corals spawn on nights around the full moon over a period of 3–4 months. In particular, in all four locations, Acropora are among the first species to spawn. Our results add to a growing body of evidence indicating that multi-species spawning synchrony is a feature of all speciose coral assemblages.

  19. Multi-species spawning synchrony within scleractinian coral assemblages in the Red Sea

    KAUST Repository

    Bouwmeester, Jessica

    2014-09-21

    Early work on coral reproduction in the far northern Red Sea suggested that the spawning times of ecologically abundant species did not overlap, unlike on the Great Barrier Reef where many species spawn with high synchrony. In contrast, recent work in the northern and central Red Sea indicates a high degree of synchrony in the reproductive condition of Acropora species: over 90 % of species sampled in April/May contain mature gametes. However, it has yet to be determined when most Acropora release their gametes. In addition, there is a lack of data for other ecologically important scleractinian species such as merulinids and poritids. Here, we document the date and time of spawning for 51 species in the central Red Sea over three consecutive years, and the month of spawning for an additional 17 species inferred from the presence of mature gametes. Spawning occurs on nights around the full moon, the spawning season lasts at least 4 months from April until July, and observations are consistent with the few other records from the Red Sea. The number of Acropora species spawning was highest in April with 13 species spawning two nights before the full moon in 2011, 13 species spawning on the night of the full moon in 2012, and eight species spawning four nights after the full moon in 2013. The total number of species spawning was high in April, May, and June and involved 15–19 species per month in 2012. Only four species spawned in July 2012. Few regions worldwide have been similarly sampled and include the Philippines, Okinawa in Japan, and Palau, where spawning patterns are very similar to those in the central Red Sea and where corals spawn on nights around the full moon over a period of 3–4 months. In particular, in all four locations, Acropora are among the first species to spawn. Our results add to a growing body of evidence indicating that multi-species spawning synchrony is a feature of all speciose coral assemblages.

  20. The effect of the alkyl chain length on physicochemical features of (ionic liquids + γ-butyrolactone) binary mixtures

    International Nuclear Information System (INIS)

    Papović, Snežana; Bešter-Rogač, Marija; Vraneš, Milan; Gadžurić, Slobodan

    2016-01-01

    Highlights: • Influence of alkyl substituent length on IL properties was studied. • Nature of interactions between studied [C_nC_1im][NTf_2] and GBL were discussed. • Angell strength parameter indicates [C_nC_1im][NTf_2] are fragile liquids. • ILs properties regularly change with increase of the alkyl chain length. • Absence of GBL self-association upon addition of IL is observed. - Abstract: Densities and viscosities were determined and analysed for γ-butyrolactone (GBL) binary mixtures with 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids (where alkyl = ethyl, hexyl, octyl) as a function of temperature at atmospheric pressure (p = 0.1 MPa) and over the whole composition range. Excess molar volumes have been calculated from the experimental densities and were fitted using Redlich–Kister’s polynomial equation. Other volumetric parameters have been also calculated in order to obtain information about interactions between GBL and imidazolium based ionic liquids with different alkyl chain length. From the viscosity measurements, the Angell strength parameter was calculated for pure ionic liquids indicating that all investigated electrolytes are “fragile” liquids.

  1. A ionic model for molecular units in molten aluminium trichloride and alkali chloroaluminates

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Pastore, G.; Tosi, M.P.

    1996-02-01

    A simple ionic model including anion polarizability is developed for the Al 2 Cl 6 molecular dimer and is tested against data on bond lengths, bond angles and vibrational frequencies from experiment and from molecular orbital calculations. The transferability of the model is tested through calculations of structure and vibrational frequencies for the (AlCl 4 ) - and (Al 2 Cl 7 ) - molecular ions as well as for related ionic clusters, the results being compared with available data. Further calculations are reported showing that the Al 2 Cl 6 dimer is strongly stable against fluctuations into ionized states, the fluctuations examined being chlorine exchange between neighbouring dimers and the appearance of ionized products at intermediate stages in the dissociation of the dimer into neutral monomers. The relevance of the results to theoretical understanding of molten chloroaluminates in the acidic range up to pure molten AlCl 3 is discussed. (author). 40 refs, 3 figs, 6 tabs

  2. 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.

  3. A novel strategy to evaluate the degradation of quantum dots: identification and quantification of CdTe quantum dots and corresponding ionic species by CZE-ICP-MS.

    Science.gov (United States)

    Meng, Peijun; Xiong, Yamin; Wu, Yingting; Hu, Yue; Wang, Hui; Pang, Yuanfeng; Jiang, Shuqing; Han, Sihai; Huang, Peili

    2018-05-09

    In view of the significance and urgency of the speciation analysis of quantum dots (QDs) and their degradation products for clarifying their degradation rules and toxicity mechanisms, a method for the identification and quantification of CdTe QDs and corresponding ionic species in complex matrices was developed using capillary zone electrophoresis (CZE) coupled to inductively coupled plasma-mass spectrometry (ICP-MS). The quality assessment of commercial CdTe QDs and serum pharmacokinetics of synthesized CdTe QDs in rats were successfully undertaken using the developed CZE-ICP-MS method.

  4. Separation of thiophene from heptane with ionic liquids

    International Nuclear Information System (INIS)

    Domańska, Urszula; Lukoshko, Elena Vadimovna; Królikowski, Marek

    2013-01-01

    Highlights: ► The ternary (liquid + liquid) equilibria in 1-butyl-1-methylpyrrolidinium-based ILs was measured. ► High selectivity and distribution ratio for the extraction of thiophene was found. ► [BMPYR][TCM] was proposed as entrainer for the separation process. ► Extraction of sulphur-compounds from alkanes was proposed. -- Abstract: Ionic liquids (ILs) are well known novel green solvents, which can be used for removing sulfur compounds from gasoline and diesel oils. Ternary (liquid + liquid) equilibrium data are presented for mixtures of {ionic liquid (1) + thiophene (2) + heptane (3)} at T = 298.15 K and ambient pressure to analyze the performance of the ionic liquid (IL) in the extraction of thiophene from the alkanes. Three pyrrolidinium-based ionic liquids have been studied: 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate, ([BMPYR][FAP]), 1-butyl-1-methylpyrrolidinium tetracyanoborate, [BMPYR][TCB] and 1-butyl-1-methylpyrrolidinium tricyanomethanide, [BMPYR][TCM]. The results are discussed in terms of the selectivity and distribution ratio of separation of related systems. The immiscibility in the binary liquid systems of (thiophene + heptane) with all used ILs was observed. The [TCM] − anion in comparison with [TCB] − and [FAP] − anions shows much higher selectivity and slightly lower distribution ratio for extraction of thiophene. The non-random two liquid NRTL model was used successfully to correlate the experimental tie-lines and to calculate the phase composition error in mole fraction in the ternary systems. The average root mean square deviation (RMSD) of the phase composition was 0.047. The densities of [BMPYR][TCM] in temperature range from (298.15 to 348.15) K were measured. The data presented here show that the [BMPYR][TCM] ionic liquid can be used as an alternative solvent for the separation of thiophene from the hydrocarbon stream using solvent liquid–liquid extraction at ambient conditions

  5. 29Si NMR Chemical Shift Calculation for Silicate Species by Gaussian Software

    Science.gov (United States)

    Azizi, S. N.; Rostami, A. A.; Godarzian, A.

    2005-05-01

    Hartree-Fock self-consistent-field (HF-SCF) theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts for ABOUT 90 units of 19 compounds of various silicate species of precursors for zeolites. Calculations have been performed at geometries optimized at the AM1 semi-empirical method. The GIAO-HF-SCF calculations were carried out with using three different basis sets: 6-31G*, 6-31+G** and 6-311+G(2d,p). To demonstrate the quality of the calculations the calculated chemical shifts, δ, were compared with the corresponding experimental values for the compounds in study. The results, especially with 6-31+g** are in excellent agreement with experimental values. The calculated chemical shifts, in practical point of view, appear to be accurate enough to aid in experimental peak assignments. The difference between the experimental and calculated 29Si chemical shift values not only depends on the Qn units but also it seems that basis set effects and the level of theory is more important. For the series of molecules studied here, the standard deviations and mean absolute errors for 29Si chemical shifts relative to TMS determined using Hartree--Fock 6-31+G** basis is nearly in all cases smaller than the errors for shifts determined using HF/6-311+G(2d,p).

  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. Nuclear data library in design calculation

    International Nuclear Information System (INIS)

    Hirano, Go; Kosaka, Shinya

    2006-01-01

    In core design calculation, nuclear data takes part as multi group cross section library during the assembly calculation, which is the first stage of a core design calculation. This report summarizes the multi group cross section libraries used in assembly calculations and also presents the methods adopted for resonance and assembly calculation. (author)

  8. Molecularly imprinted electrochemical sensing interface based on in-situ-polymerization of amino-functionalized ionic liquid for specific recognition of bovine serum albumin.

    Science.gov (United States)

    Wang, Yanying; Han, Miao; Liu, Guishen; Hou, Xiaodong; Huang, Yina; Wu, Kangbing; Li, Chunya

    2015-12-15

    A molecularly imprinted polymer film was in situ polymerized on a carboxyl functionalized multi-walled carbon nanotubes modified glassy carbon electrode surface under room temperature. This technique provides a promising imprinting approach for protein in an aqueous solution using 3-(3-aminopropyl)-1-vinylimidazolium tetrafluoroborate ionic liquid as functional monomer, N, N'-methylenebisacrylamide as crossing linker, ammonium persulfate and N,N,N',N'-tetramethylethylenediamine as initiator, and bovine serum albumin (BSA) as template. The molecularly imprinted polymerized ionic liquid film shows enhanced accessibility, high specificity and sensitivity towards BSA. Electrochemical sensing performance of the imprinted sensor was thoroughly investigated using K3Fe[CN]6/K4Fe[CN]6 as electroactive probes. Under optimal conditions, the current difference before and after specific recognition of BSA was found linearly related to its concentration in the range from 1.50×10(-9) to 1.50×10(-6) mol L(-1). The detection limit was calculated to be 3.91×10(-10) mol L(-1) (S/N=3). The practical application of the imprinted sensor was demonstrated by determining BSA in liquid milk samples. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Ion-exclusion/cation-exchange chromatography with dual detection of the conductivity and spectrophotometry for the simultaneous determination of common inorganic anionic species and cations in river and wastewater.

    Science.gov (United States)

    Nakatani, Nobutake; Kozaki, Daisuke; Mori, Masanobu; Hasebe, Kiyoshi; Nakagoshi, Nobukazu; Tanaka, Kazuhiko

    2011-01-01

    Simultaneous determinations of common inorganic anionic species (SO(4)(2-), Cl(-), NO(3)(-), phosphate and silicate) and cations (Na(+), NH(4)(+), K(+), Mg(2+) and Ca(2+)) were conducted using an ion-chromatography system with dual detection of conductivity and spectrophotometry in tandem. The separation of ionic species on a weakly acidic cation-exchange resin was accomplished using a mixture of 100 mM ascorbic acid and 4 mM 18-crown-6 as an acidic eluent (pH 2.6), after which the ions were detected using a conductivity detector. Subsequently, phosphate and silicate were analyzed based on derivatization with molybdate and spectrophotometry at 700 nm. The detection limits at S/N = 3 ranged from 0.11 to 2.9 µM for analyte ionic species. This method was applied to practical river water and wastewater with acceptable criteria for the anion-cation balance and comparisons of the measured and calculated electrical conductivity, demonstrating the usefulness of the present method for water quality monitoring.

  10. Biredox ionic liquids with solid-like redox density in the liquid state for high-energy supercapacitors.

    Science.gov (United States)

    Mourad, Eléonore; Coustan, Laura; Lannelongue, Pierre; Zigah, Dodzi; Mehdi, Ahmad; Vioux, André; Freunberger, Stefan A; Favier, Frédéric; Fontaine, Olivier

    2017-04-01

    Kinetics of electrochemical reactions are several orders of magnitude slower in solids than in liquids as a result of the much lower ion diffusivity. Yet, the solid state maximizes the density of redox species, which is at least two orders of magnitude lower in liquids because of solubility limitations. With regard to electrochemical energy storage devices, this leads to high-energy batteries with limited power and high-power supercapacitors with a well-known energy deficiency. For such devices the ideal system should endow the liquid state with a density of redox species close to the solid state. Here we report an approach based on biredox ionic liquids to achieve bulk-like redox density at liquid-like fast kinetics. The cation and anion of these biredox ionic liquids bear moieties that undergo very fast reversible redox reactions. As a first demonstration of their potential for high-capacity/high-rate charge storage, we used them in redox supercapacitors. These ionic liquids are able to decouple charge storage from an ion-accessible electrode surface, by storing significant charge in the pores of the electrodes, to minimize self-discharge and leakage current as a result of retaining the redox species in the pores, and to raise working voltage due to their wide electrochemical window.

  11. 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

  12. The development of a collapsing method for the mixed group and point cross sections and its application on multi-dimensional deep penetration calculations

    International Nuclear Information System (INIS)

    Bor-Jing Chang; Yen-Wan H. Liu

    1992-01-01

    The HYBRID, or mixed group and point, method was developed to solve the neutron transport equation deterministically using detailed treatment at cross section minima for deep penetration calculations. Its application so far is limited to one-dimensional calculations due to the enormous computing time involved in multi-dimensional calculations. In this article, a collapsing method is developed for the mixed group and point cross section sets to provide a more direct and practical way of using the HYBRID method in the multi-dimensional calculations. A testing problem is run. The method is then applied to the calculation of a deep penetration benchmark experiment. It is observed that half of the window effect is smeared in the collapsing treatment, but it still provide a better cross section set than the VITAMIN-C cross sections for the deep penetrating calculations

  13. Ionic Liquids in Electro-active Devices (ILED)

    Science.gov (United States)

    2013-12-12

    near a charged wall can be modeled by Poisson- Nernst -Planck (PNP) equations , Poisson-Boltzmann (PB) equations , and Gouy-Chapman-Stern (GCS) model...actuators can be calculated from the bending curvature к and the Young’s moduli of the ionic polymer layer Yi and the Au layer Ym by the equation below...Arrhenius equation exp a E p p RT (1) wherein p and aE are the conducting ion concentration as T and the activation energy for conducting

  14. Simultaneous multi-species determination of trimethyllead, monomethylmercury and three butyltin compounds by species-specific isotope dilution GC-ICP-MS in biological samples

    Energy Technology Data Exchange (ETDEWEB)

    Poperechna, Nataliya; Heumann, Klaus G. [Johannes Gutenberg-University Mainz (Germany). Institute of Inorganic Chemistry and Analytical Chemistry

    2005-09-01

    An accurate and sensitive multi-species species-specific isotope dilution GC-ICP-MS method was developed for the simultaneous determination of trimethyllead (Me{sub 3}Pb{sup +}), monomethylmercury (MeHg{sup +}) and the three butyltin species Bu{sub 3}Sn{sup +}, Bu{sub 2}Sn{sup 2+}, and BuSn{sup 3+} in biological samples. The method was validated by three biological reference materials (CRM 477, mussel tissue certified for butyltins; CRM 463, tuna fish certified for MeHg{sup +}; DORM 2, dogfish muscle certified for MeHg{sup +}). Under certain conditions, and with minor modifications of the sample pretreatment procedure, this method could also be transferred to environmental samples such as sediments, as demonstrated by analyzing sediment reference material BCR 646 (freshwater sediment, certified for butyltins). The detection limits of the multi-species GC-ICP-IDMS method for biological samples were 1.4 ng g{sup -1} for MeHg{sup +}, 0.06 ng g{sup -1} for Me{sub 3}Pb{sup +}, 0.3 ng g{sup -1} for BuSn{sup 3+} and Bu{sub 3}Sn{sup +}, and 1.2 ng g{sup -1} for Bu{sub 2}Sn{sup 2+}. Because of the high relevance of these heavy metal alkyl species to the quality assurance of seafood, the method was also applied to corresponding samples purchased from a supermarket. The methylated lead fraction in these samples, correlated to total lead, varied over a broad range (from 0.01% to 7.6%). On the other hand, the MeHg{sup +} fraction was much higher, normally in the range of 80-100%. Considering that we may expect tighter legislative limitations on MeHg{sup +} levels in seafood in the future, we found the highest methylmercury contents (up to 10.6 {mu}g g{sup -1}) in two shark samples, an animal which is at the end of the marine food chain, whereas MeHg{sup +} contents of less than 0.2 {mu}g g{sup -1} were found in most other seafood samples; these results correlate with the idea that MeHg{sup +} is usually of biological origin in the marine environment. The concentration of

  15. Activity coefficients at infinite dilution measurements for organic solutes and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate

    International Nuclear Information System (INIS)

    Domanska, Urszula; Krolikowska, Marta; Acree, William E.; Baker, Gary A.

    2011-01-01

    Research highlights: → Measurements of activity coefficients at infinite dilution using GLC. → 36 organic solvents and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, [EMIM][TCB]. → Possible entrainer for different separation processes. → The partial molar excess thermodynamic functions at infinite dilution were calculated. - Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 36 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, tetrahydrofuran, ethers, acetone, and water, in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, [EMIM][TCB], were determined by gas-liquid chromatography at temperatures from 298.15 K to 358.15 K. These values are compared to those previously published for selected solutes in the same ionic liquid. The values of the partial molar excess Gibbs free energy ΔG 1 E,∞ , enthalpy ΔH 1 E,∞ , and entropy ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ 13 ∞ values obtained over the temperature range. Three gas-liquid partition coefficients, K L were calculated for all solutes and the Abraham solvation parameter model is discussed. The values of the selectivity for different separation problems were calculated from γ 13 ∞ and compared to literature values for N-methyl-2-pyrrolidinone (NMP), sulfolane, 1-decyl-3-methylimidazolium tetracyanoborate, [DMIM][TCB], and additional ionic liquids.

  16. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations

    International Nuclear Information System (INIS)

    Palmer, Michael H.; Ridley, Trevor; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; Simone, Monica de; Grazioli, Cesare; Biczysko, Malgorzata; Baiardi, Alberto

    2015-01-01

    New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X 2 B 1 calculated Franck-Condon vibrational spectral envelopes, including hot band contributions, for the first four ionic states reproduce the observed peak positions and intensities with reasonable accuracy. In order to simulate the observed spectra, different bandwidths are required for different states. The increase in the required bandwidths for the A 2 A 2 and B 2 B 2 states is attributed to internal conversion to lower-lying states. The presence of relatively high intensity sequence bands leads to asymmetry of each of the X 2 B 1 state bands

  17. Ionic association and solvation of the ionic liquid 1-hexyl-3-methylimidazolium chloride in molecular solvents revealed by vapor pressure osmometry, conductometry, volumetry, and acoustic measurements.

    Science.gov (United States)

    Sadeghi, Rahmat; Ebrahimi, Nosaibah

    2011-11-17

    A systematic study of osmotic coefficient, conductivity, volumetric and acoustic properties of solutions of ionic liquid 1-hexyl-3-methylimidazolium chloride ([C(6)mim][Cl]) in various molecular solvents has been made at different temperatures in order to study of ionic association and solvation behavior of [C(6)mim][Cl] in different solutions. Precise measurements on electrical conductances of solutions of [C(6)mim][Cl] in water, methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, and acetonitrile at 293.15, 298.15, and 303.15 K are reported and analyzed with Barthel's low-concentration chemical model (lcCM) to obtain the limiting molar conductivities and association constants of this ionic liquid in the investigated solvents. Strong ion pairing was found for the ionic liquid in 2-propanol, 1-butanol, and 1-propanol, whereas ion association in acetonitrile, methanol and ethanol is rather weak and in water the ionic liquid is fully dissociated. In the second part of this work, the apparent molar volumes and isentropic compressibilities of [C(6)mim][Cl] in water, methanol, ethanol, acetonitrile, 1-propanol, 2-propanol, and 1-butanol are obtained at the 288.15-313.15 K temperature range at 5 K intervals at atmospheric pressure from the precise measurements of density and sound velocity. The infinite dilution apparent molar volume and isentropic compressibility values of the free ions and ion pairs of [C(6)mim][Cl] in the investigated solvents as well as the excess molar volume of the investigated solutions are determined and their variations with temperature and type of solvents are also studied. Finally, the experimental measurements of osmotic coefficient at 318.15 K for binary solutions of [C(6)mim][Cl] in water, methanol, ethanol, 2-propanol, and acetonitrile are taken using the vapor pressure osmometry (VPO) method and from which the values of the solvent activity, vapor pressure, activity coefficients, and Gibbs free energies are calculated. The results are

  18. Solubilities of some gases in four immidazolium-based ionic liquids

    International Nuclear Information System (INIS)

    Afzal, Waheed; Liu, Xiangyang; Prausnitz, John M.

    2013-01-01

    Graphical abstract: Experimental apparatus based on the synthetic-volumetric method for measuring solubilities of gases in liquids. Highlights: • We constructed an apparatus for measuring solubilities of sparingly-soluble gases. • We measured solubilities of five gases in four immidazolium-based ionic liquids. • We calculated Henry’s constants for gases in the ionic liquids studied in this work. -- Abstract: The synthetic-volumetric method is used for rapidly measuring solubilities of sparingly-soluble gases in monoethylene glycol and in four ionic liquids. Known molar quantities of solute and solvent are charged into an equilibrium vessel. Measured quantities at equilibrium include: temperature, pressure, quantities of fluids, and volumes of the gas and liquid phases in the equilibrium vessel. These measurements enable calculation of equilibrium compositions using material balances. No sampling or chemical analyses are required. Solubilities are reported for carbon dioxide, krypton, oxygen, and hydrogen in monoethylene glycol, l-n-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF4], l-n-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6], 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMIM][Tf 2 N], or 1-ethyl-3-methylimidazolium acetate [EMIM][AC]. Solubilities were measured over the temperature range (298 to 355) K and for pressures up to about 7 MPa using two different pieces of equipment, both based on the volumetric method: a low-pressure glass apparatus and a high-pressure stainless-steel apparatus. Special emphasis is given to experimental reliability to assure consistent data

  19. 60Co γ-irradiation induced polymerization of methyl methacrylate in imidazolium ionic liquids

    International Nuclear Information System (INIS)

    Qi Mingying; Wu Gongzhong; Liu Yaodong; Chen Shimou; Sha Maolin

    2006-01-01

    Room temperature ionic liquids (RTILs), as a class of novel environmental benign 'green solvents', have been used as reaction media for various polymerizations due to their unique properties of non-volatility, high polarity, ease of recycling and chirality. In radiation polymerization, the energetic photons or electrons result in the formation of solvated electron and radical ions in ionic liquids, which initiate polymerization of monomers without any chemical initiator. In this work, effects of gamma ray irradiation on pure ionic liquid [bmim][PF 6 ] was investigated in detail in a dose range of 5-400 kGy. The ionic liquids were quite stable under low dose irradiations, but underwent notable radiolysis with high doses. With the irradiated [bmim][PF 6 ], the UV-Vis absorbance increased and the fluorescence intensity decreased with increasing doses. Raman spectra proved that gamma radiation induced significant chemical scission of n-butyl group (e.g. C-H and C-C scission), along with damages to the [PF6] - anion. In cooled samples of the irradiated [bmim][PF 6 ] we found two coexist crystal structures, which had suffered a continuous destruction under high dose irradiation. After ensuring stability of the ionic liquids to low dose irradiation, radiation polymerization of methyl methacrylate (MMA) in ionic liquids and IL/organic solutions was performed. By adding the ionic liquids, the monomer conversion and molecular weight (Mw) of the polymer increased significant. Mw of PMMA in neat ionic liquid increased by about 60 times, from 3 x 10 4 with pure organic solvent to about 2 x 10 6 . Molecular weight of the polymer increased with the IL fraction in the IL/organic solutions, and it was dependent on ionic liquids and solvents used, too. It was also found that the polymer obtained in the existence of IL showed multi-modal broadened molecular weight distribution (MWD). A reasonable explanation is the inhomogeneous nature of the ionic liquid in micron scale and the

  20. Scaling properties of fracture surfaces on glass strengthened by ionic exchange

    International Nuclear Information System (INIS)

    Garza-Mendez, F.J.; Hinojosa-Rivera, M.; Gomez, I.; Sanchez, E.M.

    2007-01-01

    In this work the results of the statistical topometric analysis of fracture surfaces of soda-lime-silica glass with and without ionic exchange treatment are reported. In this case, the mechanism of substitution is K + -Na + . atomic force microscopy (AFM) was employed to record the topometric data from the fracture surface. The roughness exponent (ζ) and the correlation length (ξ) were calculated by the variable bandwidth method. The analysis for both glasses (subjected and non-subjected to ionic exchange) for ζ shows a value ∼0.8, this value agrees well with that reported in the literature for rapid crack propagation in a variety of materials. The correlation length shows different values for each condition. These results, along with those of microhardness indentations suggest that the self-affine correlation length is influenced by the complex interactions of the stress field of microcracks with that resulting from the collective behavior of the point defects introduced by the strengthening mechanism of ionic exchange

  1. 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

  2. Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid 1-(3-hydroxypropyl)pyridinium bis(trifluoromethylsulfonyl)-amide

    International Nuclear Information System (INIS)

    Marciniak, Andrzej

    2011-01-01

    Highlights: → The γ 13 ∞ and KL for 46 solutes in the ionic liquid [N-C3OHPY][NTf2] were determined by GLC at different temperatures. → The partial molar excess Gibbs energies ΔG 1 E,∞ , enthalpies ΔH 1 E,∞ and entropies ΔS 1 E,∞ at infinite dilution were calculated. → The selectivities for aliphatics/aromatics hydrocarbons separation problem were calculated and compared to other ILs, NMP and sulfolane. → The selectivities for selected compounds which form azeotropic mixtures were calculated. - Abstract: The activity coefficients at infinite dilution, γ 13 ∞ and gas-liquid partition coefficients, K L for 46 solutes: alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, acetic acid, and water in the ionic liquid 1-(3-hydroxypropyl)pyridinium bis(trifluoromethylsulfonyl)-amide were determined by gas-liquid chromatography at the temperatures from (308.15 to 378.15) K. The partial molar excess Gibbs free energies ΔG 1 E,∞ , enthalpies ΔH 1 E,∞ and entropies ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The selectivities for aliphatic/aromatic hydrocarbons separation problem were calculated from the γ 13 ∞ and compared to the literature values for other ionic liquids based on bis(trifluoromethylsulfonyl)-amide anion, NMP and sulfolane. It was found that the investigated ionic liquid shows much higher selectivity at infinite dilution than the general used organic solvents such as NMP, sulfolane and other ionic liquids. Additionally the selectivities for selected compounds which form azeotropic mixtures were calculated.

  3. Single-layer ionic conduction on carboxyl-terminated silane monolayers patterned by constructive lithography.

    Science.gov (United States)

    Berson, Jonathan; Burshtain, Doron; Zeira, Assaf; Yoffe, Alexander; Maoz, Rivka; Sagiv, Jacob

    2015-06-01

    Ionic transport plays a central role in key technologies relevant to energy, and information processing and storage, as well as in the implementation of biological functions in living organisms. Here, we introduce a supramolecular strategy based on the non-destructive chemical patterning of a highly ordered self-assembled monolayer that allows the reproducible fabrication of ion-conducting surface patterns (ion-conducting channels) with top -COOH functional groups precisely definable over the full range of length scales from nanometre to centimetre. The transport of a single layer of selected metal ions and the electrochemical processes related to their motion may thus be confined to predefined surface paths. As a generic solid ionic conductor that can accommodate different mobile ions in the absence of any added electrolyte, these ion-conducting channels exhibit bias-induced competitive transport of different ionic species. This approach offers unprecedented opportunities for the realization of designed ion-conducting systems with nanoscale control, beyond the inherent limitations posed by available ionic materials.

  4. Ionic and non-ionic contrast media used for contrast-enhanced computed tomography in experimental pancreatitis

    International Nuclear Information System (INIS)

    Kivisaari, L.; Nuutinen, P.; Lehtola, A.; Saari, A.; Pitkaeranta, P.; Standertskjoeld-Nordenstam, C.G.; Lempinen, M.; Schroeder, T.; Helsinki Univ. Central Hospital

    1988-01-01

    Contrast enhancement of the pancreas was studied in pigs using dynamic computed tomography in experimental oedematous and haemorrhagic/necrotizing pancreatitis during the first two minutes after injection of an intravenous bolus of non-ionic contrast medium (iohexol). The prospects of separating the two forms of the disease, known to be possible with ionic contrast media, were tested with a non-ionic contrast medium. In the oedematous form, contrast enhancement after 5 hours of the disease was significantly higher than in the haemorrhagic/necrotizing form. Contrast enhancement after 30 hours of disease tended to vary with the severity of the disease, showing that the course of oedematous pancreatitis is dynamic. Intermediate forms occur and follow-up studies are needed during the disease. A non-ionic contrast medium proved as good for separating the two forms of the disease in the early phase as were ionic contrast media. In severely ill patients, non-ionic contrast media should therefore be used. (orig.)

  5. Tube Radial Distribution Flow Separation in a Microchannel Using an Ionic Liquid Aqueous Two-Phase System Based on Phase Separation Multi-Phase Flow.

    Science.gov (United States)

    Nagatani, Kosuke; Shihata, Yoshinori; Matsushita, Takahiro; Tsukagoshi, Kazuhiko

    2016-01-01

    Ionic liquid aqueous two-phase systems were delivered into a capillary tube to achieve tube radial distribution flow (TRDF) or annular flow in a microspace. The phase diagram, viscosity of the phases, and TRDF image of the 1-butyl-3-methylimidazolium chloride and NaOH system were examined. The TRDF was formed with inner ionic liquid-rich and outer ionic liquid-poor phases in the capillary tube. The phase configuration was explained using the viscous dissipation principle. We also examined the distribution of rhodamine B in a three-branched microchannel on a microchip with ionic liquid aqueous two-phase systems for the first time.

  6. Identification of QTLs for shoot and root growth under ionic-osmotic stress in Lotus, using a RIL population

    DEFF Research Database (Denmark)

    Quero, Gastón; Gutíerrez, Lucía; Lascano, Ramiro

    2014-01-01

    The genus Lotus includes a group of forage legume species including genotypes of agronomic interest and model species. In this work, an experimental hydroponic growth system allowed the discrimination of growth responses to ionic-osmotic stress in a population of recombinant inbred lines (RILs...

  7. What Can we learn from Raman spectroscopy and model calculations on room temperature ionic liquids?

    OpenAIRE

    Berg, Rolf W.

    2006-01-01

    Traditionally ionic liquids involve inorganic hygroscopic substances that need to be contained under protective atmospheres, e.g. in sealed ampoules. Experimental methods to study the chemistry inside closed ampoules are limited, and one popular technique has been and still is Raman scattering because the laser light easily passes through the glassy ampoule wall. The method is of course equally valuable for non-hygroscopic substances and mixtures and “green liquids”. Raman spectra - though ch...

  8. 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

  9. 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

  10. Feasibility of a Supporting-Salt-Free Nonaqueous Redox Flow Battery Utilizing Ionic Active Materials.

    Science.gov (United States)

    Milshtein, Jarrod D; Fisher, Sydney L; Breault, Tanya M; Thompson, Levi T; Brushett, Fikile R

    2017-05-09

    Nonaqueous redox flow batteries (NAqRFBs) are promising devices for grid-scale energy storage, but high projected prices could limit commercial prospects. One route to reduced prices is to minimize or eliminate the expensive supporting salts typically employed in NAqRFBs. Herein, the feasibility of a flow cell operating in the absence of supporting salt by utilizing ionic active species is demonstrated. These ionic species have high conductivities in acetonitrile (12-19 mS cm -1 ) and cycle at 20 mA cm -2 with energy efficiencies (>75 %) comparable to those of state-of-the-art NAqRFBs employing high concentrations of supporting salt. A chemistry-agnostic techno-economic analysis highlights the possible cost savings of minimizing salt content in a NAqRFB. This work offers the first demonstration of a NAqRFB operating without supporting salt. The associated design principles can guide the development of future active species and could make NAqRFBs competitive with their aqueous counterparts. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Relational Reasoning about Numbers and Operations--Foundation for Calculation Strategy Use in Multi-Digit Multiplication and Division

    Science.gov (United States)

    Schulz, Andreas

    2018-01-01

    Theoretical analysis of whole number-based calculation strategies and digit-based algorithms for multi-digit multiplication and division reveals that strategy use includes two kinds of reasoning: reasoning about the relations between numbers and reasoning about the relations between operations. In contrast, algorithms aim to reduce the necessary…

  12. A four-diode full-wave ionic current rectifier based on bipolar membranes: overcoming the limit of electrode capacity.

    Science.gov (United States)

    Gabrielsson, Erik O; Janson, Per; Tybrandt, Klas; Simon, Daniel T; Berggren, Magnus

    2014-08-13

    Full-wave rectification of ionic currents is obtained by constructing the typical four-diode bridge out of ion conducting bipolar membranes. Together with conjugated polymer electrodes addressed with alternating current, the bridge allows for generation of a controlled ionic direct current for extended periods of time without the production of toxic species or gas typically arising from electrode side-reactions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Ionic liquids at the surface of graphite: Wettability and structure

    Science.gov (United States)

    Bordes, Emilie; Douce, Laurent; Quitevis, Edward L.; Pádua, Agílio A. H.; Costa Gomes, Margarida

    2018-05-01

    The aim of this work is to provide a better understanding of the interface between graphite and different molecular and ionic liquids. Experimental measurements of the liquid surface tension and of the graphite-liquid contact angle for sixteen ionic liquids and three molecular liquids are reported. These experimental values allowed the calculation of the solid/liquid interfacial energy that varies, for the ionic liquids studied, between 14.5 mN m-1 for 1-ethyl-3-methylimidazolium dicyanamide and 37.8 mN m-1 for 3-dodecyl-1-(naphthalen-1-yl)-1H-imidazol-3-ium tetrafluoroborate. Imidazolium-based ionic liquids with large alkyl side-chains or functionalized with benzyl groups seem to interact more favourably with freshly peeled graphite surfaces. Even if the interfacial energy seems a good descriptor to assess the affinity of a liquid for a carbon-based solid material, we conclude that both the surface tension of the liquid and the contact angle between the liquid and the solid can be significant. Molecular dynamics simulations were used to investigate the ordering of the ions near the graphite surface. We conclude that the presence of large alkyl side-chains in the cations increases the ordering of ions at the graphite surface. Benzyl functional groups in the cations lead to a large affinity towards the graphite surface.

  14. Structure-activity relationship of the ionic cocrystal: 5-amino-2-naphthalene sulfonate·ammonium ions for pharmaceutical applications

    Science.gov (United States)

    Sangeetha, M.; Mathammal, R.

    2018-02-01

    The ionic cocrystals of 5-amino-2-naphthalene sulfonate · ammonium ions (ANSA-ṡNH4+) were grown under slow evaporation method and examined in detail for pharmaceutical applications. The crystal structure and intermolecular interactions were studied from the single X-ray diffraction analysis and the Hirshfeld surfaces. The 2D fingerprint plots displayed the inter-contacts possible in the ionic crystal. Computational DFT method was established to determine the structural, physical and chemical properties. The molecular geometries obtained from the X-ray studies were compared with the optimized geometrical parameters calculated using DFT/6-31 + G(d,p) method. The band gap energy calculated from the UV-Visible spectral analysis and the HOMO-LUMO energy gap are compared. The theoretical UV-Visible calculations helped in determining the type of electronic transition taking place in the title molecule. The maximum absorption bands and transitions involved in the molecule represented the drug reaction possible. Non-linear optical properties were characterized from SHG efficiency measurements experimentally and the NLO parameters are also calculated from the optimized structure. The reactive sites within the molecule are detailed from the MEP surface maps. The molecular docking studies evident the structure-activity of the ionic cocrystal for anti-cancer drug property.

  15. A mean-density model of ionic surfactants for the dispersion of carbon nanotubes in aqueous solutions

    Science.gov (United States)

    Joung, Young Soo

    2018-05-01

    We propose a new analytical model of ionic surfactants used for the dispersion of carbon nanotubes (CNTs) in aqueous solutions. Although ionic surfactants are commonly used to facilitate the dispersion of CNTs in aqueous solutions, understanding the dispersion process is challenging and time-consuming owing to its complexity and nonlinearity. In this work, we develop a mean-density model of ionic surfactants to simplify the calculation of interaction forces between CNTs stabilized by ionic surfactants. Using this model, we can evaluate various interaction forces between the CNTs and ionic surfactants under different conditions. The dispersion mechanism is investigated by estimating the potential of mean force (PMF) as a function of van der Waals forces, electrostatic forces, interfacial tension, and osmotic pressure. To verify the proposed model, we compare the PMFs derived using our method with those derived from molecular dynamics simulations using comparable CNTs and ionic surfactants. Notably, for stable dispersions, the osmotic pressure and interfacial energy are important for long-range and short-range interactions, respectively, in comparison with the effect of electrostatic forces. Our model effectively prescribes specific surfactants and their concentrations to achieve stable aqueous suspensions of CNTs.

  16. Assessing the influence of media composition and ionic strength on drug release from commercial immediate-release and enteric-coated aspirin tablets.

    Science.gov (United States)

    Karkossa, Frank; Klein, Sandra

    2017-10-01

    The objective of this test series was to elucidate the importance of selecting the right media composition for a biopredictive in-vitro dissolution screening of enteric-coated dosage forms. Drug release from immediate-release (IR) and enteric-coated (EC) aspirin formulations was assessed in phosphate-based and bicarbonate-based media with different pH, electrolyte composition and ionic strength. Drug release from aspirin IR tablets was unaffected by media composition. In contrast, drug release from EC aspirin formulations was affected by buffer species and ionic strength. In all media, drug release increased with increasing ionic strength, but in bicarbonate-based buffers was delayed when compared with that in phosphate-based buffers. Interestingly, the cation species in the dissolution medium had also a clear impact on drug release. Drug release profiles obtained in Blank CarbSIF, a new medium simulating pH and average ionic composition of small intestinal fluid, were different from those obtained in all other buffer compositions studied. Results from this study in which the impact of various media parameters on drug release of EC aspirin formulations was systematically screened clearly show that when developing predictive dissolution tests, it is important to simulate the ionic composition of intraluminal fluids as closely as possible. © 2017 Royal Pharmaceutical Society.

  17. 2012 Gordon Research Conference On Molecular And Ionic Clusters

    International Nuclear Information System (INIS)

    McCoy, Anne

    2012-01-01

    The Gordon Research Conference on 'Molecular and Ionic Clusters' focuses on clusters, which are the initial molecular species found in gases when condensation begins to occur. Condensation can take place solely from molecules interacting with each other, mostly at low temperatures, or when molecules condense around charged particles (electrons, protons, metal cations, molecular ions), producing ion molecule clusters. These clusters provide models for solvation, allow a pristine look at geometric as well as electronic structures of molecular complexes or matter in general, their interaction with radiation, their reactivity, their thermodynamic properties and, in particular, the related dynamics. This conference focuses on new ways to make clusters composed of different kinds of molecules, new experimental techniques to investigate the properties of the clusters and new theoretical methods with which to calculate the structures, dynamical motions and energetics of the clusters. Some of the main experimental methods employed include molecular beams, mass spectrometry, laser spectroscopy (from infrared to XUV; in the frequency as well as the time domain) and photoelectron spectroscopy. Techniques include laser absorption spectroscopy, laser induced fluorescence, resonance enhanced photoionization, mass-selected photodissociation, photofragment imaging, ZEKE photoelectron spectroscopy, etc. From the theoretical side, this conference highlights work on potential surfaces and measurable properties of the clusters. The close ties between experiment, theory and computation have been a hallmark of the Gordon Research Conference on Molecular and Ionic Clusters. In the 2012 meeting, we plan to have sessions that will focus on topics including: (1) The use of cluster studies to probe fundamental phenomena; (2) Finite size effects on structure and thermodynamics; (3) Intermolecular forces and cooperative effects; (4) Molecular clusters as models for solvation; and (5) Studies of

  18. 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.

  19. Solvent extraction of aromatic sulfur compounds from n-heptane using the 1-ethyl-3-methylimidazolium tricyanomethanide ionic liquid

    International Nuclear Information System (INIS)

    Królikowski, Marek; Walczak, Klaudia; Domańska, Urszula

    2013-01-01

    Highlights: • LLE data for (EMIMTCM + thiophene/benzothiophene + n-heptane) were determined. • High S and β for the extraction of thiophene/benzothiophene from n-heptane was found. • Results of S and β were compared with available literature. • The NRTL model satisfactorily correlates the LLE data. -- Abstract: The ionic liquid 1-ethyl-3-methylimidazolium tricyanomethanide ([EMIM][TCM]) has been tested as a solvent for the separation of sulfur compounds from aliphatic hydrocarbon. Liquid–liquid phase equilibrium data have been determined for ternary systems containing the ionic liquid, thiophene or benzothiophene and n-heptane. The influence of temperature on the separation of thiophene from n-heptane was determined. High solubility of sulfur compounds and practical immiscibility of aliphatic hydrocarbon in ionic liquid have been found. The values of selectivity and solute distribution ratios have been calculated for all systems and compared with literature data for other 1-ethyl-3-methylimidazolium-based ionic liquids. High values of selectivity were obtained. The experimental data were correlated using the NRTL equation, and the binary interaction parameters have been reported. The phase equilibria diagrams for the ternary mixtures including the experimental and calculated tie-lines have been presented

  20. 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

  1. First Principles Modeling of Structure and Transport in Solid Polymer Electrolytes, Ionic Liquids, and Methanol/Water Mixtures

    Science.gov (United States)

    2016-02-10

    chemical calculations of the magnesium battery electrolytes we were able to make all vibrational frequency assignments (measured in the IR and Raman ...electrolytes for magnesium batteries incorporating chloro- or iodo- ionic liquids. Much of this work was done in collaboration with the experimental group... magnesium batteries incorporating chloro- or iodo- ionic liquids. Much of this work was done in collaboration with the experimental group of Prof. Vito Di

  2. "Unrolling" multi-walled carbon nanotubes with ionic liquids: application as fillers in epoxy-based nanocomposites

    Czech Academy of Sciences Publication Activity Database

    Kleinschmidt, A. C.; Donato, R. K.; Perchacz, Magdalena; Beneš, Hynek; Štengl, Václav; Amico, S. C.; Schrekker, H. S.

    2014-01-01

    Roč. 4, č. 82 (2014), s. 43436-43443 ISSN 2046-2069 R&D Projects: GA ČR(CZ) GA14-05146S Institutional support: RVO:61389013 ; RVO:61388980 Keywords : carbon nanotubes * ionic liquids * epoxy Subject RIV: CD - Macromolecular Chemistry; CA - Inorganic Chemistry (UACH-T) Impact factor: 3.840, year: 2014

  3. Comparative toxicity of a brominated flame retardant (tetrabromobisphenol A) on microalgae with single and multi-species bioassays.

    Science.gov (United States)

    Debenest, Timothée; Petit, Anne-Nöelle; Gagné, François; Kohli, Mohan; Nguyen, Nien; Blaise, Christian

    2011-09-01

    The potential threat of emerging chemicals to the aquatic flora is a major issue. The purpose of the study was to develop a multispecies microalgae test in order to determine the impact of species interactions on the cytoxicity of an emergent toxic contaminant: the tetrabromobisphenol A (TBBPA). Single and multi-species tests were thus performed to study the effects of this flame retardant on two microalgae (Pseudokirchneriella subcapitata and Nitzschia palea) commonly observed in freshwater. A synthetic medium was designed to allow the growth of both species. The algae were exposed to 1.8, 4.8, 9.2, 12.9 and 16.5 μM of TBBPA for 72 h. After staining with fluorescein diacetate (FDA), viable cells of each alga species were analyzed by flow cytometry based on chlorophyll autofluorescence and intracellular esterase activity. Density and abundance of viable cells were assessed to follow the population growth and the cell viability. In TBBPA treated samples, the growth of the two microalgae was significantly inhibited at the three highest concentrations (9.2, 12.9 and 16.5 μM) in the two tests. At the end of the experiment (t=72 h), the cell viability was also significantly smaller at these concentrations. The decreases of growth rate and viable cell abundance in TBBPA treated populations of N. palea were significantly higher in multi-species test in comparison with the single-species test. No significant differences were noticed between the two tests for P. subcapitata populations exposed to TBBPA. Crown Copyright © 2011. Published by Elsevier Ltd. All rights reserved.

  4. 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.

  5. 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.

  6. Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid 1-(3-hydroxypropyl)pyridinium bis(trifluoromethylsulfonyl)-amide

    Energy Technology Data Exchange (ETDEWEB)

    Marciniak, Andrzej, E-mail: a.marciniak@ch.pw.edu.pl [Department of Physical Chemistry, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland)

    2011-10-15

    Highlights: > The {gamma}{sub 13}{sup {infinity}} and KL for 46 solutes in the ionic liquid [N-C3OHPY][NTf2] were determined by GLC at different temperatures. > The partial molar excess Gibbs energies {Delta}G{sub 1}{sup E,{infinity}}, enthalpies {Delta}H{sub 1}{sup E,{infinity}} and entropies {Delta}S{sub 1}{sup E,{infinity}} at infinite dilution were calculated. > The selectivities for aliphatics/aromatics hydrocarbons separation problem were calculated and compared to other ILs, NMP and sulfolane. > The selectivities for selected compounds which form azeotropic mixtures were calculated. - Abstract: The activity coefficients at infinite dilution, {gamma}{sub 13}{sup {infinity}} and gas-liquid partition coefficients, K{sub L} for 46 solutes: alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, acetic acid, and water in the ionic liquid 1-(3-hydroxypropyl)pyridinium bis(trifluoromethylsulfonyl)-amide were determined by gas-liquid chromatography at the temperatures from (308.15 to 378.15) K. The partial molar excess Gibbs free energies {Delta}G{sub 1}{sup E,{infinity}}, enthalpies {Delta}H{sub 1}{sup E,{infinity}} and entropies {Delta}S{sub 1}{sup E,{infinity}} at infinite dilution were calculated from the experimental {gamma}{sub 13}{sup {infinity}} values obtained over the temperature range. The selectivities for aliphatic/aromatic hydrocarbons separation problem were calculated from the {gamma}{sub 13}{sup {infinity}} and compared to the literature values for other ionic liquids based on bis(trifluoromethylsulfonyl)-amide anion, NMP and sulfolane. It was found that the investigated ionic liquid shows much higher selectivity at infinite dilution than the general used organic solvents such as NMP, sulfolane and other ionic liquids. Additionally the selectivities for selected compounds which form azeotropic mixtures were calculated.

  7. Energy gaps, effective masses and ionicity of AlxGa1-xSb ternary semiconductor alloys

    Science.gov (United States)

    Bouarissa, N.; Boucenna, M.; Saib, S.; Siddiqui, S. A.

    2017-12-01

    A pseudopotential calculation of the electronic structure of AlxGa1-xSb ternary alloys in the zinc-blende structure has been performed. The compositional dependence of energy gaps, electron and heavy hole effective masses and ionicity of the material system of interest have been examined and discussed. Special attention has been given to the effect of the alloy disorder on the direct (Γ-Γ) bandgap energy. It is found that all features of interest vary monotonically with increasing the Al concentration x. Besides, bandgap bowing parameters and extent of the direct-to-indirect bandgap transition have been determined. Our findings agree generally well with the data reported in the literature. Trends in ionicity are found to be consistent with the Phillips ionicity scale.

  8. Magnetic field effects on the vestibular system: calculation of the pressure on the cupula due to ionic current-induced Lorentz force

    International Nuclear Information System (INIS)

    Antunes, A; Glover, P M; Li, Y; Mian, O S; Day, B L

    2012-01-01

    Large static magnetic fields may be employed in magnetic resonance imaging (MRI). At high magnetic field strengths (usually from about 3 T and above) it is possible for humans to perceive a number of effects. One such effect is mild vertigo. Recently, Roberts et al (2011 Current Biology 21 1635–40) proposed a Lorentz-force mechanism resulting from the ionic currents occurring naturally in the endolymph of the vestibular system. In the present work a more detailed calculation of the forces and resulting pressures in the vestibular system is carried out using a numerical model. Firstly, realistic 3D finite element conductivity and fluid maps of the utricle and a single semi-circular canal containing the current sources (dark cells) and sinks (hair cells) of the utricle and ampulla were constructed. Secondly, the electrical current densities in the fluid are calculated. Thirdly, the developed Lorentz force is used directly in the Navier–Stokes equation and the trans-cupular pressure is computed. Since the driving force field is relatively large in comparison with the advective acceleration, we demonstrate that it is possible to perform an approximation in the Navier–Stokes equations that reduces the problem to solving a simpler Poisson equation. This simplification allows rapid and easy calculation for many different directions of applied magnetic field. At 7 T a maximum cupula pressure difference of 1.6 mPa was calculated for the combined ampullar (0.7 µA) and utricular (3.31 µA) distributed current sources, assuming a hair-cell resting current of 100 pA per unit. These pressure values are up to an order of magnitude lower than those proposed by Roberts et al using a simplistic model and calculation, and are in good agreement with the estimated pressure values for nystagmus velocities in caloric experiments. This modeling work supports the hypothesis that the Lorentz force mechanism is a significant contributor to the perception of magnetic field induced

  9. Potentiometric and spectrophotometric characterization of the UO{sub 2}{sup 2+}-citrate complexes in aqueous solution, at different concentrations, ionic strengths and supporting electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Berto, S.; Daniele, P.G.; Prenesti, E. [Torino Univ. (Italy). Dipt. di Chimica Analitica; Crea, F.; De Stefano, C.; Sammartano, S. [Messina Univ. (Italy). Dipt. di Chimica Inorganica, Chimica Analitica e Chimica Fisica

    2012-07-01

    In this paper we report an investigation on the interactions between dioxouranium(VI) and citrate using potentiometry (H{sup +}-glass electrode) and UV-spectrophotometry. Potentiometric measurements were carried out in NaCl and KNO{sub 3} aqueous solutions at t = 25 C in a wide range of experimental conditions (concentrations, ligand/metal molar ratio, pH, titrants). Measurements in NaCl were carried out at different ionic strength values (0.1 {<=} I/mol L{sup -1} {<=} 1.0); different procedures were employed for the acquisition of experimental data and careful analysis of these data performed. In all cases the speciation model that best fits experimental data takes into account the formation of the following species: UO{sub 2}(Cit){sup -}, (UO{sub 2}){sub 2}(Cit){sub 2}{sup 2-}, (UO{sub 2}){sub 2}(Cit){sub 2}(OH){sub 2}{sup 4-}, (UO{sub 2}){sub 2}(Cit){sub 2}(OH){sup 3-}, (UO{sub 2}){sub 2}(Cit)(OH){sub 2}{sup -}, (UO{sub 2}){sub 2}(Cit)(OH){sup 0}, (UO{sub 2}){sub 3}(Cit){sub 2}(OH){sub 5}{sup 5-}. The dependence on ionic strength of formation constants was taken into account by using both a simple Debye-Hueckel type equation and the SIT (specific ion interaction theory) approach. Moreover, a visible absorption spectrum for each complex reaching a significant percentage of formation in solution (KNO{sub 3} medium) has been calculated to characterise the compounds found by pH-metric refinement. Recommended values for the uranyl-citrate species were proposed for each ionic strength values in NaCl aqueous solution. Comparison with literature stability constants is reported too. (orig.)

  10. 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.

  11. 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

  12. Development of heat transfer calculation program for finned-tune heat exchanger of multi-burner boiler

    International Nuclear Information System (INIS)

    Jang, Sae Byul; Kim, Jong Jin; Ahn, Joon

    2009-01-01

    We develop a heat exchanger modules for a multi-burner boiler. The heat exchanger module is kind of a Heat Recovery Steam Generator (HRSG). This heat recovery system has 8 heat exchanger modules. The 1st module consists of 27 bare tubes due to high temperature exhaust gas and the others consist of 27 finned tubes. The maximum steam pressure of each module is 1 MPa and tested steam pressure is 0.7 MPa. In order to test these heat exchanger modules, we make a 0.5 t/h flue tube boiler (LNG, 40 Nm 3 /h). We tested the heat exchanger module with changing the position of each heat exchanger module. We measured the inlet and outlet temperature of each heat exchanger module and calculated the heat exchange rate. Based on test results, we develop a heat transfer calculation program to predict flue gas. Calculation results show that temperature and temperature difference between measured and calculated flue gas exit temperature is less than 20 .deg. C when flue gas inlet temperature is 620 .deg. C.

  13. 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.

  14. Comparison of analytical and Monte Carlo calculations of multi-photon effects in bremsstrahlung emission by high-energy electrons

    DEFF Research Database (Denmark)

    Mangiarotti, Alessio; Sona, Pietro; Ballestrero, Sergio

    2012-01-01

    Approximate analytical calculations of multi-photon effects in the spectrum of total radiated energy by high-energy electrons crossing thin targets are compared to the results of Monte Carlo type simulations. The limits of validity of the analytical expressions found in the literature are establi...

  15. 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

  16. Structure evolution of mononuclear tungsten and molybdenum species in the protonation process: Insight from FPMD and DFT calculations

    Science.gov (United States)

    Zhang, Ning; Yi, Haibo; Zeng, Dewen; Zhao, Zhongwei; Wang, Wenlei; Costanzo, Francesca

    2018-03-01

    In this work, we apply static density functional theory (DFT) calculations, as well as classical and first-principles molecular dynamics (FPMD) simulations, using the free-energy perturbation method to study the protonation ability, active site and structures of W(VI) and Mo(VI) in acidic aqueous solution. Using FPMD simulations, utilizing the pKa's calculation technique, we concluded that the octahedral WO2(OH)2(H2O)2 is the true formula for tungstic acid (H2WO4), and the hydroxyl ligands are the acidic site. This aqueous structure of H2WO4 is analogous to the previously reported structure of molybdic acid (H2MoO4). The FPMD trajectories of the tungstic acid deprotonation show that the mono-protonated monotungstate ion (HWO4-) may partially exist as a five-coordinated WO3(OH)(H2O)- species except for the four-coordinated WO3(OH)- species. This result is supported by DFT calculations, with an isoenergetic point (ΔE = 1.9 kcal·mol-1) for the WO3(OH)(H2O)- and WO3(OH)- species, when explicit solvent molecules are taken into account. In contrast, for the H2MoO4 acid, FPMD trajectories during the deprotonation process show that two H2O ligands immediately escape from the first coordinated sphere of Mo(VI) to form the four-coordinated MoO3(OH)- species. This difference indicates that structural expansion of W(VI) began in the first protonated step, while that of Mo(VI) only occurs in the second step. In addition, our calculated first and second acid constants for tungstic acid are higher than previously reported values for molybdic acid. This result suggests that WO42- is more easily protonated than the MoO42- anion in the same acidic solution, which is further confirmed by DFT calculations of hydrated oxoanions and its protonated species, based upon the hydration energy.

  17. 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.

  18. A membrane actuator based on an ionic polymer network and carbon nanotubes: the synergy of ionic transport and mechanical properties

    International Nuclear Information System (INIS)

    Dai, Chi-An; Hsiao, Chih-Chun; Weng, Shih-Chun; Kao, An-Cheng; Liu, Chien-Pan; Tsai, Wei-Bor; Chen, Wen-Shiang; Liu, Wei-Ming; Shih, Wen-Pin; Ma, Chien-Ching

    2009-01-01

    There is a growing interest in the development of ionic polymer–metal composites (IPMC) as sensors and actuators for biomedical applications due to their large deformation under low driving voltage. In this study, we employed poly(vinyl alcohol)/poly(2-acrylamido-2-methyl-1-propanesulfonic acid) (PVA/PAMPS) blend membranes as semi-interpenetrating polymer networks for ion exchange in IPMC construction. To improve the mechanical and electrical properties of the IPMC, multi-walled carbon nanotubes (MWNT) were added into PVA/PAMPS membranes. The actuator performance of the membranes was measured as a function of their water uptake, ion exchange capacity, ionic conductivity and the amount of MWNT in the membrane. The dispersion quality of the modified MWNT in the PVA/PAMPS membrane was measured using transmission electron microscopy. The cantilever-type IPMC actuator bends under applied voltage and its bending angle and the generative tip force were measured. Under an applied voltage, IPMC with ∼1 wt% MWNT showed the largest deflection and generated the largest blocking tip force compared with those of IPMC with other various amounts of MWNT. These results show that a small addition of MWNT can optimize the actuation performance of IPMC. The result indicates that IPMC with MWNT shows potential for use as biomimetic artificial muscle

  19. Multicavity SCRF calculation of ion hydration energies

    International Nuclear Information System (INIS)

    Diercksen, B.H.F.; Karelson, M.; Tamm, T.

    1994-01-01

    The hydration energies of the proton, hydroxyl ion, and several inorganic ions were calculated using the multicavity self-consistent reaction field (MCa SCRF) method developed for the quantum-mechanical modeling of rotationally or flexible systems in dielectric media. The ionic complexes H 3 O + (H2O) 4 , OH - (H2O) 4 , NH + 4 (H2O) 4 , and Hal - (H2O) 4 , where Hal = F, Cl, or Br, have been studied. Each complex was divided between five spheres, corresponding to the central ion and four water molecules in their first coordination sphere, respectively. Each cavity was surrounded by a polarizable medium with the dielectric permittivity of water at room temperature (80). The ionic hydration energies of ions were divided into specific and nonspecific parts. After accounting for the cavity-formation energy using scaled particle theory, good agreement between the total calculated and experimental hydration energies was obtained for all ions studied

  20. sRNAbench: profiling of small RNAs and its sequence variants in single or multi-species high-throughput experiments

    Czech Academy of Sciences Publication Activity Database

    Barturen, G.; Rueda, A.; Hamberg, M.; Alganza, A.; Lebron, R.; Kotsyfakis, Michalis; Shi, B.-J.; Koppers-Lalic, D.; Hackenberg, M.

    2014-01-01

    Roč. 1, SEP 30 2014 (2014), s. 21-31 ISSN 2084-7173 Institutional support: RVO:60077344 Keywords : microRNA * small RNA * isomiRs * expression profiling * multi-species experiment * webserver Subject RIV: EB - Genetics ; Molecular Biology

  1. Artificial Neural Network Application for Power Transfer Capability and Voltage Calculations in Multi-Area Power System

    Directory of Open Access Journals (Sweden)

    Palukuru NAGENDRA

    2010-12-01

    Full Text Available In this study, the use of artificial neural network (ANN based model, multi-layer perceptron (MLP network, to compute the transfer capabilities in a multi-area power system was explored. The input for the ANN is load status and the outputs are the transfer capability among the system areas, voltage magnitudes and voltage angles at concerned buses of the areas under consideration. The repeated power flow (RPF method is used in this paper for calculating the power transfer capability, voltage magnitudes and voltage angles necessary for the generation of input-output patterns for training the proposed MLP neural network. Preliminary investigations on a three area 30-bus system reveal that the proposed model is computationally faster than the conventional method.

  2. 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

  3. 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.

  4. Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid 4-(2-methoxyethyl)-4-methylmorpholinium trifluorotris(perfluoroethyl)phosphate

    International Nuclear Information System (INIS)

    Wlazło, Michał; Marciniak, Andrzej

    2012-01-01

    Highlights: ► The γ 13 ∞ and K L for 62 solutes in the IL [COC 2 mMOR][FAP] were determined by IGC. ► Partial molar excess thermodynamic functions at infinite dilution were calculated. ► The selectivities and capacities for selected separation problems were calculated. ► LFER system constants as a function of T for [COC 2 mMOR][FAP] were calculated. - Abstract: This paper presents new data on activity coefficients at infinite dilution, γ ∞ for 62 different solutes: alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, and water in the ionic liquid 4-(2-methoxyethyl)-4-methylmorpholinium trifluorotris(perfluoroethyl)phosphate, [COC 2 mMOR][FAP]. The data were determined by inverse gas chromatography at six temperatures from T = 318.15 K to T = 368.15 K. These values were compared with ionic liquid based on the same cation and bis(trifluoromethylsulfonyl)-amide anion, [COC 2 mMOR][NTf 2 ]. Additionally the partial molar excess Gibbs free energies ΔG 1 E,∞ , enthalpies ΔH 1 E,∞ , and entropies ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ ∞ values obtained over the temperatures range. The selectivities and capacities at infinite dilution for hexane/benzene, cyclohexane/benzene, and heptane/thiophene extraction problems were calculated from the γ ∞ to verify the possibility of investigated ionic liquid as an entrainer in liquid–liquid extraction and desulphurization of fuels. Obtained values were compared with literature data of other ionic liquids based on trifluorotris(perfluoroethyl)phosphate and bis(trifluoromethylsulfonyl)-amide anions and industrial solvents: NMP and sulfolane. Also the Abraham solvation parameter model was used for evaluation of the solvation characteristic of the ionic liquid. Linear free energy relationship (LFER) system constants as a function of temperature were calculated.

  5. 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.

  6. Ionic Liquid-Catalyzed Green Protocol for Multi-Component Synthesis of Dihydropyrano[2,3-c]pyrazoles as Potential Anticancer Scaffolds

    Directory of Open Access Journals (Sweden)

    Urja D. Nimbalkar

    2017-09-01

    Full Text Available A series of 6-amino-4-substituted-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles 5a–j were synthesized via one-pot, four-component condensation reactions of aryl aldehydes 1a–j, propanedinitrile (2, hydrazine hydrate (3 and ethyl acetoacetate (4 under solvent-free conditions. We report herein the use of the Brønsted acid ionic liquid (BAIL triethylammonium hydrogen sulphate [Et3NH][HSO4] as catalyst for this multi-component synthesis. Compared with the available reaction methodology, this new method has consistent advantages, including excellent yields, a short reaction time, mild reaction conditions and catalyst reusability. Selected synthesized derivatives were evaluated for in vitro anticancer activity against four human cancer cell lines viz. melanoma cancer cell line (SK-MEL-2, breast cancer cell line(MDA-MB-231, leukemia cancer cell line (K-562 and cervical cancer cell line (HeLa. Compounds 5b, 5d, 5g, 5h and 5j exhibited promising anticancer activity against all selected human cancer cell lines, except HeLa. Molecular docking studies also confirmed 5b and 5d as good lead molecules. An in silico ADMET study of the synthesized anticancer agents indicated good oral drug-like behavior and non-toxic nature.

  7. Ionically cross-linked poly(allylamine) as a stimulus-responsive underwater adhesive: ionic strength and pH effects.

    Science.gov (United States)

    Lawrence, Patrick G; Lapitsky, Yakov

    2015-02-03

    Gel-like coacervates that adhere to both hydrophilic and hydrophobic substrates under water have recently been prepared by ionically cross-linking poly(allylamine) (PAH) with pyrophosphate (PPi) and tripolyphosphate (TPP). Among the many advantages of these underwater adhesives (which include their simple preparation and low cost) is their ability to dissolve on demand when exposed to high or low pH. To further analyze their stimulus-responsive properties, we have investigated the pH and ionic strength effects on the formation, rheology and adhesion of PAH/PPi and PAH/TPP complexes. The ionic cross-linker concentrations needed to form these adhesives decreased with increasing pH and ionic strength (although the complexes ceased to form when the parent solution pH exceeded ca. 8.5; i.e., the effective pKa of PAH). Once formed, their ionic cross-links were most stable (as inferred from their relaxation times) at near-neutral or slightly alkaline pH values (of roughly 6.5-9) and at low ionic strengths. The decrease in ionic cross-link stability within complexes prepared at other pH values and at elevated (150-300 mM) NaCl concentrations diminished both the strength and longevity of adhesion (although, under most conditions tested, the short-term tensile adhesion strengths remained above 10(5) Pa). Additionally, the sensitivity of PAH/PPi and PAH/TPP complexes to ionic strength was demonstrated as a potential route to injectable adhesive design (where spontaneous adhesive formation was triggered via injection of low-viscosity, colloidal PAH/TPP dispersions into phosphate buffered saline). Thus, while the sensitivity of ionically cross-linked PAH networks to pH and ionic strength can weaken their adhesion, it can also impart them with additional functionality, such as minimally invasive, injectable delivery, and ability to form and dissolve their bonds on demand.

  8. Measurements of activity coefficients at infinite dilution of aromatic and aliphatic hydrocarbons, alcohols, and water in the new ionic liquid [EMIM][SCN] using GLC

    International Nuclear Information System (INIS)

    Domanska, Urszula; Marciniak, Andrzej

    2008-01-01

    A new ionic liquid was chosen for the separation of aromatic hydrocarbons from aliphatic hydrocarbons. The activity coefficients at infinite dilution, γ 13 ∞ for 29 solutes: alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, and water in the ionic liquid 1-ethyl-3-methyl-imidazolium thiocyanate [EMIM][SCN] were determined by gas-liquid chromatography at the temperatures from 298.15 K to 368.15 K. The values of the partial molar excess enthalpies at infinite dilution ΔH 1 E,∞ were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The selectivities for the hexane/benzene and cyclohexane/benzene separation problems were calculated from the γ 13 ∞ and compared to the other ionic liquids, NMP and sulfolane, taken from the recent literature. This work demonstrates that with chosen ionic liquid it is possible to separate different organic compounds with the highest selectivity ever published

  9. The influence of particle size and AgNO3 concentration in the ionic exchange process on the fungicidal action of antimicrobial glass

    International Nuclear Information System (INIS)

    Mendes, E.; Piletti, R.; Barichello, T.; Oliveira, C.M.; Kniess, C.T.; Angioletto, E.; Riella, H.G.

    2012-01-01

    Antimicrobial materials have long been used as an effective means of reducing the risks posed to humans by fungi, bacteria and other microorganisms. These materials are essential in environments where cleanliness, comfort and hygiene are the predominate concerns. This work presents preliminary results for the development of a fungicidal vitreous material that is produced by the incorporation of a silver ionic specimen through ionic exchange reactions. Silver ions were incorporated into powdered glass via ionic exchange in an ionic medium containing silver species with different concentrations of AgNO 3 . The fungicidal efficiency of the samples was studied as a function of the AgNO 3 concentration and the particle size of the glass using the agar diffusion test for the microbiological analysis of the fungus species Candida albicans. The samples were examined by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). The experimental results showed that the fungicidal effect was dependent on the AgNO 3 concentration in the ionic exchange medium but was not dependent on the particle size of the glass. - Highlights: ► The fungicidal powder glass presents high potential for application as polymeric additive and others application in the medical area. ► The fungicidal effect was dependent on AgNO3 concentration, but was not dependent on the particle size of the glass. ► The XRD results show that the ionic exchange process promotes the formation of silver crystalline phases with cubic cells.

  10. Asymptotic behaviour of two-point functions in multi-species models

    Directory of Open Access Journals (Sweden)

    Karol K. Kozlowski

    2016-05-01

    Full Text Available We extract the long-distance asymptotic behaviour of two-point correlation functions in massless quantum integrable models containing multi-species excitations. For such a purpose, we extend to these models the method of a large-distance regime re-summation of the form factor expansion of correlation functions. The key feature of our analysis is a technical hypothesis on the large-volume behaviour of the form factors of local operators in such models. We check the validity of this hypothesis on the example of the SU(3-invariant XXX magnet by means of the determinant representations for the form factors of local operators in this model. Our approach confirms the structure of the critical exponents obtained previously for numerous models solvable by the nested Bethe Ansatz.

  11. Multi-instantons and exact results II: specific cases, higher-order effects, and numerical calculations

    International Nuclear Information System (INIS)

    Zinn-Justin, Jean; Jentschura, Ulrich D.

    2004-01-01

    In this second part of the treatment of instantons in quantum mechanics, the focus is on specific calculations related to a number of quantum mechanical potentials with degenerate minima. We calculate the leading multi-instanton contributions to the partition function, using the formalism introduced in the first part of the treatise [Ann. Phys. (N. Y.) (previous issue) (2004)]. The following potentials are considered: (i) asymmetric potentials with degenerate minima, (ii) the periodic cosine potential, (iii) anharmonic oscillators with radial symmetry, and (iv) a specific potential which bears an analogy with the Fokker-Planck equation. The latter potential has the peculiar property that the perturbation series for the ground-state energy vanishes to all orders and is thus formally convergent (the ground-state energy, however, is non-zero and positive). For the potentials (ii), (iii), and (iv), we calculate the perturbative B-function as well as the instanton A-function to fourth order in g. We also consider the double-well potential in detail, and present some higher-order analytic as well as numerical calculations to verify explicitly the related conjectures up to the order of three instantons. Strategies analogous to those outlined here could result in new conjectures for problems where our present understanding is more limited

  12. Selective separation of uranium from nuclear waste solution by bis (2,4,4-trimethylpentyl phosphinic) acid in ionic liquid and molecular diluents: a comparative study

    International Nuclear Information System (INIS)

    Singh, Manpreet; Sengupta, Arijit; Murali, M.S.; Adya, V.C.; Kadam, R.M.

    2016-01-01

    Room temperature ionic liquid has been world-wide considered as the potential 'green' alternatives to the molecular diluents. A comparative study was carried out for studying selective separation of uranium from radioactive waste solution using Bis(2,4,4-trimethylpentyl phosphinic) acid in molecular diluent (xylene) and ionic liquid (C 8 mimNTf 2 ). For ionic liquid based system, the extraction kinetics was found to be slower compared to the molecular diluents. This was attributed to the higher viscosity of ionic liquid. In ionic liquid the extraction occurs with the predominance of 'ion exchange' mechanism through (UO 2 (NO 3 ). 2L) + species, while for xylene based system 'solvation' mechanism predominates at higher feed acidity. The extraction process in ionic liquid was found to be thermodynamically more favoured than in xylene. The nature of the extracted species was found to be different in ionic liquid and xylene as obtained from difference in luminescence emission profiles and lifetime of the extracted complex. Ionic liquid based system was found to be radiolytically more stable than the molecular diluents based solvent system. Na 2 CO 3 solution was found to back extract the uranyl ion almost quantitatively (99.9 %) from the loaded organic phase but overall stripping from ionic liquid phase is comparatively poorer than that of xylene phase. The processing of Simulated High Level Waste (SHLW) of Pressurized Heavy Water Reactor (PHWR) or Research Reactor (RR) origin revealed that bis(2,4,4-trimethylpentyl phosphinic) acid can effectively be used for the preferential extraction of U with better selectivity for ionic liquid phase. But the ion exchange mechanism is one of the disadvantages for its plant scale application. (author)

  13. The formaldehyde budget as seen by a global-scale multi-constraint and multi-species inversion system

    Directory of Open Access Journals (Sweden)

    A. Fortems-Cheiney

    2012-08-01

    Full Text Available For the first time, carbon monoxide (CO and formaldehyde (HCHO satellite retrievals are used together with methane (CH4 and methyl choloroform (CH3CCl3 or MCF surface measurements in an advanced inversion system. The CO and HCHO are respectively from the MOPITT and OMI instruments. The multi-species and multi-satellite dataset inversion is done for the 2005–2010 period. The robustness of our results is evaluated by comparing our posterior-modeled concentrations with several sets of independent measurements of atmospheric mixing ratios. The inversion leads to significant changes from the prior to the posterior, in terms of magnitude and seasonality of the CO and CH4 surface fluxes and of the HCHO production by non-methane volatile organic compounds (NMVOC. The latter is significantly decreased, indicating an overestimation of the biogenic NMVOC emissions, such as isoprene, in the GEIA inventory. CO and CH4 surface emissions are increased by the inversion, from 1037 to 1394 TgCO and from 489 to 529 TgCH4 on average for the 2005–2010 period. CH4 emissions present significant interannual variability and a joint CO-CH4 fluxes analysis reveals that tropical biomass burning probably played a role in the recent increase of atmospheric methane.

  14. Ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate, an efficient solvent for extraction of acetone from aqueous solutions

    International Nuclear Information System (INIS)

    Saien, Javad; Badieh, Marjan Mohammadi Sarab; Norouzi, Mahdi; Salehzadeh, Sadegh

    2015-01-01

    Highlights: • The use of HMIMPF_6 as a green ionic was feasible in the extraction of acetone from water. • The binodal curves were determined by cloud point measurement method. • High level separation factor of acetone between the ionic liquid and water were achieved. • The thermodynamic properties of HMIMPF_6 were obtained by the Density Functional Theory calculations. • The NRTL and UNIQUAC models were applied satisfactorily to correlate the equilibrium data. - Abstract: (Liquid + liquid) equilibrium (LLE) of the chemical system of {water + acetone + 1-Hexyl-3-methylimidazolium hexafluorophosphate (HMIMPF_6) ionic liquid} was studied at different temperatures of (293.2, 298.2 and 303.2) K and under atmospheric pressure of 81.5 kPa. The results show that HMIMPF_6 provides the acetone distribution coefficient and separation factor values within (0.8813 to 1.2351) and (3.0 to 54.4), respectively; indicating the high capability of the ionic liquid for extraction of acetone from aqueous solutions. In most cases, acetone solubility in the ionic liquid is higher than in water, especially at higher solute concentrations. Meanwhile, higher separation factor is relevant to the lower temperature due to lower (water + ionic liquid) miscibility. The consistency of tie line data, at each temperature, was examined with Othmer–Tobias correlation. The values were nicely reproduced with the well-known NRTL and UNIQUAC models. Accordingly, the required thermodynamic properties of HMIMPF_6 were obtained by the Density Functional Theory (DFT) calculations, carried out at the M06/6-311++G"∗"∗ level of theory. The root mean square deviations (RMSD) between experimental and model concentration values were 0.0192 and 0.0255, respectively; indicating close agreement of the both models.

  15. Ionic and viscoelastic mechanisms of a bucky-gel actuator

    Science.gov (United States)

    Kruusamäe, Karl; Sugino, Takushi; Asaka, Kinji

    2015-07-01

    Ionic electromechanically active polymers (IEAPs) are considered attractive candidates for soft, miniature, and lightweight actuators. The bucky-gel actuator is a carbonaceous subtype of IEAP that due to its structure (i.e. two highly porous electrodes sandwiching a thin ion-permeable electrolyte layer) and composition (i.e. being composed of soft porous polymer, carbon nanotubes, and ionic liquid) is very similar to an electric double-layer capacitor. In response to the voltage applied between the electrodes of a bucky-gel actuator, the laminar structure bends. The time domain behavior exhibits, however, a phenomenon called the back-relaxation, i.e., after some time the direction of bending is reversed even though voltage remains constant. In spite of the working mechanism of IEAP actuators being generally attributed to the transport of ions within the soft multilayer system, the specific details remain unclear. A so-called two-carrier model proposes that the bending and subsequent back-relaxation are caused by the relocation of two ionic species having different mobilities as they enter and exit the electrode layers. By adopting the two-carrier model for bucky-gel actuators, we see very good agreement between the mathematical representation and the experimental data of the electromechanical behavior. Furthermore, since the bucky-gel actuator is viscoelastic, we propose to use the time domain response of a blocking force as the key parameter related to the inner ionic mechanism. We also introduce a method to estimate the viscoelastic creep compliance function from the time domain responses for curvature and blocking force. This analysis includes four types of bucky-gel actuators of varying composition and structure.

  16. MULTI - A multigroup or multipoint P{sub 3} programme for calculating thermal neutron spectra in a reactor cell

    Energy Technology Data Exchange (ETDEWEB)

    Matausek, M V [Boris Kidric Institute of Nuclear Sciences Vinca, Beograd (Yugoslavia)

    1968-06-15

    Programme MULTI calculates the space energy distribution of thermal neutrons in a multizone, cylindrical, infinitely long reactor lattice by using the multigroup or multipoint P{sub 3} approximation. This report presents a short description of the algorithm and the programme and gives the instructions for its exploitation. (author)

  17. Multi-podant diglycolamides and room temperature ionic liquid impregnated resins: An excellent combination for extraction chromatography of actinides.

    Science.gov (United States)

    Gujar, R B; Ansari, S A; Verboom, W; Mohapatra, P K

    2016-05-27

    Extraction chromatography resins, prepared by impregnating two multi-podant diglycolamide ligands, viz. diglycolamide-functionalized calix[4]arene (C4DGA) and tripodal diglycolamide (T-DGA) dissolved in the room temperature ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide (RTIL: C4mimTf2N) on Chromosorb-W (an inert solid support), gave excellent results for the removal of trivalent actinides from acidic waste solutions. Distribution coefficient measurements on several metal ions showed selective sorption of Am(III) over hexavalent uranyl ions and other fission product elements such as strontium and cesium. The sorbed metal ions could be efficiently desorbed with a complexing solution containing guanidine carbonate and EDTA buffer. The sorption of Am(III) on both resins followed pseudo-second order rate kinetics with rate constants of 1.37×10(-6) and 6.88×10(-7)g/cpmmin for T-DGA and C4DGA resins, respectively. The metal sorption on both resins indicated the Langmuir monolayer chemisorption phenomenon with Eu(III) sorption capacities of 4.83±0.21 and 0.52±0.05mg per g of T-DGA and C4DGA resins, respectively. The results of column studies show that these resins are of interest for a possible application for the recovery of hazardous trivalent actinides from dilute aqueous solutions. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. 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

  19. Hydrolysis, formation and ionization constants at 250C, and at high temperature-high ionic strength

    International Nuclear Information System (INIS)

    Phillips, S.L.; Phillips, C.A.; Skeen, J.

    1985-02-01

    Thermochemical data for nuclear waste disposal are compiled. The resulting computerized database consists of critically evaluated data on Gibbs energy of formation, enthalpy of formation, entropy and heat capacity of selected substances for about 16 elements at 25 0 C and zero ionic strength. Elements covered are Am, As, Br, C, Cl, F, I, Mo, Np, N, O, P, Pu, Si, Sr, S, and U. Values of these thermodynamic properties were used to calculate equilibrium quotients for hydrolysis, complexation and ionization reactions up to 300 0 C and 3 ionic strength, for selected chemical reactions

  20. 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.

  1. Development of Multi-physics (Multiphase CFD + MCNP) simulation for generic solution vessel power calculation

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung Jun [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Buechler, Cynthia Eileen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-07-17

    The current study aims to predict the steady state power of a generic solution vessel and to develop a corresponding heat transfer coefficient correlation for a Moly99 production facility by conducting a fully coupled multi-physics simulation. A prediction of steady state power for the current application is inherently interconnected between thermal hydraulic characteristics (i.e. Multiphase computational fluid dynamics solved by ANSYS-Fluent 17.2) and the corresponding neutronic behavior (i.e. particle transport solved by MCNP6.2) in the solution vessel. Thus, the development of a coupling methodology is vital to understand the system behavior at a variety of system design and postulated operating scenarios. In this study, we report on the k-effective (keff) calculation for the baseline solution vessel configuration with a selected solution concentration using MCNP K-code modeling. The associated correlation of thermal properties (e.g. density, viscosity, thermal conductivity, specific heat) at the selected solution concentration are developed based on existing experimental measurements in the open literature. The numerical coupling methodology between multiphase CFD and MCNP is successfully demonstrated, and the detailed coupling procedure is documented. In addition, improved coupling methods capturing realistic physics in the solution vessel thermal-neutronic dynamics are proposed and tested further (i.e. dynamic height adjustment, mull-cell approach). As a key outcome of the current study, a multi-physics coupling methodology between MCFD and MCNP is demonstrated and tested for four different operating conditions. Those different operating conditions are determined based on the neutron source strength at a fixed geometry condition. The steady state powers for the generic solution vessel at various operating conditions are reported, and a generalized correlation of the heat transfer coefficient for the current application is discussed. The assessment of multi

  2. In vitro evaluation of single- and multi-strain probiotics: Inter-species inhibition between probiotic strains, and inhibition of pathogens.

    Science.gov (United States)

    Chapman, C M C; Gibson, G R; Rowland, I

    2012-08-01

    Many studies comparing the effects of single- and multi-strain probiotics on pathogen inhibition compare treatments with different concentrations. They also do not examine the possibility of inhibition between probiotic strains with a mixture. We tested the ability of 14 single-species probiotics to inhibit each other using a cross-streak assay, and agar spot test. We then tested the ability of 15 single-species probiotics and 5 probiotic mixtures to inhibit Clostridium difficile, Escherichia coli and S. typhimurium, using the agar spot test. Testing was done with mixtures created in two ways: one group contained component species incubated together, the other group of mixtures was made using component species which had been incubated separately, equalised to equal optical density, and then mixed in equal volumes. Inhibition was observed for all combinations of probiotics, suggesting that when used as such there may be inhibition between probiotics, potentially reducing efficacy of the mixture. Significant inter-species variation was seen against each pathogen. When single species were tested against mixtures, the multi-species preparations displayed significantly (p probiotic species will inhibit each other when incubated together in vitro, in many cases a probiotic mixture was more effective at inhibiting pathogens than its component species when tested at approximately equal concentrations of biomass. This suggests that using a probiotic mixture might be more effective at reducing gastrointestinal infections, and that creating a mixture using species with different effects against different pathogens may have a broader spectrum of action that a single provided by a single strain. Copyright © 2012 Elsevier Ltd. All rights reserved.

  3. 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...

  4. Portlandite content and ionic transport properties of hydrated C3S pastes

    International Nuclear Information System (INIS)

    Henocq, P.; Samson, E.; Marchand, J.

    2012-01-01

    This paper presents the results of a C 3 S paste characterization study. The objective was to determine the parameters needed to model the process of degradation. The experimental study focused on determining the portlandite content and the ionic diffusion coefficients of C 3 S paste. The molar C/S ratio of C–S–H in hydrated C 3 S pastes was also investigated. The portlandite content was determined with an experimental method based on an electron microprobe analysis. This method leads to a portlandite mass content of 24.4 ± 2.3%. The diffusion coefficient of each ionic species was determined by inverse analysis of diffusion test data performed on hydrated C 3 S samples using a multiionic transport model.

  5. 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.

  6. 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.

  7. Computing multi-species chemical equilibrium with an algorithm based on the reaction extents

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2013-01-01

    -negative constrains. The residual function, representing the distance to the equilibrium, is defined from the chemical potential (or Gibbs energy) of the chemical system. Local minimums are potentially avoided by the prioritization of the aqueous reactions with respect to the heterogeneous reactions. The formation......A mathematical model for the solution of a set of chemical equilibrium equations in a multi-species and multiphase chemical system is described. The computer-aid solution of model is achieved by means of a Newton-Raphson method enhanced with a line-search scheme, which deals with the non...... and release of gas bubbles is taken into account in the model, limiting the concentration of volatile aqueous species to a maximum value, given by the gas solubility constant.The reaction extents are used as state variables for the numerical method. As a result, the accepted solution satisfies the charge...

  8. Volatile times for the very first ionic liquid: understanding the vapor pressures and enthalpies of vaporization of ethylammonium nitrate.

    Science.gov (United States)

    Emel'yanenko, Vladimir N; Boeck, Gisela; Verevkin, Sergey P; Ludwig, Ralf

    2014-09-08

    A hundred years ago, Paul Walden studied ethyl ammonium nitrate (EAN), which became the first widely known ionic liquid. Although EAN has been investigated extensively, some important issues still have not been addressed; they are now tackled in this communication. By combining experimental thermogravimetric analysis with time of flight mass spectrometry (TGA-ToF-MS) and transpiration method with theoretical methods, we clarify the volatilisation of EAN from ambient to elevated temperatures. It was observed that up to 419 K, EAN evaporates as contact-ion pairs leading to very low vapour pressures of a few Pascal. Starting from 419 K, the decomposition to nitric acid and ethylamine becomes more thermodynamically favourable than proton transfer. This finding was supported by DFT calculations, which provide the free energies of all possible gas-phase species, and show that neutral molecules dominate over ion pairs above 500 K, an observation that is in nearly prefect agreement with the experimental boiling point of 513 K. This result is crucial for the ongoing practical applications of protic ionic liquids such as electrolytes for batteries and fuel cells because, in contrast to high-boiling conventional solvents, EAN exhibits no significant vapour pressure below 419 K and this property fulfils the requirements for the thermal behaviour of safe electrolytes. Overall, EAN shows the same barely measurable vapour pressures as typical aprotic ionic liquids at temperatures only 70 K lower. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Complexation of vanadium (v) with alanine in different ionic strength

    International Nuclear Information System (INIS)

    Garib, F.; Zare, K.; Fekri, H

    2002-01-01

    The formation constants of species formed in the system H ++ alanine and VO 2 + alanine have be determined in aqueous solution for 1.0 3 NaCIO 4 ,using a combination of pramiracetam and spectrophotometric techniques. The compositions of the formed complexes and their stability constants were determined ny curve fitting method and it was shown that di oxovanadium(V) forms two mononuclear 1:1 and 1:2 species with alanine of the type VO 2 L and VO 2 L 2 The protonation constant of the amino group of alanine has been determined using a computer program which employ a least-squares method. The defence of the protonation of alanine and the stability constant of the species on ionic strength are described by a Debby-huckel type equation

  10. Multi-species trace gas sensing with dual-wavelength QCLs

    Science.gov (United States)

    Hundt, P. Morten; Tuzson, Béla; Aseev, Oleg; Liu, Chang; Scheidegger, Philipp; Looser, Herbert; Kapsalidis, Filippos; Shahmohammadi, Mehran; Faist, Jérôme; Emmenegger, Lukas

    2018-06-01

    Instrumentation for environmental monitoring of gaseous pollutants and greenhouse gases tends to be complex, expensive, and energy demanding, because every compound measured relies on a specific analytical technique. This work demonstrates an alternative approach based on mid-infrared laser absorption spectroscopy with dual-wavelength quantum cascade lasers (QCLs). The combination of two dual- and one single-DFB QCL yields high-precision measurements of CO (0.08 ppb), CO2 (100 ppb), NH3 (0.02 ppb), NO (0.4 ppb), NO2 (0.1 ppb), N2O (0.045 ppb), and O3 (0.11 ppb) simultaneously in a compact setup (45 × 45 cm2). The lasers are driven time-multiplexed in intermittent continuous wave mode with a repetition rate of 1 kHz. The individual spectra are real-time averaged (1 s) by an FPGA-based data acquisition system. The instrument was assessed for environmental monitoring and benchmarked with reference instrumentation to demonstrate its potential for compact multi-species trace gas sensing.

  11. 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.

  12. 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

  13. Neptunium(V) Adsorption to Bacteria at Low and High Ionic Strength

    Science.gov (United States)

    Ams, D.; Swanson, J. S.; Reed, D. T.

    2010-12-01

    Np(V) is expected to be the predominant oxidation state of neptunium in aerobic natural waters. Np(V), as the NpO2+ aquo and associated complexed species, is readily soluble, interacts weakly with geologic media, and has a high redox stability under a relatively wide range of subsurface conditions. These chemical properties, along with a long half-life make it a primary element of concern regarding long-term nuclear waste storage and subsurface containment. The fate and transport of neptunium in the environment may be influenced by adsorption onto bacterial surfaces. The adsorption of neptunium to bacterial surfaces ties the mobility of the contaminant to the mobility of the bacterium. In this study, the adsorption of the neptunyl (NpO2+) ion was evaluated at low ionic strength on a common soil bacterium and at high ionic strength on a halophilic bacterium isolated from a briny groundwater near the Waste Isolation Pilot Plant (WIPP) in southeast New Mexico. Adsorption experiments were performed in batch reactors as a function of pH, ionic strength, and bacteria/Np mass ratio. Np(V) adsorption was modeled using a surface complexation approach with the mathematical program FITEQL to determine functional group specific binding constants. The data from acid and base titrations of the bacteria used were also modeled to estimate the concentrations and deprotonation constants of discrete bacterial surface functional groups. Bacterial functional group characteristics and Np(V) adsorption behavior between the soil bacterium and the halophilic bacterium were compared. These results highlight key similarities and differences in actinide adsorption behavior in environments of significantly different ionic strength. The observed adsorption behavior may be linked to similarities and differences in the characteristics of the moieties between the cell walls of common gram-negative soil and halophilic bacteria. Moreover, differences in adsorption behavior may also reflect ionic

  14. Neptunium(V) adsorption to bacteria at low and high ionic strength

    International Nuclear Information System (INIS)

    Ams, David A.; Swanson, Juliet S.; Reed, Donald T.; Fein, Jeremy B.

    2010-01-01

    Np(V) is expected to be the predominant oxidation state of neptunium in aerobic natural waters. Np(V), as the NpO 2 + aquo and associated complexed species, is readily soluble, weakly interacting with geologic media, and has a high redox stability under a relatively wide range of subsurface conditions. These chemical properties, along with a long half-life make it a primary element of concern regarding long-term nuclear waste storage and subsurface contaminant. The fate and transport of neptunium in the environment may be influenced by adsorption onto bacterial surfaces. The adsorption of neptunium to bacterial surfaces ties the mobility of the contaminant to the mobility of the bacterium. In this study, the adsorption of the neptunyl (NpO 2 + ) ion was evaluated at low ionic strength on a common soil bacterium and at high ionic strength on a halophilic bacterium isolated from a briny groundwater near the Waste Isolation Pilot Plant (WIPP) in southeast New Mexico. Adsorption experiments were performed in batch reactors as a function of pH, ionic strength, and bacterialNp mass ratio. Np(V) adsorption was modeled using a surface complexation approach with the mathematical program FITEQL to determine functional group specific binding constants. The data from acid and base titrations of the bacteria were also modeled to estimate the concentrations and deprotonation constants of discrete bacterial surface functional groups. Bacterial functional group characteristics and Np(V) adsorption behavior between the soil bacterium and the halophilic bacterium were compared. These results highlight the key similarities and differences in actinide adsorption behavior in environments of significantly different ionic strength. Similarities in adsorption behavior may be linked to similarities in the characteristics of the moieties between all bacterial cell walls. Differences in adsorption behavior may reflect differences in ionic strength effects, rather than differences in bacteria

  15. Neptunium(V) adsorption to bacteria at low and high ionic strength

    Energy Technology Data Exchange (ETDEWEB)

    Ams, David A [Los Alamos National Laboratory; Swanson, Juliet S [Los Alamos National Laboratory; Reed, Donald T [Los Alamos National Laboratory; Fein, Jeremy B [UNIV OF NOTRE DAME

    2010-12-08

    Np(V) is expected to be the predominant oxidation state of neptunium in aerobic natural waters. Np(V), as the NpO{sub 2}{sup +} aquo and associated complexed species, is readily soluble, weakly interacting with geologic media, and has a high redox stability under a relatively wide range of subsurface conditions. These chemical properties, along with a long half-life make it a primary element of concern regarding long-term nuclear waste storage and subsurface contaminant. The fate and transport of neptunium in the environment may be influenced by adsorption onto bacterial surfaces. The adsorption of neptunium to bacterial surfaces ties the mobility of the contaminant to the mobility of the bacterium. In this study, the adsorption of the neptunyl (NpO{sub 2}{sup +}) ion was evaluated at low ionic strength on a common soil bacterium and at high ionic strength on a halophilic bacterium isolated from a briny groundwater near the Waste Isolation Pilot Plant (WIPP) in southeast New Mexico. Adsorption experiments were performed in batch reactors as a function of pH, ionic strength, and bacterialNp mass ratio. Np(V) adsorption was modeled using a surface complexation approach with the mathematical program FITEQL to determine functional group specific binding constants. The data from acid and base titrations of the bacteria were also modeled to estimate the concentrations and deprotonation constants of discrete bacterial surface functional groups. Bacterial functional group characteristics and Np(V) adsorption behavior between the soil bacterium and the halophilic bacterium were compared. These results highlight the key similarities and differences in actinide adsorption behavior in environments of significantly different ionic strength. Similarities in adsorption behavior may be linked to similarities in the characteristics of the moieties between all bacterial cell walls. Differences in adsorption behavior may reflect differences in ionic strength effects, rather than

  16. 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

  17. Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

    International Nuclear Information System (INIS)

    Yu, Hua-Gen

    2015-01-01

    We report a rigorous full dimensional quantum dynamics algorithm, the multi-layer Lanczos method, for computing vibrational energies and dipole transition intensities of polyatomic molecules without any dynamics approximation. The multi-layer Lanczos method is developed by using a few advanced techniques including the guided spectral transform Lanczos method, multi-layer Lanczos iteration approach, recursive residue generation method, and dipole-wavefunction contraction. The quantum molecular Hamiltonian at the total angular momentum J = 0 is represented in a set of orthogonal polyspherical coordinates so that the large amplitude motions of vibrations are naturally described. In particular, the algorithm is general and problem-independent. An application is illustrated by calculating the infrared vibrational dipole transition spectrum of CH based on the ab initio T8 potential energy surface of Schwenke and Partridge and the low-order truncated ab initio dipole moment surfaces of Yurchenko and co-workers. A comparison with experiments is made. The algorithm is also applicable for Raman polarizability active spectra

  18. Practical aspects and applications of the biological effective dose three-dimensional calculation for multi-phase radiotherapy treatment plans

    Science.gov (United States)

    Kauweloa, Kevin Ikaika

    The approximate BED (BEDA) is calculated for multi-phase cases due to current treatment planning systems (TPSs) being incapable of performing BED calculations. There has been no study on the mathematical accuracy and precision of BEDA relative to the true BED (BEDT), and how that might negatively impact patient care. The purpose of the first aim was to study the mathematical accuracy and precision in both hypothetical and clinical situations, while the next two aims were to create multi-phase BED optimization ideas for both multi-target liver stereotactic body radiation therapy (SBRT) cases, and gynecological cases where patients are treated with high-dose rate (HDR) brachytherapy along with external beam radiotherapy (EBRT). MATLAB algorithms created for this work were used to mathematically analyze the accuracy and precision of BEDA relative to BEDT in both hypothetical and clinical situations on a 3D basis. The organs-at-risk (OARs) of ten head & neck and ten prostate cancer patients were studied for the clinical situations. The accuracy of BEDA was shown to vary between OARs as well as between patients. The percentage of patients with an overall BEDA percent error less than 1% were, 50% for the Optic Chiasm and Brainstem, 70% for the Left and Right Optic Nerves, as well as the Rectum and Bladder, and 80% for the Normal Brain and Spinal Cord. As seen for each OAR among different patients, there were always cases where the percent error was greater than 1%. This is a cause for concern since the goal of radiation therapy is to reduce the overall uncertainty of treatment, and calculating BEDA distributions increases the treatment uncertainty with percent errors greater than 1%. The revealed inaccuracy and imprecision of BEDA supports the argument to use BEDT. The multi-target liver study involved applying BEDT in order to reduce the number of dose limits to one rather than have one for each fractionation scheme in multi-target liver SBRT treatments. A BEDT limit

  19. Multiple functions of the crustacean gill: osmotic/ionic regulation, acid-base balance, ammonia excretion, and bioaccumulation of toxic metals

    Science.gov (United States)

    Henry, Raymond P.; Lucu, Čedomil; Onken, Horst; Weihrauch, Dirk

    2012-01-01

    The crustacean gill is a multi-functional organ, and it is the site of a number of physiological processes, including ion transport, which is the basis for hemolymph osmoregulation; acid-base balance; and ammonia excretion. The gill is also the site by which many toxic metals are taken up by aquatic crustaceans, and thus it plays an important role in the toxicology of these species. This review provides a comprehensive overview of the ecology, physiology, biochemistry, and molecular biology of the mechanisms of osmotic and ionic regulation performed by the gill. The current concepts of the mechanisms of ion transport, the structural, biochemical, and molecular bases of systemic physiology, and the history of their development are discussed. The relationship between branchial ion transport and hemolymph acid-base regulation is also treated. In addition, the mechanisms of ammonia transport and excretion across the gill are discussed. And finally, the toxicology of heavy metal accumulation via the gill is reviewed in detail. PMID:23162474

  20. Correlation and prediction of osmotic coefficient and water activity of aqueous electrolyte solutions by a two-ionic parameter model

    International Nuclear Information System (INIS)

    Pazuki, G.R.

    2005-01-01

    In this study, osmotic coefficients and water activities in aqueous solutions have been modeled using a new approach based on the Pitzer model. This model contains two physically significant ionic parameters regarding ionic solvation and the closest distance of approach between ions in a solution. The proposed model was evaluated by estimating the osmotic coefficients of nine electrolytes in aqueous solutions. The obtained results showed that the model is suitable for predicting the osmotic coefficients in aqueous electrolyte solutions. Using adjustable parameters, which have been calculated from regression between the experimental osmotic coefficient and the results of this model, the water activity coefficients of aqueous solutions were calculated. The average absolute relative deviations of the osmotic coefficients between the experimental data and the calculated results were in agreement

  1. Antimicrobial activity and cytotoxicity of piperazinium- and guanidinium-based ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Jing; Zhang, Shanshan; Dai, Yitong; Lu, Xiaoxing; Lei, Qunfang; Fang, Wenjun, E-mail: qflei@zju.edu.cn

    2016-04-15

    Highlights: • Twelve piperazinium- and guanidinium-based ionic liquids were synthesized and characterized. • Antimicrobial activities of the ionic liquids against E. coli and S. aureus were investigated. • Cytotoxicity on the rat C6 glioma cells (C6) and human embryonic kidney cells (HEK-293) were evaluated. • The ionic liquids with the [BF{sub 4}]{sup −} anion and with benzene ring on cation exhibit relatively high toxicity. - Abstract: Twelve piperazinium- and guanidinium-based ionic liquids (ILs) were synthesized, and characterized by {sup 1}H nuclear magnetic resonance (NMR), thermal gravimetric analyzer (TGA) and differential scanning calorimetry (DSC). The antimicrobial activity and cytotoxicity have been investigated to provide the information whether the newly synthesized ILs are toxic or not. The antimicrobial effects of these ILs on gram negative and gram positive bacteria are evaluated on the basis of the minimum inhibitory concentration (MIC) measurements. The membrane damages of bacteria in the presence of ILs are observed by scanning electron microscopy (SEM). The cytotoxicity data of the ILs on HEK-293 and C6 cells are obtained by MTT cell viability assay. The disruption of cell cycle is analyzed by the flow cytometry. The results show that most of the ILs exhibit low toxicity, and the ILs with tetrafluoroborate anion and with benzene ring on cation are the species with relatively high toxicity among the studied ILs. The fundamental data and results can provide some useful information for the further studies and applications of the ILs.

  2. Antimicrobial activity and cytotoxicity of piperazinium- and guanidinium-based ionic liquids

    International Nuclear Information System (INIS)

    Yu, Jing; Zhang, Shanshan; Dai, Yitong; Lu, Xiaoxing; Lei, Qunfang; Fang, Wenjun

    2016-01-01

    Highlights: • Twelve piperazinium- and guanidinium-based ionic liquids were synthesized and characterized. • Antimicrobial activities of the ionic liquids against E. coli and S. aureus were investigated. • Cytotoxicity on the rat C6 glioma cells (C6) and human embryonic kidney cells (HEK-293) were evaluated. • The ionic liquids with the [BF_4]"− anion and with benzene ring on cation exhibit relatively high toxicity. - Abstract: Twelve piperazinium- and guanidinium-based ionic liquids (ILs) were synthesized, and characterized by "1H nuclear magnetic resonance (NMR), thermal gravimetric analyzer (TGA) and differential scanning calorimetry (DSC). The antimicrobial activity and cytotoxicity have been investigated to provide the information whether the newly synthesized ILs are toxic or not. The antimicrobial effects of these ILs on gram negative and gram positive bacteria are evaluated on the basis of the minimum inhibitory concentration (MIC) measurements. The membrane damages of bacteria in the presence of ILs are observed by scanning electron microscopy (SEM). The cytotoxicity data of the ILs on HEK-293 and C6 cells are obtained by MTT cell viability assay. The disruption of cell cycle is analyzed by the flow cytometry. The results show that most of the ILs exhibit low toxicity, and the ILs with tetrafluoroborate anion and with benzene ring on cation are the species with relatively high toxicity among the studied ILs. The fundamental data and results can provide some useful information for the further studies and applications of the ILs.

  3. Thermophysical properties of ionic liquid {1-butyl-3-methylimidazolium bromide [bmim][Br] in alkoxyalkanols + water} mixtures at different temperatures

    International Nuclear Information System (INIS)

    Pal, Amalendu; Kumar, Harsh; Kumar, Bhupinder; Sharma, Pooja; Kaur, Kirtanjot

    2013-01-01

    Highlights: ► Densities and speeds of sound of alkoxyalkanols in [bmim][Br]. ► Synthesis of room temperature ionic liquid [bmim][Br]. ► Partial molar volumes and compressibility of transfer. ► Apparent molar expansivities and the Hepler’s constant were calculated. ► Solute–solute and solute–solvent interactions and the structural changes of the solutes. - Abstract: The interactions of alkoxyalkanols with the ionic liquid 1-butyl-3-methylimidazolium bromide [bmim][Br] as a function of temperature were investigated by combination of volumetric and acoustic methods. The density, ρ, and speed of sound, u, of ethylene glycol monomethyl ether, diethylene glycol monomethyl ether, and triethylene glycol monomethyl ether (0.00–1.01 mol·kg −1 ) in aqueous 1-butyl-3-methylimidazolium bromide solutions ranging from pure water to 0.29 mass% of ionic liquid have been measured at T = (288.15, 298.15 and 308.15) K and atmospheric pressure. The apparent molar volume (V φ ) and adiabatic compressibility (K φ,S ) of alkoxyalkanols in aqueous ionic liquid solution were determined at the measured temperatures. The partial molar volume (V φ 0 ) and partial molar adiabatic compressibility (K φ 0 ) of alkoxyalkanols at infinite dilution were evaluated. Transfer volumes (ΔV φ 0 ) and transfer adiabatic compressibility (ΔK φ 0 ) at infinite dilution from water to aqueous ionic liquid solution were also calculated. The temperature dependence of the apparent molar volume was used to calculate apparent molar expansivity (φ E 0 ) and the Hepler’s constant values, (∂ 2 V φ 0 /∂T 2 ). The results were explained on the basis of competing patterns of interactions of co-solvent and the solute.

  4. Pressure effect on ionic conductivity in yttrium-oxide-doped single-crystal zirconium oxide

    International Nuclear Information System (INIS)

    Park, E.T.; Park, J.H.

    1998-06-01

    In this study, the authors investigated the effect of pressure on the ionic conductivity of a 9.5 mol% yttria-stabilized zirconia (YSZ) single crystal. The experiment was conducted in the elastic region, and the oxygen ion transport number was unity (t ion > 0.99999). A conventional four-probe DC method was used to measure the ionic conductivity of the rectangular-shaped sample under uniaxial pressures up to 600 atm at 750 C in air. Measured ionic conductivity decreased as applied pressure increased. Based on henry Eyring's absolute reaction rate theory, which states that the calculated activation volume has a positive value (ΔV 2 = 2.08 cm 3 /mol of O -2 ) for oxygen ion transport in the fluoride cubic lattice, they concluded that the results they obtained could be explained by an oxygen ion transport mechanism. This mechanism can explain the fact that the interionic distance increases during oxygen ion transport from one unit cell to neighboring unit cells

  5. Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations.

    Science.gov (United States)

    Bandura, A V; Evarestov, R A; Lukyanov, S I

    2014-07-28

    A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the structures which are difficult to find only by ab initio calculations. For nanotube folding we have used (1) the 3-plane fluorite TiO2 layer; (2) the anatase (101) 6-plane layer; (3) the rutile (110) 6-plane layer; and (4) the 6-plane layer with lepidocrocite morphology. The symmetry of the resulting single-walled nanotubes is significantly lower than the symmetry of initial coaxial cylindrical double- or triple-walled nanotubes. These merged nanotubes acquire higher stability in comparison with the initial multi-walled nanotubes. The wall thickness of the merged nanotubes exceeds 1 nm and approaches the corresponding parameter of the experimental patterns. The present investigation demonstrates that the merged nanotubes can integrate the two different crystalline phases in one and the same wall structure.

  6. Construction of a carbon ionic liquid paste electrode based on multi-walled carbon nanotubes-synthesized Schiff base composite for trace electrochemical detection of cadmium

    International Nuclear Information System (INIS)

    Afkhami, Abbas; Khoshsafar, Hosein; Bagheri, Hasan; Madrakian, Tayyebeh

    2014-01-01

    A simple, highly sensitive and selective carbon nanocomposite electrode has been developed for the electrochemical trace determination of cadmium. This sensor was designed by incorporation of multi-walled carbon nanotubes (MWCNTs) and a new synthesized Schiff base into the carbon paste ionic liquid electrode (CPE IL ) which provides remarkably improved sensitivity and selectivity for the electrochemical stripping assay of Cd(II). The detection limit of the method was found to be 0.08 μg L −1 (S/N = 3) that is lower than the maximum contaminant level of Cd(II) allowed by the Environmental Protection Agency (EPA) in standard drinking waters. The proposed electrode exhibits good applicability for monitoring Cd(II) in various real samples. - Highlights: • A new nanocomposite was prepared and applied to the modification of CPE. • The prepared nanocomposite was characterized by scanning electron microscopy. • The electrode was used to the rapid and selective determination of Cd(II)

  7. Ionic conductivity in aqueous solutions: deuterium isotope effect

    International Nuclear Information System (INIS)

    Samanta, Alok; Ghosh, Swapan K.

    1997-01-01

    A simple theoretical investigation of the calculation of ionic conductivity in aqueous solution is presented. The dipolar hard sphere model for the solvent which has been successful elsewhere has been employed here and it has been possible to reproduce the experimental results quite accurately for both water and heavy water using only two parameters. In a more detailed theoretical approach one should employ better models for water with proper account of its vibrations, liberations and also hydrogen bonding. It is also of interest to study the temperature effect and the concentration dependence of the conductivity. The time-dependent friction can also be calculated from the present formalism and be used for the study of isotope effect in proton transfer reactions or other aspects of chemical dynamics

  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. 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.

  10. Climate Change Sensitivity of Multi-Species Afforestation in Semi-Arid Benin

    Directory of Open Access Journals (Sweden)

    Florent Noulèkoun

    2018-06-01

    Full Text Available The early growth stage is critical in the response of trees to climate change and variability. It is not clear, however, what climate metrics are best to define the early-growth sensitivity in assessing adaptation strategies of young forests to climate change. Using a combination of field experiments and modelling, we assessed the climate sensitivity of two promising afforestation species, Jatropha curcas L. and Moringa oleifera Lam., by analyzing their predicted climate–growth relationships in the initial two years after planting on degraded cropland in the semi-arid zone of Benin. The process-based WaNuLCAS model (version 4.3, World Agroforestry Centre, Bogor, Indonesia was used to simulate aboveground biomass growth for each year in the climate record (1981–2016, either as the first or as the second year of tree growth. Linear mixed models related the annual biomass growth to climate indicators, and climate sensitivity indices quantified climate–growth relationships. In the first year, the length of dry spells had the strongest effect on tree growth. In the following year, the annual water deficit and length of dry season became the strongest predictors. Simulated rooting depths greater than those observed in the experiments enhanced biomass growth under extreme dry conditions and reduced sapling sensitivity to drought. Projected increases in aridity implied significant growth reduction, but a multi-species approach to afforestation using species that are able to develop deep-penetrating roots should increase the resilience of young forests to climate change. The results illustrate that process-based modelling, combined with field experiments, can be effective in assessing the climate–growth relationships of tree species.

  11. 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)

  12. Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.

    Science.gov (United States)

    Zahn, Stefan; MacFarlane, Douglas R; Izgorodina, Ekaterina I

    2013-08-28

    We present high-level benchmark calculations of interaction energies of 236 ion pair structures of ionic liquids constituting a new IL-2013 set. 33 different approaches using various basis sets are validated against these benchmark data. Overall, traditional functionals like B3LYP, without an explicit dispersion correction, should be avoided when investigating ionic liquids. We can recommend the third version of Grimme's empirical dispersion correction (DFT-D3) and the LC-BOP functional, as well as most functionals of the Minnesota family of the M0X type. Our results highlight the importance of diffuse basis set functions for the accurate prediction of the IL energetics using any DFT functional. The best combination of reasonable accuracy and reasonable cost was found to be the M06-L functional in combination with the 6-31++G** basis set, producing a remarkable mean absolute deviation of only 4.2 kJ mol(-1) and a maximum deviation of -12.5 kJ mol(-1). Second-order Møller-Plesset perturbation theory (MP2) in combination with counterpoise-corrected triple-ζ basis sets can also be recommended for reliable calculations of energetics of ionic liquids.

  13. A graphical user interface (GUI) toolkit for the calculation of three-dimensional (3D) multi-phase biological effective dose (BED) distributions including statistical analyses.

    Science.gov (United States)

    Kauweloa, Kevin I; Gutierrez, Alonso N; Stathakis, Sotirios; Papanikolaou, Niko; Mavroidis, Panayiotis

    2016-07-01

    A toolkit has been developed for calculating the 3-dimensional biological effective dose (BED) distributions in multi-phase, external beam radiotherapy treatments such as those applied in liver stereotactic body radiation therapy (SBRT) and in multi-prescription treatments. This toolkit also provides a wide range of statistical results related to dose and BED distributions. MATLAB 2010a, version 7.10 was used to create this GUI toolkit. The input data consist of the dose distribution matrices, organ contour coordinates, and treatment planning parameters from the treatment planning system (TPS). The toolkit has the capability of calculating the multi-phase BED distributions using different formulas (denoted as true and approximate). Following the calculations of the BED distributions, the dose and BED distributions can be viewed in different projections (e.g. coronal, sagittal and transverse). The different elements of this toolkit are presented and the important steps for the execution of its calculations are illustrated. The toolkit is applied on brain, head & neck and prostate cancer patients, who received primary and boost phases in order to demonstrate its capability in calculating BED distributions, as well as measuring the inaccuracy and imprecision of the approximate BED distributions. Finally, the clinical situations in which the use of the present toolkit would have a significant clinical impact are indicated. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  14. A Molecular Dynamics Study on Selective Cation Depletion from an Ionic Liquid Droplet under an Electric Field

    Science.gov (United States)

    Yang, Yudong; Ahn, Myungmo; Im, Dojin; Oh, Jungmin; Kang, Inseok

    2017-11-01

    General electrohydrodynamic behavior of ionic liquid droplets under an electric field is investigated using MD simulations. Especially, a unique behavior of ion depletion of an ionic liquid droplet under a uniform electric field is studied. Shape deformation due to electric stress and ion distributions inside the droplet are calculated to understand the ionic motion of imidazolium-based ionic liquid droplets with 200 ion pairs of 2 kinds of ionic liquids: EMIM-NTf2 and EMIM-ES. The intermolecular force between cations and anions can be significantly different due to the nature of the structure and charge distribution of the ions. Together with an analytical interpretation of the conducting droplet in an electric field, the MD simulation successfully explains the mechanism of selective ion depletion of an ionic liquid droplet in an electric field. The selective ion depletion phenomenon has been adopted to explain the experimentally observed retreating motion of a droplet in a uniform electric field. The effect of anions on the cation depletion phenomenon can be accounted for from a direct approach to the intermolecular interaction. This research was supproted by the National Research Foundation of Korea (NRF) Grant funded by the Korea government (MSIP) (No. 2017R1D1A1B05035211).

  15. Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

    Science.gov (United States)

    Appelo, C. A. J.; Parkhurst, D. L.; Post, V. E. A.

    2014-01-01

    Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich-Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson-Kirkham-Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye-Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich-Rosenfeld equation were fitted by least-squares on measured solution densities. The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng-Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the

  16. Non-equilibrium quantum dynamics of ultra-cold atomic mixtures: the multi-layer multi-configuration time-dependent Hartree method for bosons

    International Nuclear Information System (INIS)

    Krönke, Sven; Cao, Lushuai; Schmelcher, Peter; Vendrell, Oriol

    2013-01-01

    We develop and apply the multi-layer multi-configuration time-dependent Hartree method for bosons, which represents an ab initio method for investigating the non-equilibrium quantum dynamics of multi-species bosonic systems. Its multi-layer feature allows for tailoring the wave function ansatz to describe intra- and inter-species correlations accurately and efficiently. To demonstrate the beneficial scaling and efficiency of the method, we explored the correlated tunneling dynamics of two species with repulsive intra- and inter-species interactions, to which a third species with vanishing intra-species interaction was weakly coupled. The population imbalances of the first two species can feature a temporal equilibration and their time evolution significantly depends on the coupling to the third species. Bosons of the first and second species exhibit a bunching tendency, whose strength can be influenced by their coupling to the third species. (paper)

  17. Features of non-congruent phase transition in modified Coulomb model of the binary ionic mixture

    International Nuclear Information System (INIS)

    Stroev, N E; Iosilevskiy, I L

    2016-01-01

    Non-congruent gas-liquid phase transition (NCPT) have been studied previously in modified Coulomb model of a binary ionic mixture C(+6) + O(+8) on a uniformly compressible ideal electronic background /BIM(∼)/. The features of NCPT in improved version of the BIM(∼) model for the same mixture on background of non-ideal electronic Fermi-gas and comparison it with the previous calculations are the subject of present study. Analytical fits for Coulomb corrections to equation of state of electronic and ionic subsystems were used in present calculations within the Gibbs-Guggenheim conditions of non-congruent phase equilibrium. Parameters of critical point-line were calculated on the entire range of proportions of mixed ions 0 < X < 1. Strong “distillation” effect was found for NCPT in the present BIM(∼) model. Just similar distillation was obtained in the variant of NCPT in dense nuslear matter. The absence of azeotropic compositions was revealed in studied variants of BIM(∼) in contrast to an explicit existence of the azeotropic compositions for the NCPT in chemically reacting plasmas and in astrophysical applications. (paper)

  18. Features of non-congruent phase transition in modified Coulomb model of the binary ionic mixture

    Science.gov (United States)

    Stroev, N. E.; Iosilevskiy, I. L.

    2016-11-01

    Non-congruent gas-liquid phase transition (NCPT) have been studied previously in modified Coulomb model of a binary ionic mixture C(+6) + O(+8) on a uniformly compressible ideal electronic background /BIM(∼)/. The features of NCPT in improved version of the BIM(∼) model for the same mixture on background of non-ideal electronic Fermi-gas and comparison it with the previous calculations are the subject of present study. Analytical fits for Coulomb corrections to equation of state of electronic and ionic subsystems were used in present calculations within the Gibbs-Guggenheim conditions of non-congruent phase equilibrium. Parameters of critical point-line were calculated on the entire range of proportions of mixed ions 0 distillation” effect was found for NCPT in the present BIM(∼) model. Just similar distillation was obtained in the variant of NCPT in dense nuslear matter. The absence of azeotropic compositions was revealed in studied variants of BIM(∼) in contrast to an explicit existence of the azeotropic compositions for the NCPT in chemically reacting plasmas and in astrophysical applications.

  19. Modeling multicomponent ionic transport in groundwater with IPhreeqc coupling: Electrostatic interactions and geochemical reactions in homogeneous and heterogeneous domains

    DEFF Research Database (Denmark)

    Muniruzzaman, Muhammad; Rolle, Massimo

    2016-01-01

    is coupled with the geochemical code PHREEQC-3 by utilizing the IPhreeqc module, thus enabling to perform the geochemical calculations included in the PHREEQC's reaction package. The multicomponent reactive transport code is benchmarked with different 1-D and 2-D transport problems. Successively...... the electrostatic interactions during transport of charged ions in physically and chemically heterogeneous porous media. The modeling approach is based on the local charge balance and on the description of compound-specific and spatially variable diffusive/dispersive fluxes. The multicomponent ionic transport code......, conservative and reactive transport examples are presented to demonstrate the capability of the proposed model to simulate transport of charged species in heterogeneous porous media with spatially variable physical and chemical properties. The results reveal that the Coulombic cross-coupling between dispersive...

  20. Solubility and first hydrolysis constants of europium at different ionic strength and 303 K

    International Nuclear Information System (INIS)

    Ramirez-Garcia, J.J.; Jimenez-Reyes, M.; Lopez-Gonzalez, H.; Autonoma Metropolitana-Iztapalapa Univ., Mexico City; Solache-Rios, M.; Fernandez-Ramirez, E.; Centro Interamericano de Recursos del Agua, Toluca; Rojas-Hernandez, A.

    2003-01-01

    The solubility of europium at 0.02M, 0.1M and 0.7M NaClO 4 ionic strength solutions was determined by a radiometric method and pEu s -pC H diagrams were obtained. Hydrolysis constants were also determined at the same ionic strengths by pH titration and the values found were log *β 1 -7.68±0.11, -8.07±0.10 and -8.20±0.11. The log K sp values were -23.5±0.2, -22.7±0.2 and -21.9±0.2 for 0.02M, 0.1M and 0.7M NaClO 4 ionic strengths, respectively, at 303 K under CO 2 -free conditions and the extrapolated value at zero ionic strength was log K sp 0 = -24.15. The working pC H ranges for the calculation of the hydrolysis constants were selected from the pEu s -pC H diagrams in the region where precipitation of europium oxide or hydroxide was less than 20%. Europium removal from aqueous solutions with zeolites was explored. (author)

  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. Solubility of carbon dioxide in the ionic liquid 1-ethyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate

    NARCIS (Netherlands)

    Althuluth, M.A.M.; Mota Martinez, M.T.; Kroon, M.C.; Peters, C.J.

    2012-01-01

    Recently, the use of ionic liquids (ILs) for gas separation processes has attracted much attention because of the high solubility of different gaseous species in ILs. This contribution presents new experimental measurements of the carbon dioxide (CO2) solubility in the IL 1-ethyl-3 methylimidazolium

  3. Thermochemistry of ionic liquid heat-transfer fluids

    International Nuclear Information System (INIS)

    Van Valkenburg, Michael E.; Vaughn, Robert L.; Williams, Margaret; Wilkes, John S.

    2005-01-01

    Large-scale solar energy collectors intended for electric power generation require a heat-transfer fluid with a set of properties not fully met by currently available commercial materials. Ionic liquids have thermophysical and chemical properties that may be suitable for heat transfer and short heat term storage in power plants using parabolic trough solar collectors. Ionic liquids are salts that are liquid at or near room temperature. Thermal properties important for heat transfer applications are melting point, boiling point, liquidus range, heat capacity, heat of fusion, vapor pressure, and thermal conductivity. Other properties needed to evaluate the usefulness of ionic liquids are density, viscosity and chemical compatibility with certain metals. Three ionic liquids were chosen for study based on their range of solvent properties. The solvent properties correlate with solubility of water in the ionic liquids. The thermal and chemical properties listed above were measured or compiled from the literature. Contamination of the ionic liquids by impurities such as water, halides, and metal ions often affect physical properties. The ionic liquids were analyzed for those impurities, and the impact of the contamination was evaluated by standard addition. The conclusion is that the ionic liquids have some very favorable thermal properties compared to targets established by the Department of Energy for solar collector applications

  4. Toward protic ionic liquid and organic ionic plastic crystal electrolytes for fuel cells

    International Nuclear Information System (INIS)

    Rana, Usman Ali; Forsyth, Maria; MacFarlane, Douglas R.; Pringle, Jennifer M.

    2012-01-01

    Highlights: ► Polymer electrolyte membrane fuel cells that can operate above 120 °C, without humidification, would be much more commercially viable. ► Protic ionic liquids and organic ionic plastic crystals are showing increasing promise as anhydrous proton conductors in fuel cells. ► Here we review the recent progress in these two areas. - Abstract: There is increasing demand for the development of anhydrous proton conducting electrolytes, most notably to allow the development of fuel cells that can operate at temperatures above 120 °C, without the need for constant and controlled humidification. The emerging field of protic ionic liquids (PILs) represents a promising new direction for this research and the development of these materials has made significant progress in recent years. In a related but as yet little-explored avenue, proton conducting organic ionic plastic crystals offer the potential advantage of providing a solid state matrix for anhydrous proton conductivity. Here we discuss the recent progress in these areas and identify the key challenges for future research.

  5. Dynamic control of osmolality and ionic composition of the xylem sap in two mangrove species.

    Science.gov (United States)

    López-Portillo, Jorge; Ewers, Frank W; Méndez-Alonzo, Rodrigo; Paredes López, Claudia L; Angeles, Guillermo; Alarcón Jiménez, Ana Luisa; Lara-Domínguez, Ana Laura; Torres Barrera, María Del Carmen

    2014-06-01

    • Premise of the study: Xylem sap osmolality and salinity is a critical unresolved issue in plant function with impacts on transport efficiency, pressure gradients, and living cell turgor pressure, especially for halophytes such as mangrove trees.• Methods: We collected successive xylem vessel sap samples from stems and shoots of Avicennia germinans and Laguncularia racemosa using vacuum and pressure extraction and measured their osmolality. Following a series of extractions with the pressure chamber, we depressurized the shoot and pressurized again after various equilibration periods (minutes to hours) to test for dynamic control of osmolality. Transpiration and final sap osmolality were measured in shoots perfused with deionized water or different seawater dilutions.• Key results: For both species, the sap osmolality values of consecutive samples collected by vacuum extraction were stable and matched those of the initial samples extracted with the pressure chamber. Further extraction of samples with the pressure chamber decreased sap osmolality, suggesting reverse osmosis occurred. However, sap osmolalities increased when longer equilibration periods after sap extraction were allowed. Analysis of expressed sap with HPLC indicated a 1:1 relation between measured osmolality and the osmolality of the inorganic ions in the sap (mainly Na + , K + , and Cl - ), suggesting no contamination by organic compounds. In stems perfused with deionized water, the sap osmolality increased to mimic the native sap osmolality.• Conclusions: Xylem sap osmolality and ionic contents are dynamically adjusted by mangroves and may help modulate turgor pressure, hydraulic conductivity, and water potential, thus being important for mangrove physiology, survival, and distribution. © 2014 Botanical Society of America, Inc.

  6. Assessing gear modifications needed to optimize yields in a heavily exploited, multi-species, seagrass and coral reef fishery.

    Science.gov (United States)

    Hicks, Christina C; McClanahan, Timothy R

    2012-01-01

    Effective management is necessary if small-scale fisheries, such as those found in mixed habitats including seagrass and coral reefs, are to continue providing food for many of the poorest communities of the world. Gear-based management, although under represented and under studied, has the potential to be adaptive, address multiple objectives, and be crafted to the socio-economic setting. Management effectiveness in seagrass and coral reef fisheries has generally been evaluated at the scale of the fish community. However, community level indicators can mask species-specific declines that provide significant portions of the fisheries yields and income. Using a unique dataset, containing ten years of species level length frequency catch data from a multi-gear, multi-species seagrass and coral reef fishery in Kenya, we evaluate species specific fishery statuses, compare gear use to gear regulations and estimate the potential needs for further gear restrictions. Despite the high diversity of the fishery, fifteen species represented over 90% of the catch, and only three species represented 60% of the catch. The three most abundant species in the catch, Lethrinus lentjan (Lacepède), Siganus sutor (Valenciennes) and Leptoscarus vaigiensis (Quoy & Gaimard) all showed evidence of growth overfishing. Lethrinus lentjan, with an exploitation rate of 0.82, also shows evidence of recruitment overfishing. Current legal but weakly enforced gear restrictions are capable of protecting a significant portion of the catch up to maturity but optimization of yield will require that the current mesh size be increased from 6.3 to 8.8 and 9.2 cm to increase yields of L. lentjan and S. sutor, respectively. Given the difficulties of enforcing mesh size, we recommend that the economic benefits of these larger mesh sizes be communicated and enforced through co-management. This abstract is also available in Kiswahili (Abstract S1).

  7. Assessing gear modifications needed to optimize yields in a heavily exploited, multi-species, seagrass and coral reef fishery.

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    Christina C Hicks

    Full Text Available Effective management is necessary if small-scale fisheries, such as those found in mixed habitats including seagrass and coral reefs, are to continue providing food for many of the poorest communities of the world. Gear-based management, although under represented and under studied, has the potential to be adaptive, address multiple objectives, and be crafted to the socio-economic setting. Management effectiveness in seagrass and coral reef fisheries has generally been evaluated at the scale of the fish community. However, community level indicators can mask species-specific declines that provide significant portions of the fisheries yields and income. Using a unique dataset, containing ten years of species level length frequency catch data from a multi-gear, multi-species seagrass and coral reef fishery in Kenya, we evaluate species specific fishery statuses, compare gear use to gear regulations and estimate the potential needs for further gear restrictions. Despite the high diversity of the fishery, fifteen species represented over 90% of the catch, and only three species represented 60% of the catch. The three most abundant species in the catch, Lethrinus lentjan (Lacepède, Siganus sutor (Valenciennes and Leptoscarus vaigiensis (Quoy & Gaimard all showed evidence of growth overfishing. Le