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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. 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...

  4. 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...

  5. 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)

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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 ...

  12. 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 ([...

  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. 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...

  15. 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

  16. 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...

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  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. 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....

  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. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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...

  10. 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

  11. 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...

  12. 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...

  13. 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.

  14. 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.

  15. A simple model for calculating the bulk modulus of the mixed ionic ...

    Indian Academy of Sciences (India)

    thermophysical properties, viz., bulk modulus, molecular force constant, reststrahlen fre- quency and Debye temperature using the three-body potential model. The calculated bulk modulus, from the TBPM model, for the pure end members (NH4Cl and NH4Br) are in agreement with the experimental values, as shown in ...

  16. 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).

  17. Comparison of explicit and effective models for calculating ionic populations in argon plasmas

    International Nuclear Information System (INIS)

    Abdallah, J. Jr.; Clark, R.E.H.

    1994-01-01

    Calculations have been performed to model the state populations of argon plasmas at electron densities at and above those required for the validity of coronal equilibrium. Both effective and explicit models have been used, and both are based on the same set of atomic cross sections. The effective model includes ground and singly excited states explicitly, while the effect of autoionizing states is accounted for by branching factors which describe their depopulation into the various non-autoionizing states. The explicit model considers both autoionizing and non-autoionizing states explicitly. The effective model requires a significantly reduced amount of computer time and memory. Good agreement between the two models can be obtained through moderate densities if the branching factors include electron density dependent terms which describe the collisional stabilization of each autoionizing state. The effective model breaks down as density is increased because the population of individual autoionizing states become significant. Results for both ionization balance and radiated power loss are presented. (Author)

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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)

  8. 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

  9. 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...

  10. 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.

  11. 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.

  12. Exploration of bulk and interface behavior of gas molecules and 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid using equilibrium and nonequilibrium molecular dynamics simulation and quantum chemical calculation.

    Science.gov (United States)

    Yang, Quan; Achenie, Luke E K

    2018-04-18

    Ionic liquids (ILs) show brilliant performance in separating gas impurities, but few researchers have performed an in-depth exploration of the bulk and interface behavior of penetrants and ILs thoroughly. In this research, we have performed a study on both molecular dynamics (MD) simulation and quantum chemical (QC) calculation to explore the transport of acetylene and ethylene in the bulk and interface regions of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[BF4]). The diffusivity, solubility and permeability of gas molecules in the bulk were researched with MD simulation first. The subdiffusion behavior of gas molecules is induced by coupling between the motion of gas molecules and the ions, and the relaxation processes of the ions after the disturbance caused by gas molecules. Then, QC calculation was performed to explore the optical geometry of ions, ion pairs and complexes of ions and penetrants, and interaction potential for pairs and complexes. Finally, nonequilibrium MD simulation was performed to explore the interface structure and properties of the IL-gas system and gas molecule behavior in the interface region. The research results may be used in the design of IL separation media.

  13. 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).

  14. A convenient method for calculation of ionic diffusion coefficients for accurate selected ion flow tube mass spectrometry, SIFT-MS

    Science.gov (United States)

    Dryahina, K.; Spanel, P.

    2005-07-01

    A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)0,1,2,3, NO.+(H2O)0,1,2 and O2+ and the product ions relevant to analysis of breath trace metabolites ammonia (NH3+(H2O)0,1,2, NH4+(H2O)0,1,2), acetaldehyde (C2H4OH+(H2O)0,1,2), acetone (CH3CO+, (CH3)2CO+, (CH3)2COH+(H2O)0,1, (CH3)2CO.NO+), ethanol (C2H5OHH+(H2O)0,1,2) and isoprene (C5H7+, C5H8+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], parameterised by a simple formula as a function of the mean hard-sphere cross section, and converted to diffusion coefficients using the Einstein relation. The method is tested on a set of experimental data for simple ions and cluster ions.

  15. 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.

  16. 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

  17. 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

  18. Ionic ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huijun [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Ren, Jiadong, E-mail: jdren@ysu.edu.cn [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Wu, Lailei [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Zhang, Jingwu, E-mail: zjw@ysu.edu.cn [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China)

    2017-01-15

    The structural, elastic and electronic properties of LiSi{sub 2}N{sub 3} and its substitutions by Na, K and Rb were investigated through first-principles computations. The expansion of lattice parameters of ASi{sub 2}N{sub 3} from Li, Na, K to Rb is found to be determined by the bond angle of Si–N1–Si, which suggests a possible way to improve the lithium ionic conductivity by substitutions. ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) shows the similar elastic behaviors, while the electronic band gap gradually decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. Interestingly, the analysis of electronic structure, crystal orbital Hamiltonian populations and Bader charges shows that the covalence of Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3} phase. Among ASi{sub 2}N{sub 3} phases, there is a relatively high ionicity in NaSi{sub 2}N{sub 3}; the Si–N bond strength in [Si{sub 2}N{sub 3}]{sup −} net for KSi{sub 2}N{sub 3} and RbSi{sub 2}N{sub 3} is comparable to LiSi{sub 2}N{sub 3}, but stronger than NaSi{sub 2}N{sub 3}. - Graphic abstract: Universal trend of structural and electronic properties in alkaline metal silicon nitrides, ASi{sub 2}N{sub 3}, A=Li, Na, K and Rb. - Highlights: • Trend in structure, electronic and mechanical properties of ASi{sub 2}N{sub 3} (A=Li-Rb) were predicted. • Lattice expansion of ASi{sub 2}N{sub 3} induced by the bond angle of Si–N1–Si was found. • Calculated band gap decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. • Covalent Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3}.

  19. 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...

  20. 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...

  1. 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...

  2. 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.

  3. 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...

  4. 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.

  5. 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.

  6. A Numerical Comparison of Ionic Multi-Species Diffusion with and without Sorption Hysteresis for Cement-Based Materials

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2015-01-01

    . The model is an extended version of the Poisson–Nernst–Planck (PNP) system of equations. The PNP extension includes a two-phase vapor and liquid model coupled by a sorption hysteresis function and a chemical equilibrium term. The strong and weak solutions for the equation system are shown, and a finite...

  7. 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.

  8. 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.

  9. 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

  10. Crystal Structure, Vibrational Spectroscopy and ab Initio Density Functional Theory Calculations on the Ionic Liquid forming 1,1,3,3-Tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Riisager, Anders; Nguyen van Buu, Olivier

    2009-01-01

    The salt 1,1,3,3-tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide, [((CH3)(2)N)(2)C=NH2](+)[N(SO2-CF3)(2)](-) or [tmgH][NTf2], easily forms an ionic liquid with high SO2 absorbing capacity. The crystal structure of the salt was determined at 120(2) K by X-ray diffraction. The structure...

  11. 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.

  12. Nitrogen transfer from forage legumes to nine neighbouring plants in a multi-species grassland

    DEFF Research Database (Denmark)

    Pirhofer-Walzl, Karin; Rasmussen, Jim; Jensen, Henning Høgh

    2012-01-01

    Legumes play a crucial role in nitrogen supply to grass-legume mixtures for ruminant fodder. To quantify N transfer from legumes to neighbouring plants in multi-species grasslands we established a grass-legume-herb mixture on a loamy-sandy site in Denmark. White clover (Trifolium repens L.), red...... amounts of N from legumes than dicotyledonous plants which generally have taproots. Slurry application mainly increased N transfer from legumes to grasses. During the growing season the three legumes transferred approximately 40 kg N ha-1 to neighbouring plants. Below-ground N transfer from legumes...

  13. 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.

  14. 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...

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. THEORETICAL AND EXPERIMENTAL MODELING OF MULTI-SPECIES TRANSPORT IN SOILS UNDER ELECTRIC FIELDS

    Science.gov (United States)

    Electrokinetics employs the use of electrodes implanted in soils-contaminated media. Electrodes are supplied with direct current (dc) facilitating ionic transport and subsequent removal. This project investigates the feasibility and efficiency of electrokinetic transport of lea...

  20. Ionic thermometers

    International Nuclear Information System (INIS)

    Strnad, M.

    1975-01-01

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

  1. 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.

  2. 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...

  3. 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...

  4. Modified Thomson spectrometer design for high energy, multi-species ion sources

    International Nuclear Information System (INIS)

    Gwynne, D.; Kar, S.; Doria, D.; Ahmed, H.; Hanton, F.; Cerchez, M.; Swantusch, M.; Willi, O.; Fernandez, J.; Gray, R. J.; MacLellan, D. A.; McKenna, P.; Green, J. S.; Neely, D.; Najmudin, Z.; Streeter, M.; Ruiz, J. A.; Schiavi, A.; Zepf, M.; Borghesi, M.

    2014-01-01

    A modification to the standard Thomson parabola spectrometer is discussed, which is designed to measure high energy (tens of MeV/nucleon), broad bandwidth spectra of multi-species ions accelerated by intense laser plasma interactions. It is proposed to implement a pair of extended, trapezoidal shaped electric plates, which will not only resolve ion traces at high energies, but will also retain the lower energy part of the spectrum. While a longer (along the axis of the undeflected ion beam direction) electric plate design provides effective charge state separation at the high energy end of the spectrum, the proposed new trapezoidal shape will enable the low energy ions to reach the detector, which would have been clipped or blocked by simply extending the rectangular plates to enhance the electrostatic deflection

  5. 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)

  6. 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.

  7. Antimicrobial Nisin Acts Against Saliva Derived Multi-Species Biofilms without Cytotoxicity to Human Oral Cells

    Directory of Open Access Journals (Sweden)

    Yvonne Lorraine Kapila

    2015-06-01

    Full Text Available Objectives: Nisin is a lantibiotic widely used for the preservation of food and beverages. Recently, investigators have reported that nisin may have clinical applications for treating bacterial infections. The aim of this study was to investigate the effects of ultra pure food grade Nisin ZP (> 95% purity on taxonomically diverse bacteria common to the human oral cavity and saliva derived multi-species oral biofilms, and to discern the toxicity of nisin against human cells relevant to the oral cavity. Methods: The MICs and MBCs of taxonomically distinct oral bacteria were determined using agar and broth dilution methods. To assess the effects of nisin on biofilms, two model systems were utilized: a static and a controlled flow microfluidic system. Biofilms were inoculated with pooled human saliva and fed filter-sterilized saliva for 20-22 h at 37°C. Nisin effects on cellular apoptosis and proliferation were evaluated using acridine orange/ethidium bromide fluorescent nuclear staining and lactate dehydrogenase activity assays. Results: Nisin inhibited planktonic growth of oral bacteria at low concentrations (2.5 – 50 μg/ml. Nisin also retarded development of multi-species biofilms at concentrations ≥ 1 μg/ml. Specifically, under biofilm model conditions, nisin interfered with biofilm development and reduced biofilm biomass and thickness in a dose-dependent manner. The treatment of pre-formed biofilms with nisin resulted in dose- and time-dependent disruption of the biofilm architecture along with decreased bacterial viability. Human cells relevant to the oral cavity were unaffected by the treatment of nisin at anti-biofilm concentrations and showed no signs of apoptotic changes unless treated with much higher concentrations (> 200 μg/ml. Conclusions: This work highlights the potential therapeutic value of high purity food grade nisin to inhibit the growth of oral bacteria and the development of biofilms relevant to oral diseases.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. Modeling non-isothermal multiphase multi-species reactive chemical transport in geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Tianfu Xu; Gerard, F.; Pruess, K.; Brimhall, G.

    1997-07-01

    The assessment of mineral deposits, the analysis of hydrothermal convection systems, the performance of radioactive, urban and industrial waste disposal, the study of groundwater pollution, and the understanding of natural groundwater quality patterns all require modeling tools that can consider both the transport of dissolved species as well as their interactions with solid (or other) phases in geologic media and engineered barriers. Here, a general multi-species reactive transport formulation has been developed, which is applicable to homogeneous and/or heterogeneous reactions that can proceed either subject to local equilibrium conditions or kinetic rates under non-isothermal multiphase flow conditions. Two numerical solution methods, the direct substitution approach (DSA) and sequential iteration approach (SIA) for solving the coupled complex subsurface thermo-physical-chemical processes, are described. An efficient sequential iteration approach, which solves transport of solutes and chemical reactions sequentially and iteratively, is proposed for the current reactive chemical transport computer code development. The coupled flow (water, vapor, air and heat) and solute transport equations are also solved sequentially. The existing multiphase flow code TOUGH2 and geochemical code EQ3/6 are used to implement this SIA. The flow chart of the coupled code TOUGH2-EQ3/6, required modifications of the existing codes and additional subroutines needed are presented.

  15. 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...

  16. 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

  17. 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.

  18. 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.

  19. Gaussian processes retrieval of leaf parameters from a multi-species reflectance, absorbance and fluorescence dataset.

    Science.gov (United States)

    Van Wittenberghe, Shari; Verrelst, Jochem; Rivera, Juan Pablo; Alonso, Luis; Moreno, José; Samson, Roeland

    2014-05-05

    Biochemical and structural leaf properties such as chlorophyll content (Chl), nitrogen content (N), leaf water content (LWC), and specific leaf area (SLA) have the benefit to be estimated through nondestructive spectral measurements. Current practices, however, mainly focus on a limited amount of wavelength bands while more information could be extracted from other wavelengths in the full range (400-2500nm) spectrum. In this research, leaf characteristics were estimated from a field-based multi-species dataset, covering a wide range in leaf structures and Chl concentrations. The dataset contains leaves with extremely high Chl concentrations (>100μgcm(-2)), which are seldom estimated. Parameter retrieval was conducted with the machine learning regression algorithm Gaussian Processes (GP), which is able to perform adaptive, nonlinear data fitting for complex datasets. Moreover, insight in relevant bands is provided during the development of a regression model. Consequently, the physical meaning of the model can be explored. Best estimates of SLA, LWC and Chl yielded a best obtained normalized root mean square error of 6.0%, 7.7%, 9.1%, respectively. Several distinct wavebands were chosen across the whole spectrum. A band in the red edge (710nm) appeared to be most important for the estimation of Chl. Interestingly, spectral features related to biochemicals with a structural or carbon storage function (e.g. 1090, 1550, 1670, 1730nm) were found important not only for estimation of SLA, but also for LWC, Chl or N estimation. Similar, Chl estimation was also helped by some wavebands related to water content (950, 1430nm) due to correlation between the parameters. It is shown that leaf parameter retrieval by GP regression is successful, and able to cope with large structural differences between leaves. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. 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.

  1. Extracellular polymeric substances affect the responses of multi-species biofilms in the presence of sulfamethizole.

    Science.gov (United States)

    Wang, Longfei; Li, Yi; Wang, Li; Zhang, Huanjun; Zhu, Mengjie; Zhang, Peisheng; Zhu, Xiaoxiao

    2018-04-01

    The occurrence and transportation of antibiotics in biofilms from natural and engineered sources have attracted increasing interests. Nevertheless, the effects of extracellular polymeric substances (EPS) on the responses of biofilms to the exposure to antibiotics are not clear. In this study, the effects of EPS on the sorption and biological responses to one representative antibiotic, sulfamethizole (STZ), in model biofilms were investigated. Proteins dominated the interactions between the EPS and the STZ and the EPS from a moving bed biofilm reactor exhibited the strongest interaction with the STZ. The EPS served as important reservoirs for the STZ and the tested biofilms all showed reduced sorption capacities for the STZ after the EPS were extracted. The respiratory rates and typical enzymatic activities were reduced after the EPS were extracted. High-throughput 16S rRNA gene sequencing results confirmed that the bacterial community in the biofilm without the EPS was more vulnerable to antibiotic shock as indicated by the community diversity and richness indices. A greater increase in the abundance of susceptible species was observed in the natural biofilm. The results comprehensively suggested that the EPS played important role in biosorption of STZ and alleviated the direct damage of the antibiotic to the cells; in addition the extent of the bacterial community response was associated with the origins of the biofilms. Our study provided details on the responses of multi-species biofilms to the exposure to an antibiotic and highlighted the role of the EPS in interacting with the antibiotic, thereby providing a deeper understanding of the bioremediation of antibiotics in real-life natural and engineered biofilm systems. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. 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

  3. 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.

  4. Balance of Interactions Determines Optimal Survival in Multi-Species Communities.

    Directory of Open Access Journals (Sweden)

    Anshul Choudhary

    Full Text Available We consider a multi-species community modelled as a complex network of populations, where the links are given by a random asymmetric connectivity matrix J, with fraction 1 - C of zero entries, where C reflects the over-all connectivity of the system. The non-zero elements of J are drawn from a Gaussian distribution with mean μ and standard deviation σ. The signs of the elements Jij reflect the nature of density-dependent interactions, such as predatory-prey, mutualism or competition, and their magnitudes reflect the strength of the interaction. In this study we try to uncover the broad features of the inter-species interactions that determine the global robustness of this network, as indicated by the average number of active nodes (i.e. non-extinct species in the network, and the total population, reflecting the biomass yield. We find that the network transitions from a completely extinct system to one where all nodes are active, as the mean interaction strength goes from negative to positive, with the transition getting sharper for increasing C and decreasing σ. We also find that the total population, displays distinct non-monotonic scaling behaviour with respect to the product μC, implying that survival is dependent not merely on the number of links, but rather on the combination of the sparseness of the connectivity matrix and the net interaction strength. Interestingly, in an intermediate window of positive μC, the total population is maximal, indicating that too little or too much positive interactions is detrimental to survival. Rather, the total population levels are optimal when the network has intermediate net positive connection strengths. At the local level we observe marked qualitative changes in dynamical patterns, ranging from anti-phase clusters of period 2 cycles and chaotic bands, to fixed points, under the variation of mean μ of the interaction strengths. We also study the correlation between synchronization and survival

  5. Interplay between subsurface structural heterogeneity and multi-species reactive transport in human health risk predictions

    Science.gov (United States)

    Henri, C.; Fernandez-Garcia, D.; de Barros, F.

    2013-12-01

    The increasing presence of toxic chemicals released in the subsurface has led to a rapid growth of social concerns and to the need to develop and employ models that can predict the impact of groundwater contamination in human health under uncertainty. Monitored natural attenuation is a common remediation action in many contamination cases and represents an attractive decontamination method. However, natural attenuation can lead to the production of subspecies of distinct toxicity that may pose challenges in pollution management strategies. The actual threat that these contaminants pose to human health and ecosystems greatly depends on the interplay between the complexity of the geological system and the toxicity of the pollutants and their byproducts. In this work, we examine the interplay between multispecies reactive transport and the heterogeneous structure of the contaminated aquifer on human health risk predictions. The structure and organization of hydraulic properties of the aquifer can lead to preferential flow channels and fast contamination pathways. Early travel times, associated to channeling effects, are intuitively perceived as an indicator for high risk. However, in the case of multi-species systems, early travel times may also lead a limited production of daughter species that may contain higher toxicity as in the case of chlorinated compounds. In this work, we model a Perchloroethylene (PCE) contamination problem followed by the sequential first-order production/biodegradation of its daughter species Trichloroethylene (TCE), Dichloroethylene (DCE) and Vinyl Chlorine (VC). For this specific case, VC is known to be a highly toxic contaminant. By performing numerical experiments, we evaluate transport for two distinct three-dimensional aquifer structures. First, a multi-Gaussian hydraulic conductivity field and secondly, a geostatistically equivalent connected field. These two heterogeneity structures will provide two distinct ranges of mean travel

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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)

  12. 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

  13. 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.

  14. 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.

  15. 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)

  16. Modeling of multi-species ion transport in cement-based materials for radioactive waste container

    International Nuclear Information System (INIS)

    Pang, X.Y.; Li, K.F.; Dangla, P.

    2015-01-01

    Through the conservations of heat and ions mass, a thermo-hydro-ionic model is established for radionuclide ions transport in cement-based porous barrier materials in radwaste disposal. This model is applied to the design and the safety assessment of a high-integrity container (HIC) used for near surface disposal of low- and intermediate-level radwaste. Five working cases are investigated in the safety assessment considering the internal nuclide ion release, internal heating and pressure accumulation, and external leaching. Comparative analysis shows that leaching increases concrete porosity from external side of container, internal heating of 10 K increase can considerably accelerate the nuclide transport process, and the internal pressure increases the transport rate to limited extent. It is shown that each increment of 10 mm in wall thickness will reduce the radioactivity release by 1.5 to 2 times. Together with the mechanical resistance of HIC under impact actions, the thickness of 100 mm is finally retained for design

  17. 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.

  18. 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.

  19. 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).

  20. 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

  1. 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.

  2. Ground-Based Remote Sensing and Imaging of Volcanic Gases and Quantitative Determination of Multi-Species Emission Fluxes

    Directory of Open Access Journals (Sweden)

    Ulrich Platt

    2018-01-01

    Full Text Available The physical and chemical structure and the spatial evolution of volcanic plumes are of great interest since they influence the Earth’s atmospheric composition and the climate. Equally important is the monitoring of the abundance and emission patterns of volcanic gases, which gives insight into processes in the Earth’s interior that are difficult to access otherwise. Here, we review spectroscopic approaches (from ultra-violet to thermal infra-red to determine multi-species emissions and to quantify gas fluxes. Particular attention is given to the emerging field of plume imaging and quantitative image interpretation. Here UV SO2 cameras paved the way but several other promising techniques are under study and development. We also give a brief summary of a series of initial applications of fast imaging techniques for volcanological research.

  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. 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.

  5. 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

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

    Science.gov (United States)

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

    2015-01-01

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

  7. 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

  8. 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).

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. Photophysics of ionic biochromophores

    CERN Document Server

    Brøndsted Nielsen, Steen

    2014-01-01

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

  14. Use of a multi-species reactive transport model to simulate chloride ingress in mortar exposed to NaCl solution or sea-water

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; De Weerdt, K.; Johannesson, Björn

    2015-01-01

    Simulations of ion ingress in Portland cement mortar using a multi-species reactive mass transport model are compared with experimental test results. The model is an extended version of the Poisson–Nernst–Planck equations, accounting for chemical equilibrium. Saturated mortar samples were exposed...

  15. 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

  16. Seabirds maintain offspring provisioning rate despite fluctuations in prey abundance: A multi-species functional response for guillemots in the North Sea

    DEFF Research Database (Denmark)

    Smout, Sophie; Rindorf, Anna; Wanless, Sarah

    2013-01-01

    1. Seabirds that consume more than one prey type may adjust their foraging to maintain provisioning rates for their chicks. How energetically effective are these strategies, and what are the implications for the management of seabirds and their marine habitat? 2. A multi-species functional respon...

  17. 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.

  18. 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.

  19. [Development and application of a multi-species water quality model for water distribution systems with EPANET-MSX].

    Science.gov (United States)

    Sun, Fu; Chen, Ji-ning; Zeng, Si-yu

    2008-12-01

    A conceptual multi-species water quality model for water distribution systems was developed on the basis of the toolkit of the EPANET-MSX software. The model divided the pipe segment into four compartments including pipe wall, biofilm, boundary layer and bulk liquid. The involved processes were substrate utilization and microbial growth, decay and inactivation of microorganisms, mass transfer of soluble components through the boundary layer, adsorption and desorption of particular components between bulk liquid and biofilm, oxidation and halogenation of organic matter by residual chlorine, and chlorine consumption by pipe wall. The fifteen simulated variables included the seven common variables both in the biofilm and in the bulk liquid, i.e. soluble organic matter, particular organic matter, ammonia nitrogen, residual chlorine, heterotrophic bacteria, autotrophic bacteria and inert solids, as well as biofilm thickness on the pipe wall. The model was validated against the data from a series of pilot experiments, and the simulation accuracy for residual chlorine and turbidity were 0.1 mg/L and 0.3 NTU respectively. A case study showed that the model could reasonably reflect the dynamic variation of residual chlorine and turbidity in the studied water distribution system, while Monte Carlo simulation, taking into account both the variability of finished water from the waterworks and the uncertainties of model parameters, could be performed to assess the violation risk of water quality in the water distribution system.

  20. 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.

  1. Multi-species consumer jams and the fall of guarded corals to crown-of-thorns seastar outbreaks

    Science.gov (United States)

    Kayal, Mohsen; Ballard, Jane; Adjeroud, Mehdi

    2018-01-01

    Outbreaks of predatory crown-of-thorns seastars (COTS) can devastate coral reef ecosystems, yet some corals possess mutualistic guardian crabs that defend against COTS attacks. However, guarded corals do not always survive COTS outbreaks, with the ecological mechanisms sealing the fate of these corals during COTS infestations remaining unknown. In August 2008 in Moorea (17.539° S, 149.830° W), French Polynesia, an unusually dense multi-species aggregation of predators was observed feeding upon guarded corals following widespread coral decline due to COTS predation. Concurrent assaults from these amplified, mixed-species predator guilds likely overwhelm mutualistic crab defense, ultimately leading to the fall of guarded corals. Our observations indicate that guarded corals can sustain devastating COTS attacks for an extended duration, but eventually concede to intensifying assaults from diverse predators that aggregate in high numbers as alternative prey decays. The fall of guarded corals is therefore suggested to be ultimately driven by an indirect trophic cascade that leads to amplified attacks from diverse starving predators following prey decline, rather than COTS assaults alone. PMID:29487739

  2. Multi-species counter-current diffusion model for etching depleted uranium oxide in NF3, RF glow discharge

    International Nuclear Information System (INIS)

    Saber, H.H.; El-Genk, M.S.

    1999-01-01

    Results of recent experiments investigating the decontamination of depleted UO 2 using NF 3 gas, RF gloss discharge, showed that etching rate decreased monotonically with immersion time to the end point. In addition to the formation of non-volatile reaction products on UO 2 surface, the accumulation of UF 6 in the sheath contributed to the decrease in etch rate with immersion time. To investigate the latter, a transient, multi-species, counter-current diffusion model for UO 2 etching is developed. Model results indicated that, depending on gas pressure and absorbed power, the diffusion coefficient of F in the sheath decreased at the end point by ∼15%. At 17.0 Pa and 200 W, the mole fraction of F at UO 2 surface decreased rapidly with immersion time to 61% and 86% of its initial value, after one and two characteristic etch time, respectively, it became almost zero at the end point, reached after 4--5 characteristic etch times

  3. 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)

  4. 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.

  5. 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.

  6. Variation in Population Synchrony in a Multi-Species Seabird Community: Response to Changes in Predator Abundance.

    Directory of Open Access Journals (Sweden)

    Gail S Robertson

    Full Text Available Ecologically similar sympatric species, subject to typical environmental conditions, may be expected to exhibit synchronous temporal fluctuations in demographic parameters, while populations of dissimilar species might be expected to show less synchrony. Previous studies have tested for synchrony in different populations of single species, and those including data from more than one species have compared fluctuations in only one demographic parameter. We tested for synchrony in inter-annual changes in breeding population abundance and productivity among four tern species on Coquet Island, northeast England. We also examined how manipulation of one independent environmental variable (predator abundance influenced temporal changes in ecologically similar and dissimilar tern species. Changes in breeding abundance and productivity of ecologically similar species (Arctic Sterna paradisaea, Common S. hirundo and Roseate Terns S. dougallii were synchronous with one another over time, but not with a species with different foraging and breeding behaviour (Sandwich Terns Thalasseus sandvicensis. With respect to changes in predator abundance, there was no clear pattern. Roseate Tern abundance was negatively correlated with that of large gulls breeding on the island from 1975 to 2013, while Common Tern abundance was positively correlated with number of large gulls, and no significant correlations were found between large gull and Arctic and Sandwich Tern populations. Large gull abundance was negatively correlated with productivity of Arctic and Common Terns two years later, possibly due to predation risk after fledging, while no correlation with Roseate Tern productivity was found. The varying effect of predator abundance is most likely due to specific differences in the behaviour and ecology of even these closely-related species. Examining synchrony in multi-species assemblages improves our understanding of how whole communities react to long-term changes

  7. 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).

  8. Assessing gear modifications needed to optimize yields in a heavily exploited, multi-species, seagrass and coral reef fishery.

    Directory of Open Access Journals (Sweden)

    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. 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.

  9. Evaluation of multi-species weed competition and weeds population dynamic in corn Zea mays L. field

    Directory of Open Access Journals (Sweden)

    S Mijani

    2016-05-01

    Full Text Available In order to examine the multi-species weed competition in corn field an experiment as an interval mapping was carried out at the Agricultural Research field of Ferdowsi University of Mashhad during growing season 2009-2010. At 3-4 leafy stages of corn, 20 non-destructive quadrates determine and the density of weeds was counted separately. At the same time, 20 destructive quadrates determine and in addition of counting number of plants, leaf area index and dry weight of each species were recorded separately. By using data from previous section, hyperbolic functions were fitted. In these functions number of species serve as the independent variable, weight or leaf area was considered as the dependent variable. With the help of these functions and leaf dry weight of each species was determined for non-destructive quadrates at this stage. Relative leaf area at early season as independent variables and natural logarithm of individual plant weight at later season as dependent variable in a multiple linear regression was fitted to obtain the interspecies competition coefficients. Based on ln of weight of single plant equation the weed interference effects on the corn yield can be divided into two groups: inhibition (negative sign and stimulation (positive sign. Among all weeds, night shade (Solanum nigrum L., redroot pigweed (Amaranthus retroflexus L. and lambsquarter (Chenopodium album L. had positive effects on corn yield, respectively. In fact, these weeds had competition and negative impacts on other weeds and reduced their competition power with corn and caused facilitation role on corn yield. At the end of growing season of corn, population of lambsquarter and Common purslane (Portulaca oleracea L. decreased while population of barnyard grass(Echinochloa crus-galli L., redroot pigweed and night shade increased.

  10. 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

  11. 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.

  12. 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

  13. 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.)

  14. 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.

  15. Diamond vs. square mesh codend in a multi-species trawl fishery of the western Mediterranean: effects on catch composition, yield, size selectivity and discards

    OpenAIRE

    Ordines, F. (Francesc); Massutí, E. (Enric); Guijarro, B. (Beatriz); Mas, R. (Ramon)

    2006-01-01

    Selectivity studies usually describe the effects on target species, whereas information on by-catch and discards is scarce. Nevertheless, large quantities of undersized individuals and invertebrates are discarded in the Mediterranean multi-species bottom trawl fishery. The present work analyses the data from two surveys carried out on the shallow and deep continental shelf (50–78 m, and 147–189 m, respectively) off the Balearic Islands (western Mediterranean). In these surveys, the traditiona...

  16. Positrons in ionic crystals

    International Nuclear Information System (INIS)

    Pareja, R.

    1988-01-01

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

  17. Ionic smoke detectors

    CERN Document Server

    2002-01-01

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

  18. SNPs in Multi-Species Conserved Sequences (MCS as useful markers in association studies: a practical approach

    Directory of Open Access Journals (Sweden)

    Pericak-Vance Margaret A

    2007-08-01

    Full Text Available Abstract Background Although genes play a key role in many complex diseases, the specific genes involved in most complex diseases remain largely unidentified. Their discovery will hinge on the identification of key sequence variants that are conclusively associated with disease. While much attention has been focused on variants in protein-coding DNA, variants in noncoding regions may also play many important roles in complex disease by altering gene regulation. Since the vast majority of noncoding genomic sequence is of unknown function, this increases the challenge of identifying "functional" variants that cause disease. However, evolutionary conservation can be used as a guide to indicate regions of noncoding or coding DNA that are likely to have biological function, and thus may be more likely to harbor SNP variants with functional consequences. To help bias marker selection in favor of such variants, we devised a process that prioritizes annotated SNPs for genotyping studies based on their location within Multi-species Conserved Sequences (MCSs and used this process to select SNPs in a region of linkage to a complex disease. This allowed us to evaluate the utility of the chosen SNPs for further association studies. Previously, a region of chromosome 1q43 was linked to Multiple Sclerosis (MS in a genome-wide screen. We chose annotated SNPs in the region based on location within MCSs (termed MCS-SNPs. We then obtained genotypes for 478 MCS-SNPs in 989 individuals from MS families. Results Analysis of our MCS-SNP genotypes from the 1q43 region and comparison to HapMap data confirmed that annotated SNPs in MCS regions are frequently polymorphic and show subtle signatures of selective pressure, consistent with previous reports of genome-wide variation in conserved regions. We also present an online tool that allows MCS data to be directly exported to the UCSC genome browser so that MCS-SNPs can be easily identified within genomic regions of

  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. 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.

  1. 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.

  2. 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

  3. Nanoscale Ionic Materials

    KAUST Repository

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

    2008-01-01

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

  4. Super ionic conductive glass

    Science.gov (United States)

    Susman, S.; Volin, K.J.

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

  5. Ionic liquid marbles.

    Science.gov (United States)

    Gao, Lichao; McCarthy, Thomas J

    2007-10-09

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

  6. Nanoscale Ionic Materials

    KAUST Repository

    Rodriguez, Robert

    2008-11-18

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

  7. 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.

  8. POSS Ionic Liquid.

    Science.gov (United States)

    Tanaka, Kazuo; Ishiguro, Fumiyasu; Chujo, Yoshiki

    2010-12-22

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

  9. Course on Ionic Channels

    CERN Document Server

    1986-01-01

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

  10. 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.

  11. 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.

  12. 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.

  13. Long-term multi-species Lactobacillus and Bifidobacterium dietary supplement enhances memory and changes regional brain metabolites in middle-aged rats.

    Science.gov (United States)

    O'Hagan, Caroline; Li, Jia V; Marchesi, Julian R; Plummer, Sue; Garaiova, Iveta; Good, Mark A

    2017-10-01

    Ageing is associated with changes in the gut microbiome that may contribute to age-related changes in cognition. Previous work has shown that dietary supplements with multi-species live microorganisms can influence brain function, including induction of hippocampal synaptic plasticity and production of brain derived neurotrophic factor, in both young and aged rodents. However, the effect of such dietary supplements on memory processes has been less well documented, particularly in the context of aging. The main aim of the present study was to examine the impact of a long-term dietary supplement with a multi-species live Lactobacillus and Bifidobacteria mixture (Lactobacillus acidophilus CUL60, L. acidophilus CUL21, Bifidobacterium bifidum CUL20 and B. lactis CUL34) on tests of memory and behavioural flexibility in 15-17-month-old male rats. Following behavioural testing, the hippocampus and prefrontal cortex was extracted and analysed ex vivo using 1 H nuclear magnetic resonance ( 1 H NMR) spectroscopy to examine brain metabolites. The results showed a small beneficial effect of the dietary supplement on watermaze spatial navigation and robust improvements in long-term object recognition memory and short-term memory for object-in-place associations. Short-term object novelty and object temporal order memory was not influenced by the dietary supplement in aging rats. 1 H NMR analysis revealed diet-related regional-specific changes in brain metabolites; which indicated changes in several pathways contributing to modulation of neural signaling. These data suggest that chronic dietary supplement with multi-species live microorganisms can alter brain metabolites in aging rats and have beneficial effects on memory. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. 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.

  15. Ionic and Molecular Liquids

    DEFF Research Database (Denmark)

    Chaban, Vitaly V.; Prezhdo, Oleg

    2013-01-01

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

  16. 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.

  17. Development of a multi-species mass transport model for concrete with account to thermodynamic phase equilibriums

    DEFF Research Database (Denmark)

    Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn

    2011-01-01

    different types of cements. For example, the physicochemical evaluation of steel corrosion initiation can be studied by calculating the molar ratio of chloride ion to hydroxide ion in the pore solution. The model can, further, for example, calculate changes of solid-phase composition caused......) theory alone, not involving chemical processes, have no real practical interest since the chemical action is very dominant for cement based materials. Coupled mass transport and chemical equilibrium models can be used to calculate the variation in pore solution and solid-phase composition when using...

  18. 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.

  19. Ionic liquids comprising heteraromatic anions

    Energy Technology Data Exchange (ETDEWEB)

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

    2018-04-24

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

  20. Supercritical fluids in ionic liquids

    NARCIS (Netherlands)

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

    2014-01-01

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

  1. 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

  2. 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.

  3. 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

  4. 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.

  5. 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

  6. Isotope separation by ionic cyclotron resonance

    International Nuclear Information System (INIS)

    Compant La Fontaine, A.; Gil, C.; Louvet, P.

    1986-10-01

    The principle of the process of isotopic separation by ionic cyclotron resonance is explained succinctly. The theoretical calculation of the isotopic effect is given as functions of the electric and magnetic fields in the frame of single particle approximation and of plasma collective theory. Then, the main parts of the demonstration device which is in operation at the CEA, are described here: the supraconducting magnetic field, the used diagnostics, the principle of the source and the collecting apparatus. Some experimental results are given for chromium. The application of the process to ponderal separation of metal isotopes, as chromium, nickel and molybdenum is discussed in view of production of medical, structural and irradiation isotopes

  7. Mechanical heterogeneity in ionic liquids

    Science.gov (United States)

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

    2018-05-01

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

  8. 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

  9. 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

  10. Characterisation of deuterium spectra from laser driven multi-species sources by employing differentially filtered image plate detectors in Thomson spectrometers

    International Nuclear Information System (INIS)

    Alejo, A.; Kar, S.; Ahmed, H.; Doria, D.; Green, A.; Jung, D.; Lewis, C. L. S.; Nersisyan, G.; Krygier, A. G.; Freeman, R. R.; Clarke, R.; Green, J. S.; Notley, M.; Fernandez, J.; Fuchs, J.; Kleinschmidt, A.; Roth, M.; Morrison, J. T.; Najmudin, Z.; Nakamura, H.

    2014-01-01

    A novel method for characterising the full spectrum of deuteron ions emitted by laser driven multi-species ion sources is discussed. The procedure is based on using differential filtering over the detector of a Thompson parabola ion spectrometer, which enables discrimination of deuterium ions from heavier ion species with the same charge-to-mass ratio (such as C 6+ , O 8+ , etc.). Commonly used Fuji Image plates were used as detectors in the spectrometer, whose absolute response to deuterium ions over a wide range of energies was calibrated by using slotted CR-39 nuclear track detectors. A typical deuterium ion spectrum diagnosed in a recent experimental campaign is presented, which was produced from a thin deuterated plastic foil target irradiated by a high power laser

  11. Characterisation of deuterium spectra from laser driven multi-species sources by employing differentially filtered image plate detectors in Thomson spectrometers

    Science.gov (United States)

    Alejo, A.; Kar, S.; Ahmed, H.; Krygier, A. G.; Doria, D.; Clarke, R.; Fernandez, J.; Freeman, R. R.; Fuchs, J.; Green, A.; Green, J. S.; Jung, D.; Kleinschmidt, A.; Lewis, C. L. S.; Morrison, J. T.; Najmudin, Z.; Nakamura, H.; Nersisyan, G.; Norreys, P.; Notley, M.; Oliver, M.; Roth, M.; Ruiz, J. A.; Vassura, L.; Zepf, M.; Borghesi, M.

    2014-09-01

    A novel method for characterising the full spectrum of deuteron ions emitted by laser driven multi-species ion sources is discussed. The procedure is based on using differential filtering over the detector of a Thompson parabola ion spectrometer, which enables discrimination of deuterium ions from heavier ion species with the same charge-to-mass ratio (such as C6 +, O8 +, etc.). Commonly used Fuji Image plates were used as detectors in the spectrometer, whose absolute response to deuterium ions over a wide range of energies was calibrated by using slotted CR-39 nuclear track detectors. A typical deuterium ion spectrum diagnosed in a recent experimental campaign is presented, which was produced from a thin deuterated plastic foil target irradiated by a high power laser.

  12. Characterisation of deuterium spectra from laser driven multi-species sources by employing differentially filtered image plate detectors in Thomson spectrometers

    Energy Technology Data Exchange (ETDEWEB)

    Alejo, A.; Kar, S., E-mail: s.kar@qub.ac.uk; Ahmed, H.; Doria, D.; Green, A.; Jung, D.; Lewis, C. L. S.; Nersisyan, G. [Centre for Plasma Physics, School of Mathematics and Physics, Queen' s University Belfast, Belfast BT7 1NN (United Kingdom); Krygier, A. G.; Freeman, R. R. [Department of Physics, The Ohio State University, Columbus, Ohio 43210 (United States); Clarke, R.; Green, J. S.; Notley, M. [Central Laser Facility, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX (United Kingdom); Fernandez, J. [Central Laser Facility, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX (United Kingdom); Instituto de Fusión Nuclear, Universidad Politécnica de Madrid, 28006 Madrid (Spain); Fuchs, J. [LULI, École Polytechnique, CNRS, CEA, UPMC, 91128 Palaiseau (France); Kleinschmidt, A.; Roth, M. [Institut für Kernphysik, Technische Universität Darmstadt, Schloßgartenstrasse 9, D-64289 Darmstadt (Germany); Morrison, J. T. [Propulsion Systems Directorate, Air Force Research Lab, Wright Patterson Air Force Base, Ohio 45433 (United States); Najmudin, Z.; Nakamura, H. [Blackett Laboratory, Department of Physics, Imperial College, London SW7 2AZ (United Kingdom); and others

    2014-09-15

    A novel method for characterising the full spectrum of deuteron ions emitted by laser driven multi-species ion sources is discussed. The procedure is based on using differential filtering over the detector of a Thompson parabola ion spectrometer, which enables discrimination of deuterium ions from heavier ion species with the same charge-to-mass ratio (such as C{sup 6+}, O{sup 8+}, etc.). Commonly used Fuji Image plates were used as detectors in the spectrometer, whose absolute response to deuterium ions over a wide range of energies was calibrated by using slotted CR-39 nuclear track detectors. A typical deuterium ion spectrum diagnosed in a recent experimental campaign is presented, which was produced from a thin deuterated plastic foil target irradiated by a high power laser.

  13. 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.

  14. 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.

  15. Probing the Interaction of Ionic Liquids with CO2: A Raman Spectroscopy and Ab Initio Study

    National Research Council Canada - National Science Library

    Eucker, IV, William

    2008-01-01

    ...) with selected ionic liquids (ILs). Raman spectroscopy and first principle quantum mechanical calculations were performed on selected IL solvents in contact with CO2 in the effort to discover how the solvents interact with the gas. ILs are salts...

  16. Ionic Liquid Epoxy Resin Monomers

    Science.gov (United States)

    Paley, Mark S. (Inventor)

    2013-01-01

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

  17. Studies in solid state ionics

    International Nuclear Information System (INIS)

    Jakes, D.; Rosenkranz, J.

    1987-01-01

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

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. 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.

  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. 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.

  6. Including cetaceans in multi-species assessment models using strandings data: why, how and what can we do about it?

    Directory of Open Access Journals (Sweden)

    Camilo Saavedra

    2014-07-01

    due to lack of good information because, unlike the case of commercial fish stocks, usually there are no timeseries of abundance estimates available and the biological information available has been derived from the examination of stranded and/or bycatch individuals which could generate biased estimates. Common dolphin is the more abundant species of small cetacean in the Atlantic coast of the Iberian Peninsula and for which more biological information is available. For this reason, we have used this species as an example to explain our approach to obtain estimates of all the biological parameters needed to build a cetacean population model from strandings data. Southern European hake stock is distributed from Gulf of Biscay to Strait of Gibraltar, along Atlantic coast of the Iberian Peninsula, and thus the common dolphin population we will try to model is the one which lies in this area, although it is considered that there is a single common dolphin population is continuous throughout the European Atlantic coast (Natoli, 2008. Due to their protected status, no timeseries of catches neither fishing biological samples exist in the area, in contrast as in commercial fish species. Therefore, the major source of biological information is derived from strandings, mainly collected by experienced personnel from the “Coordinadora para o Estudio dos Mamíferos Mariños” (CEMMA operating in Galicia (Northwest of Spain since 1990. From these data we have derived the direct and indirect information required for our model. However, only the following parameters: maximum and minimum dolphin length and weight, sex-ratio and proportion of dead dolphins exhibiting bycatch signs can be used without further data processing. From these parameters, the length-weight relationship can also be easily calculated for both males and females, in our case, by fitting a logarithmic regression. Nonetheless, to fit a growth curve is necessary to know the age of each stranded dolphin and

  7. 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

  8. Picosecond radiolysis of ionic liquids

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  9. Thermophysical properties of ionic liquids.

    Science.gov (United States)

    Rooney, David; Jacquemin, Johan; Gardas, Ramesh

    2010-01-01

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

  10. 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.

  11. 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.

  12. Ionic conductivity in irradiated KCL

    International Nuclear Information System (INIS)

    Vignolo Rubio, J.

    1979-01-01

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

  13. Ionic conductivity in irradiated KCL

    International Nuclear Information System (INIS)

    Vignolo Rubio, J.

    1979-01-01

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

  14. Bond ionicity in crystals of transition metal compounds

    International Nuclear Information System (INIS)

    Kesler, Ya.A.

    1989-01-01

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

  15. 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)

  16. Local fields in ionic crystals

    International Nuclear Information System (INIS)

    Claro, F.

    1981-08-01

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

  17. Ionic liquid-tolerant cellulase enzymes

    Science.gov (United States)

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

    2017-10-31

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

  18. Solution of the classical Yang–Baxter equation with an exotic symmetry, and integrability of a multi-species boson tunnelling model

    Energy Technology Data Exchange (ETDEWEB)

    Links, Jon, E-mail: jrl@maths.uq.edu.au

    2017-03-15

    Solutions of the classical Yang–Baxter equation provide a systematic method to construct integrable quantum systems in an algebraic manner. A Lie algebra can be associated with any solution of the classical Yang–Baxter equation, from which commuting transfer matrices may be constructed. This procedure is reviewed, specifically for solutions without skew-symmetry. A particular solution with an exotic symmetry is identified, which is not obtained as a limiting expansion of the usual Yang–Baxter equation. This solution facilitates the construction of commuting transfer matrices which will be used to establish the integrability of a multi-species boson tunnelling model. The model generalises the well-known two-site Bose–Hubbard model, to which it reduces in the one-species limit. Due to the lack of an apparent reference state, application of the algebraic Bethe Ansatz to solve the model is prohibitive. Instead, the Bethe Ansatz solution is obtained by the use of operator identities and tensor product decompositions.

  19. Fully non-linear multi-species Fokker-Planck-Landau collisions for gyrokinetic particle-in-cell simulations of fusion plasma

    Science.gov (United States)

    Hager, Robert; Yoon, E. S.; Ku, S.; D'Azevedo, E. F.; Worley, P. H.; Chang, C. S.

    2015-11-01

    We describe the implementation, and application of a time-dependent, fully nonlinear multi-species Fokker-Planck-Landau collision operator based on the single-species work of Yoon and Chang [Phys. Plasmas 21, 032503 (2014)] in the full-function gyrokinetic particle-in-cell codes XGC1 [Ku et al., Nucl. Fusion 49, 115021 (2009)] and XGCa. XGC simulations include the pedestal and scrape-off layer, where significant deviations of the particle distribution function from a Maxwellian can occur. Thus, in order to describe collisional effects on neoclassical and turbulence physics accurately, the use of a non-linear collision operator is a necessity. Our collision operator is based on a finite volume method using the velocity-space distribution functions sampled from the marker particles. Since the same fine configuration space mesh is used for collisions and the Poisson solver, the workload due to collisions can be comparable to or larger than the workload due to particle motion. We demonstrate that computing time spent on collisions can be kept affordable by applying advanced parallelization strategies while conserving mass, momentum, and energy to reasonable accuracy. We also show results of production scale XGCa simulations in the H-mode pedestal and compare to conventional theory. Work supported by US DOE OFES and OASCR.

  20. Multi-species coral Sr/Ca-based sea-surface temperature reconstruction using Orbicella faveolata and Siderastrea siderea from the Florida Straits

    Science.gov (United States)

    Flannery, Jennifer A.; Richey, Julie N.; Thirumalai, Kaustubh; Poore, Richard Z.; DeLong, Kristine L.

    2017-01-01

    We present new, monthly-resolved Sr/Ca-based sea-surface temperature (SST) records from two species of massive coral, Orbicella faveolata and Siderastrea siderea, from the Dry Tortugas National Park, FL, USA (DTNP). We combine these new records with published data from three additional S. siderea coral colonies to generate a 278-year long multi-species stacked Sr/Ca-SST record from DTNP. The composite record of mean annual Sr/Ca-SST at DTNP shows pronounced decadal-scale variability with a range of 1 to 2°C. Notable cool intervals in the Sr/Ca-derived SST lasting about a decade centered at ~1845, ~1935, and ~1965 are associated with reduced summer Sr/Ca-SST (monthly maxima < 29°C), and imply a reduction in the spatial extent of the Atlantic Warm Pool (AWP). There is significant coherence between the composite DTNP Sr/Ca-SST record and the Atlantic Multidecadal Oscillation (AMO) index, with the AMO lagging Sr/Ca-SST at DTNP by 9 years. Low frequency variability in the Gulf Stream surface transport, which originates near DTNP, may provide a link for the lagged relationship between multidecadal variability at DTNP and the AMO.

  1. IMP 2.0: a multi-species functional genomics portal for integration, visualization and prediction of protein functions and networks.

    Science.gov (United States)

    Wong, Aaron K; Krishnan, Arjun; Yao, Victoria; Tadych, Alicja; Troyanskaya, Olga G

    2015-07-01

    IMP (Integrative Multi-species Prediction), originally released in 2012, is an interactive web server that enables molecular biologists to interpret experimental results and to generate hypotheses in the context of a large cross-organism compendium of functional predictions and networks. The system provides biologists with a framework to analyze their candidate gene sets in the context of functional networks, expanding or refining their sets using functional relationships predicted from integrated high-throughput data. IMP 2.0 integrates updated prior knowledge and data collections from the last three years in the seven supported organisms (Homo sapiens, Mus musculus, Rattus norvegicus, Drosophila melanogaster, Danio rerio, Caenorhabditis elegans, and Saccharomyces cerevisiae) and extends function prediction coverage to include human disease. IMP identifies homologs with conserved functional roles for disease knowledge transfer, allowing biologists to analyze disease contexts and predictions across all organisms. Additionally, IMP 2.0 implements a new flexible platform for experts to generate custom hypotheses about biological processes or diseases, making sophisticated data-driven methods easily accessible to researchers. IMP does not require any registration or installation and is freely available for use at http://imp.princeton.edu. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  2. Multi-species consumer jams and the fall of guarded corals to crown-of-thorns seastar outbreaks [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Mohsen Kayal

    2017-11-01

    Full Text Available Outbreaks of predatory crown-of-thorns seastars (COTS can devastate coral reef ecosystems, yet some corals possess mutualistic guardian crabs that defend against COTS attacks. However, guarded corals do not always survive COTS outbreaks, with the ecological mechanisms sealing the fate of these corals during COTS infestations remaining unknown. In August 2008 in Moorea (17.539° S, 149.830° W, French Polynesia, an unusually dense multi-species aggregation of predators was observed feeding upon guarded corals following widespread coral decline due to COTS predation. Concurrent assaults from these amplified, mixed-species predator guilds likely overwhelm mutualistic crab defense, ultimately leading to the fall of guarded corals. Our observations indicate that guarded corals can sustain devastating COTS attacks for an extended duration, but eventually concede to intensifying assaults from diverse predators that aggregate in high numbers as alternative prey decays. The fall of guarded corals is therefore suggested to be ultimately driven by an indirect trophic cascade that leads to amplified attacks from diverse starving predators following prey decline, rather than COTS assaults alone.

  3. Multi-species consumer jams and the fall of guarded corals to crown-of-thorns seastar outbreaks [version 2; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Mohsen Kayal

    2018-03-01

    Full Text Available Outbreaks of predatory crown-of-thorns seastars (COTS can devastate coral reef ecosystems, yet some corals possess mutualistic guardian crabs that defend against COTS attacks. However, guarded corals do not always survive COTS outbreaks, with the ecological mechanisms sealing the fate of these corals during COTS infestations remaining unknown. In August 2008 in Moorea (17.539° S, 149.830° W, French Polynesia, an unusually dense multi-species aggregation of predators was observed feeding upon guarded corals following widespread coral decline due to COTS predation. Concurrent assaults from these amplified, mixed-species predator guilds likely overwhelm mutualistic crab defense, ultimately leading to the fall of guarded corals. Our observations indicate that guarded corals can sustain devastating COTS attacks for an extended duration, but eventually concede to intensifying assaults from diverse predators that aggregate in high numbers as alternative prey decays. The fall of guarded corals is therefore suggested to be ultimately driven by an indirect trophic cascade that leads to amplified attacks from diverse starving predators following prey decline, rather than COTS assaults alone.

  4. 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.

  5. Nanoparticle enhanced ionic liquid heat transfer fluids

    Science.gov (United States)

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

    2014-08-12

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

  6. 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.

  7. 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

  8. Catalysis in Molten Ionic Media

    DEFF Research Database (Denmark)

    Boghosian, Soghomon; Fehrmann, Rasmus

    2013-01-01

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

  9. 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.

  10. Ionic Adsorption and Desorption of CNT Nanoropes

    Directory of Open Access Journals (Sweden)

    Jun-Jun Shang

    2016-09-01

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

  11. 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.

  12. 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

  13. 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

  14. 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

  15. 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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-04-01

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

  17. 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.

  18. 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.

  19. 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

  20. Ionic versus nonionic contrast media

    International Nuclear Information System (INIS)

    Zylak, C.J.; Gafni, A.

    1988-01-01

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

  1. Biopolymer Processing Using Ionic Liquids

    Science.gov (United States)

    2014-08-07

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

  2. Lipid processing in ionic liquids

    DEFF Research Database (Denmark)

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

    2007-01-01

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

  3. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  4. Ionic Liquids to Replace Hydrazine

    Science.gov (United States)

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

    2011-01-01

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

  5. Ionic Liquids in Biomass Processing

    Science.gov (United States)

    Tan, Suzie Su Yin; Macfarlane, Douglas R.

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

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Multi-species constraint of anthropogenic and biogenic processes over North America during ACT-America summer 2016 and winter 2017 aircraft campaigns

    Science.gov (United States)

    Parazoo, N.; Bowman, K. W.; Kuai, L.; Liu, J.; Lee, M.; Baker, I. T.; Berry, J. A.; Davis, K. J.; Lauvaux, T.; DiGangi, J. P.; Sweeney, C.

    2017-12-01

    Multi-species measurements of CO, OCS, and SIF have the potential to attribute CO2 variability to productivity and anthropogenic emissions. ACT-America aircraft campaigns in summer 2016 and winter 2017 collected vertical profiles of these key species close to their sources, providing important constraints on CO2 sources across 3 unique regions in eastern North America. The CMS-Flux carbon cycle assimilation system uses satellite measurements of CO (MOPITT), CO2 (OCO-2), SIF (OCO-2), and OCS (TES) to determine regional CO2 sources due to fossil fuel emissions, biomass burning, and net biome exchange, providing independent flux constraints, and which can be propagated back to the atmosphere for direct comparison to aircraft data. Here, we evaluate tracer-tracer correlations between CO2, CO, and OCS from ACT-America aircraft data during fall and winter campaigns, and compare to posterior signals from CMS-Flux over the same period. To predict atmospheric OCS signals, we leverage mechanistic representations of OCS plant uptake and GPP in the SiB land surface model to determine OCS-GPP linear relationships, then use SIF optimized estimates of GPP to infer OCS fluxes. Our objectives in this study are 3 fold: (1) Determine consistency of regional source attributions from CMS-Flux with aircraft data from ACT-America; (2) Analyze observed (ACT-America) and predicted (CMS-Flux) tracer-tracer correlations across multiple seasons and regions to identify key biogenic and anthropogenic drivers; (3) Determine to what extent SIF and OCS are valid linear predictors of GPP spatial variability. Summertime evaluation of these tracers shows good correlation between OCS/CO2 and OCS/CO in the midwest but poorer correlation in the northeast possibly reflecting biogenic controls on CO2. Comparisons of observed and predicted CO and CO2 in the PBL with CMF-Flux data indicate positively correlated biases that reflect both transport and flux errors. These results are compared with the winter

  11. Near infra-red spectroscopy quantitative modelling of bivalve protein, lipid and glycogen composition using single-species versus multi-species calibration and validation sets

    Science.gov (United States)

    Bartlett, Jill K.; Maher, William A.; Purss, Matthew B. J.

    2018-03-01

    aggregated multi-species models include a greater range of bivalve composition, greater application to different bivalve species and reduced need to extensively sample individual species, that is required for obtain robust single species NIRS models.

  12. 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.

  13. On the Chemical Stabilities of Ionic Liquids

    OpenAIRE

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

    2009-01-01

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

  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. Membrane separation of ionic liquid solutions

    Science.gov (United States)

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

    2015-09-01

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

  16. 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...

  17. 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

  18. 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.

  19. Screening in dense ionic fluids

    International Nuclear Information System (INIS)

    Tosi, M.P.

    1991-01-01

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

  20. Ionic Structure at Dielectric Interfaces

    Science.gov (United States)

    Jing, Yufei

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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Regio and stereoselectivity in ionic cycloadditions

    Indian Academy of Sciences (India)

    WINTEC

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

  6. Principle and applications of ionic thermometric detectors

    International Nuclear Information System (INIS)

    Rosenkranz, J.; Jakes, D.

    1989-01-01

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

  7. 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

  8. Aqueous solutions of ionic liquids: microscopic assembly

    NARCIS (Netherlands)

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

    2016-01-01

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

  9. 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.

  10. CONTAIN calculations

    International Nuclear Information System (INIS)

    Scholtyssek, W.

    1995-01-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  11. 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

  12. 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.

  13. 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%.

  14. 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.

  15. 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

  16. 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.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  18. 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.

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

    Science.gov (United States)

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

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

    Science.gov (United States)

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

  1. Infrared spectroscopy of ionic clusters

    International Nuclear Information System (INIS)

    Price, J.M.

    1990-11-01

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

  2. Infrared spectroscopy of ionic clusters

    Energy Technology Data Exchange (ETDEWEB)

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

    1990-11-01

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

  3. 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

  4. Dielectric constant of ionic solutions: a field-theory approach.

    Science.gov (United States)

    Levy, Amir; Andelman, David; Orland, Henri

    2012-06-01

    We study the variation of the dielectric response of a dielectric liquid (e.g. water) when a salt is added to the solution. Employing field-theoretical methods, we expand the Gibbs free energy to first order in a loop expansion and calculate self-consistently the dielectric constant. We predict analytically the dielectric decrement which depends on the ionic strength in a complex way. Furthermore, a qualitative description of the hydration shell is found and is characterized by a single length scale. Our prediction fits rather well a large range of concentrations for different salts using only one fit parameter related to the size of ions and dipoles.

  5. 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.

  6. 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

  7. 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

  8. 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

  9. 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...

  10. Nanoarchitecture Control Enabled by Ionic Liquids

    Science.gov (United States)

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

    2017-04-01

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

  11. 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.

  12. 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

  13. 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

  14. Synthesis of hetero ionic compounds using dialkylcarbonate quaternization

    Energy Technology Data Exchange (ETDEWEB)

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

    2018-04-03

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

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

    NARCIS (Netherlands)

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

    2007-01-01

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

  16. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  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. Thioimidazolium Ionic Liquids as Tunable Alkylating Agents.

    Science.gov (United States)

    Guterman, Ryan; Miao, Han; Antonietti, Markus

    2018-01-19

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

  19. Thermodynamic Analysis of Ionic Compounds: Synthetic Applications.

    Science.gov (United States)

    Yoder, Claude H.

    1986-01-01

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

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

    Indian Academy of Sciences (India)

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

  1. ELECTROCATALYSIS OF HEMOGLOBIN IN IONIC LIQUID ...

    African Journals Online (AJOL)

    Preferred Customer

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

  2. Ionic Liquid Epoxy Composite Cryotanks, Phase I

    Data.gov (United States)

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

  3. Selective gas absorption by ionic liquids

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  4. 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....

  5. Modeling electrokinetics in ionic liquids: General

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-04-07

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

  6. IMPROVED SYNTHESIS OF ROOM TEMPERATURE IONIC LIQUIDS

    Science.gov (United States)

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

  7. Ionic liquid-nanoparticle hybrid electrolytes

    KAUST Repository

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

    2012-01-01

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

  8. 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.

  9. 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

  10. Study of thioglycosylation in ionic liquids

    Directory of Open Access Journals (Sweden)

    Ragauskas Arthur

    2006-06-01

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

  11. Symmetric Imidazolium-Based Paramagnetic Ionic Liquids

    Science.gov (United States)

    2017-11-29

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

  12. Ionic liquids in the synthesis of nanoobjects

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  13. Recent development of ionic liquid membranes

    OpenAIRE

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

    2016-01-01

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

  14. New electrolytes for aluminum production: Ionic liquids

    Science.gov (United States)

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

    2003-11-01

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

  15. Ionic secondary emission SIMS principles and instrumentation

    International Nuclear Information System (INIS)

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

    1998-01-01

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

  16. Probing Lipid Bilayers under Ionic Imbalance.

    Science.gov (United States)

    Lin, Jiaqi; Alexander-Katz, Alfredo

    2016-12-06

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

  17. Polarization versus Temperature in Pyridinium Ionic Liquids

    DEFF Research Database (Denmark)

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

    2014-01-01

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

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

    OpenAIRE

    Marr, Patricia C.; Marr, Andrew C.

    2016-01-01

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

  19. Task-specific ionic liquids for solubilizing metal compounds

    OpenAIRE

    Thijs, Ben

    2007-01-01

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

  20. Fast Ignition and Sustained Combustion of Ionic Liquids

    Science.gov (United States)

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

    2016-01-01

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

  1. 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.

  2. 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

  3. Ionic liquids in drug delivery.

    Science.gov (United States)

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

    2013-10-01

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

  4. The structure of ionic liquids

    CERN Document Server

    Gontrani, Lorenzo

    2014-01-01

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

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

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1978-01-01

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

  6. (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

  7. Reliability calculations

    International Nuclear Information System (INIS)

    Petersen, K.E.

    1986-03-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  8. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  9. Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics.

    Science.gov (United States)

    Kirch, Alexsandro; de Almeida, James M; Miranda, Caetano R

    2018-05-10

    The complexity displayed by nanofluidic-based systems involves electronic and dynamic aspects occurring across different size and time scales. To properly model such kind of system, we introduced a top-down multilevel approach, combining molecular dynamics simulations (MD) with first-principles electronic transport calculations. The potential of this technique was demonstrated by investigating how the water and ionic flow through a (6,6) carbon nanotube (CNT) influences its electronic transport properties. We showed that the confinement on the CNT favors the partially hydrated Na, Cl, and Li ions to exchange charge with the nanotube. This leads to a change in the electronic transmittance, allowing for the distinguishing of cations from anions. Such an ionic trace may handle an indirect measurement of the ionic current that is recorded as a sensing output. With this case study, we are able to show the potential of this top-down multilevel approach, to be applied on the design of novel nanofluidic devices.

  10. Anion influence on thermophysical properties of ionic liquids: 1-butylpyridinium tetrafluoroborate and 1-butylpyridinium triflate.

    Science.gov (United States)

    Bandrés, Isabel; Royo, Félix M; Gascón, Ignacio; Castro, Miguel; Lafuente, Carlos

    2010-03-18

    The thermophysical properties of two pyridinium-based ionic liquids, 1-butylpyridinium tetrafluoroborate and 1-butylpyridinium triflate, have been measured. Thus, densities, refractive indices, speeds of sound, viscosities, surface tensions, isobaric molar heat capacities, and thermal properties have been experimentally determined over a wide range of temperatures. The comparison of the properties of the two ionic liquids has allowed us to analyze in detail the anion influence. Moreover, useful derived properties have been calculated from the results. On the other hand, the influence of the lack of a substituent in the cation has been evaluated when properties of 1-butylpyridinium tetrafluoroborate have been contrasted to those of 1-butyl-n-methylpyridinium tetrafluoroborate, (n = 2, 3, or 4). The study has been carried out paying special attention to interactions between ions in order to elucidate the desired relationship between properties and structural characteristics of ionic liquids.

  11. 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

  12. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  13. Nanoparticle transport in water-unsaturated porous media: effects of solution ionic strength and flow rate

    International Nuclear Information System (INIS)

    Prédélus, Dieuseul; Lassabatere, Laurent; Louis, Cédric; Gehan, Hélène; Brichart, Thomas; Winiarski, Thierry; Angulo-Jaramillo, Rafael

    2017-01-01

    This paper presents the influence of ionic strength and flow on nanoparticle (NP) retention rate in an unsaturated calcareous medium, originating from a heterogeneous glaciofluvial deposit of the region of Lyon (France). Laboratory columns 10 cm in diameter and 30 cm in length were used. Silica nanoparticles (Au-SiO 2 -FluoNPs), with hydrodynamic diameter ranging from 50 to 60 nm and labeled with fluorescein derivatives, were used to simulate particle transport, and bromide was used to characterize flow. Three flow rates and five different ionic strengths were tested. The transfer model based on fractionation of water into mobile and immobile fractions was coupled with the attachment/detachment model to fit NPs breakthrough curves. The results show that increasing flow velocity induces a decrease in nanoparticle retention, probably as the result of several physical but also geochemical factors. The results show that NPs retention increases with ionic strength. However, an inversion of retention occurs for ionic strength >5.10 −2  M, which has been scarcely observed in previous studies. The measure of zeta potential and DLVO calculations show that NPs may sorb on both solid-water and air-water interfaces. NPs size distribution shows the potential for nanoparticle agglomeration mostly at low pH, leading to entrapment in the soil pores. These mechanisms are highly sensitive to both hydrodynamic and geochemical conditions, which explains their high sensitivity to flow rates and ionic strength.

  14. 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

  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. Nanoparticle transport in water-unsaturated porous media: effects of solution ionic strength and flow rate

    Energy Technology Data Exchange (ETDEWEB)

    Prédélus, Dieuseul; Lassabatere, Laurent, E-mail: laurent.lassabatere@entpe.fr [Université de Lyon, Laboratoire d’Ecologie des Hydrosystèmes Naturels et Anthropisés, LEHNA (France); Louis, Cédric; Gehan, Hélène [Nano-H S.A.S., 2 place de l’Europe, Bâtiment A, Parc d’activité VALAD (France); Brichart, Thomas [Université Lyon 1-CNRS, Institut Lumière Matière, UMR 5306 CNRS (France); Winiarski, Thierry; Angulo-Jaramillo, Rafael [Université de Lyon, Laboratoire d’Ecologie des Hydrosystèmes Naturels et Anthropisés, LEHNA (France)

    2017-03-15

    This paper presents the influence of ionic strength and flow on nanoparticle (NP) retention rate in an unsaturated calcareous medium, originating from a heterogeneous glaciofluvial deposit of the region of Lyon (France). Laboratory columns 10 cm in diameter and 30 cm in length were used. Silica nanoparticles (Au-SiO{sub 2}-FluoNPs), with hydrodynamic diameter ranging from 50 to 60 nm and labeled with fluorescein derivatives, were used to simulate particle transport, and bromide was used to characterize flow. Three flow rates and five different ionic strengths were tested. The transfer model based on fractionation of water into mobile and immobile fractions was coupled with the attachment/detachment model to fit NPs breakthrough curves. The results show that increasing flow velocity induces a decrease in nanoparticle retention, probably as the result of several physical but also geochemical factors. The results show that NPs retention increases with ionic strength. However, an inversion of retention occurs for ionic strength >5.10{sup −2} M, which has been scarcely observed in previous studies. The measure of zeta potential and DLVO calculations show that NPs may sorb on both solid-water and air-water interfaces. NPs size distribution shows the potential for nanoparticle agglomeration mostly at low pH, leading to entrapment in the soil pores. These mechanisms are highly sensitive to both hydrodynamic and geochemical conditions, which explains their high sensitivity to flow rates and ionic strength.

  18. Ionic liquid processing of cellulose.

    Science.gov (United States)

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

    2012-02-21

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

  19. Ionic liquids behave as dilute electrolyte solutions

    Science.gov (United States)

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

    2013-01-01

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

  20. 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

  1. 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.

  2. 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.

  3. Solid state ionics: a Japan perspective

    Science.gov (United States)

    Yamamoto, Osamu

    2017-12-01

    The 70-year history of scientific endeavor of solid state ionics research in Japan is reviewed to show the contribution of Japanese scientists to the basic science of solid state ionics and its applications. The term 'solid state ionics' was defined by Takehiko Takahashi of Nagoya University, Japan: it refers to ions in solids, especially solids that exhibit high ionic conductivity at a fairly low temperature below their melting points. During the last few decades of exploration, many ion conducting solids have been discovered in Japan such as the copper-ion conductor Rb4Cu16I7Cl13, proton conductor SrCe1-xYxO3, oxide-ion conductor La0.9Sr0.9Ga0.9Mg0.1O3, and lithium-ion conductor Li10GeP2S12. Rb4Cu16I7Cl13 has a conductivity of 0.33 S cm-1 at 25 °C, which is the highest of all room temperature ion conductive solid electrolytes reported to date, and Li10GeP2S12 has a conductivity of 0.012 S cm-1 at 25 °C, which is the highest among lithium-ion conductors reported to date. Research on high-temperature proton conducting ceramics began in Japan. The history, the discovery of novel ionic conductors and the story behind them are summarized along with basic science and technology.

  4. 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

  5. Ginzburg criterion for ionic fluids: the effect of Coulomb interactions.

    Science.gov (United States)

    Patsahan, O

    2013-08-01

    The effect of the Coulomb interactions on the crossover between mean-field and Ising critical behavior in ionic fluids is studied using the Ginzburg criterion. We consider the charge-asymmetric primitive model supplemented by short-range attractive interactions in the vicinity of the gas-liquid critical point. The model without Coulomb interactions exhibiting typical Ising critical behavior is used to calibrate the Ginzburg temperature of the systems comprising electrostatic interactions. Using the collective variables method, we derive a microscopic-based effective Hamiltonian for the full model. We obtain explicit expressions for all the relevant Hamiltonian coefficients within the framework of the same approximation, i.e., the one-loop approximation. Then we consistently calculate the reduced Ginzburg temperature t(G) for both the purely Coulombic model (a restricted primitive model) and the purely nonionic model (a hard-sphere square-well model) as well as for the model parameters ranging between these two limiting cases. Contrary to the previous theoretical estimates, we obtain the reduced Ginzburg temperature for the purely Coulombic model to be about 20 times smaller than for the nonionic model. For the full model including both short-range and long-range interactions, we show that t(G) approaches the value found for the purely Coulombic model when the strength of the Coulomb interactions becomes sufficiently large. Our results suggest a key role of Coulomb interactions in the crossover behavior observed experimentally in ionic fluids as well as confirm the Ising-like criticality in the Coulomb-dominated ionic systems.

  6. Ionic conductivity of N-alkyl pyridinium halides mesophases

    International Nuclear Information System (INIS)

    Meftah, Ahmed

    1980-01-01

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

  7. Post-Colonization Interval Estimates Using Multi-Species Calliphoridae Larval Masses and Spatially Distinct Temperature Data Sets: A Case Study

    Science.gov (United States)

    Weatherbee, Courtney R.; Pechal, Jennifer L.; Stamper, Trevor; Benbow, M. Eric

    2017-01-01

    Common forensic entomology practice has been to collect the largest Diptera larvae from a scene and use published developmental data, with temperature data from the nearest weather station, to estimate larval development time and post-colonization intervals (PCIs). To evaluate the accuracy of PCI estimates among Calliphoridae species and spatially distinct temperature sources, larval communities and ambient air temperature were collected at replicate swine carcasses (N = 6) throughout decomposition. Expected accumulated degree hours (ADH) associated with Cochliomyia macellaria and Phormia regina third instars (presence and length) were calculated using published developmental data sets. Actual ADH ranges were calculated using temperatures recorded from multiple sources at varying distances (0.90 m–7.61 km) from the study carcasses: individual temperature loggers at each carcass, a local weather station, and a regional weather station. Third instars greatly varied in length and abundance. The expected ADH range for each species successfully encompassed the average actual ADH for each temperature source, but overall under-represented the range. For both calliphorid species, weather station data were associated with more accurate PCI estimates than temperature loggers associated with each carcass. These results provide an important step towards improving entomological evidence collection and analysis techniques, and developing forensic error rates. PMID:28375172

  8. Post-Colonization Interval Estimates Using Multi-Species Calliphoridae Larval Masses and Spatially Distinct Temperature Data Sets: A Case Study

    Directory of Open Access Journals (Sweden)

    Courtney R. Weatherbee

    2017-04-01

    Full Text Available Common forensic entomology practice has been to collect the largest Diptera larvae from a scene and use published developmental data, with temperature data from the nearest weather station, to estimate larval development time and post-colonization intervals (PCIs. To evaluate the accuracy of PCI estimates among Calliphoridae species and spatially distinct temperature sources, larval communities and ambient air temperature were collected at replicate swine carcasses (N = 6 throughout decomposition. Expected accumulated degree hours (ADH associated with Cochliomyia macellaria and Phormia regina third instars (presence and length were calculated using published developmental data sets. Actual ADH ranges were calculated using temperatures recorded from multiple sources at varying distances (0.90 m–7.61 km from the study carcasses: individual temperature loggers at each carcass, a local weather station, and a regional weather station. Third instars greatly varied in length and abundance. The expected ADH range for each species successfully encompassed the average actual ADH for each temperature source, but overall under-represented the range. For both calliphorid species, weather station data were associated with more accurate PCI estimates than temperature loggers associated with each carcass. These results provide an important step towards improving entomological evidence collection and analysis techniques, and developing forensic error rates.

  9. 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?

  10. 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?

  11. Desulfurization of oxidized diesel using ionic liquids

    Science.gov (United States)

    Wilfred, Cecilia D.; Salleh, M. Zulhaziman M.; Mutalib, M. I. Abdul

    2014-10-01

    The extraction of oxidized sulfur compounds from diesel were carried out using ten types of ionic liquids consisting of different cation and anion i.e. 1-ethyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazoium thiocyanate, 1-butyl-3-methylimidazoium dicyanamide, 1-butyl-3-methylimidazolium trifluoromethanesulfonate, 1-butyl-3-methylimidazoliumhexafluorophosphate, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate, trioctylmethylammonium chloride, 1-propionitrile-3-butylimidazolium thiocyanate, 1-propionitrile-3-butylimidazolium dicyanamide and 1-butyl-6-methylquinolinium dicyanamide. The oxidation of diesel was successfully done using phosphotungstic acid as the catalyst, hydrogen peroxide (H2O2) as the oxidant and trioctylmethylammonium chloride as the phase transfer agent. The oxidation of diesel changes the sulfur compounds into sulfone which increases its polarity and enhances the ionic liquid's extraction performance. Result showed that ionic liquid [C4mquin][N(CN)2] performed the highest sulfur removal (91% at 1:5 diesel:IL ratio) compared to the others.

  12. Synthesis and characterization of new ionic liquids

    International Nuclear Information System (INIS)

    Oliveira, L.M.C. de; Mattedi, S.; Boaventura, J.S.; Iglesias, M.; Universidad de Santiago de Compostela

    2010-01-01

    In recent years, ionic liquids have been highlighted for its potential in various industrial applications. Among them, the salts of Broensted has a promising profile for the low toxicity, low cost and simple synthesis. This paper presents the synthesis and characterization of new salts of Bronsted with branched (lactate) or large chain anions (oleate) for future use as additives promoters of proton conductivity in fuel cells of ethanol. Experimental data were measured for density, sound velocity and conductivity of pure ionic liquids and mixtures. The density decreases linearly with increasing temperature, and sound velocity shows a similar trend, but not linear. The conductivity increases according to the Arrhenius model with activation energy less than 10 J/mol. Tests NMR, FTIR and TGA confirm ionic structure and thermal stability up to 165 deg C. (author)

  13. BWR radiation buildup control with ionic zinc

    International Nuclear Information System (INIS)

    Marble, W.J.; Wood, C.J.; Leighty, C.E.; Green, T.A.

    1986-01-01

    In 1983 a hypothesis was disclosed which suggested that the presence of ionic zinc in the reactor water of the BWR could reduce radiation buildup. This hypothesis was developed from correlations of plant data, and subsequently, from laboratory experiments which demonstrated clearly that ionic zinc inhibits the corrosion of stainless steel. The benefits of zinc addition have been measured at the Vallecitos Nuclear Center under and EPRI/GE project. Experimentation and analyses have been performed to evaluate the impact of intentional zinc addition on the IGSCC characteristics of primary system materials and on the performance of the nuclear fuel. It has been concluded that no negative effects are expected. The author conclude that the intentional addition of ionic zinc to the BWR reactor water at a concentration of approximately 10 ppb will provide major benefits in controlling the Co-60 buildup on primary system stainless steel surfaces. The intentional addition of zinc is now a qualified technique for use in BWRs

  14. Selective Ionic Transport Pathways in Phosphorene.

    Science.gov (United States)

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

    2016-04-13

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

  15. 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.

  16. 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.)

  17. 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.

  18. Thermoelectric Generators Based on Ionic Liquids

    Science.gov (United States)

    Laux, Edith; Uhl, Stefanie; Jeandupeux, Laure; López, Pilar Pérez; Sanglard, Pauline; Vanoli, Ennio; Marti, Roger; Keppner, Herbert

    2018-06-01

    Looking at energy harvesting using body or waste heat for portable electronic or on-board devices, Ionic liquids are interesting candidates as thermoactive materials in thermoelectric generators (TEGs) because of their outstanding properties. Two different kinds of ionic liquid, with alkylammonium and choline as cations, were studied, whereby different anions and redox couples were combined. This study focussed on the intention to find non-hazardous and environmentally friendly ionic liquids for TEGs to be selected among the thousands that can potentially be used. Seebeck coefficients (SEs) as high as - 15 mV/K were measured, in a particular case for an electrode temperature difference of 20 K. The bottleneck of our TEG device is still the abundance of negative SE liquids matching the internal resistance with the existing positive SE-liquids at series connections. In this paper, we show further progress in finding increased negative SE liquids. For current extraction from the TEG, the ionic liquid must be blended with a redox couple, allowing carrier exchange in a cyclic process under a voltage which is incuced by the asymmetry of the generator in terms of hot and cold electrodes. In our study, two types of redox pairs were tested. It was observed that a high SE of an ionic liquid/redox blend is not a sufficient condition for high power output. It appears that more complex effects between the ionic liquid and the electrode determine the magnitude of the final current/power output. The physico-chemical understanding of such a TEG cell is not yet available.

  19. 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

  20. Computationally Efficient Prediction of Ionic Liquid Properties

    DEFF Research Database (Denmark)

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

    2014-01-01

    Due to fundamental differences, room-temperature ionic liquids (RTIL) are significantly more viscous than conventional molecular liquids and require long simulation times. At the same time, RTILs remain in the liquid state over a much broader temperature range than the ordinary liquids. We exploit...... to ambient temperatures. We numerically prove the validity of the proposed concept for density and ionic diffusion of four different RTILs. This simple method enhances the computational efficiency of the existing simulation approaches as applied to RTILs by more than an order of magnitude....

  1. Diffusion of Magnetized Binary Ionic Mixtures at Ultracold Plasma Conditions

    Science.gov (United States)

    Vidal, Keith R.; Baalrud, Scott D.

    2017-10-01

    Ultracold plasma experiments offer an accessible means to test transport theories for strongly coupled systems. Application of an external magnetic field might further increase their utility by inhibiting heating mechanisms of ions and electrons and increasing the temperature at which strong coupling effects are observed. We present results focused on developing and validating a transport theory to describe binary ionic mixtures across a wide range of coupling and magnetization strengths relevant to ultracold plasma experiments. The transport theory is an extension of the Effective Potential Theory (EPT), which has been shown to accurately model correlation effects at these conditions, to include magnetization. We focus on diffusion as it can be measured in ultracold plasma experiments. Using EPT within the framework of the Chapman-Enskog expansion, the parallel and perpendicular self and interdiffusion coefficients for binary ionic mixtures with varying mass ratios are calculated and are compared to molecular dynamics simulations. The theory is found to accurately extend Braginskii-like transport to stronger coupling, but to break down when the magnetization strength becomes large enough that the typical gyroradius is smaller than the interaction scale length. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-16-1-0221.

  2. Applications of ionic liquids in polymer science and technology

    CERN Document Server

    2015-01-01

    This book summarizes the latest knowledge in the science and technology of ionic liquids and polymers in different areas. Ionic liquids (IL) are actively being investigated in polymer science and technology for a number of different applications. In the first part of the book the authors present the particular properties of ionic liquids as speciality solvents. The state-of-the art in the use of ionic liquids in polymer synthesis and modification reactions including polymer recycling is outlined. The second part focuses on the use of ionic liquids as speciality additives such as plasticizers or antistatic agents.  The third part examines the use of ionic liquids in the design of functional polymers (usually called polymeric ionic liquids (PIL) or poly(ionic liquids)). Many important applications in diverse scientific and industrial areas rely on these polymers, like polymer electrolytes in electrochemical devices, building blocks in materials science, nanocomposites, gas membranes, innovative anion sensitive...

  3. Physical Chemistry of Reaction Dynamics in Ionic Liquid

    Energy Technology Data Exchange (ETDEWEB)

    Maroncelli, Mark [Pennsylvania State Univ., University Park, PA (United States)

    2016-10-02

    Work completed over the past year mainly involves finishing studies related to solvation dynamics in ionic liquids, amplifying and extending our initial PFG-NMR work on solute diffusion, and learning how to probe rotational dynamics in ionic liquids.

  4. Ionic systems in materials research : new materials and processes based on ionic polymerizations and/or ionic liquids

    NARCIS (Netherlands)

    Guerrero-Sanchez, C.A.

    2007-01-01

    Systems based on ionic interactions are usually related to reversible processes and/or transitory chemical states and, nowadays, they are believed to be key factors for the understanding and for the development of processes in several branches of chemistry and materials research. During the last

  5. Synthetic Organic Electrochemistry in Ionic Liquids: The Viscosity Question

    Directory of Open Access Journals (Sweden)

    Scott T. Handy

    2011-07-01

    Full Text Available Ionic liquids are obvious candidates for use in electrochemical applications due to their ionic character. Nevertheless, relatively little has been done to explore their application in electrosynthesis. We have studied the Shono oxidation of arylamines and carbamates using ionic liquids as recyclable solvents and have noted that the viscosity of the medium is a major problem, although with the addition of sufficient co-solvent, good results and excellent recovery and recycling of the ionic liquid can be achieved.

  6. Application of Ionic Liquids in Amperometric Gas Sensors.

    Science.gov (United States)

    Gębicki, Jacek; Kloskowski, Adam; Chrzanowski, Wojciech; Stepnowski, Piotr; Namiesnik, Jacek

    2016-01-01

    This article presents an analysis of available literature data on metrological parameters of the amperometric gas sensors containing ionic liquids as an electrolyte. Four mechanism types of signal generation in amperometric sensors with ionic liquid are described. Moreover, this article describes the influence of selected physico-chemical properties of the ionic liquids on the metrological parameters of these sensors. Some metrological parameters are also compared for amperometric sensors with GDE and SPE electrodes and with ionic liquids for selected analytes.

  7. Ionic Liquids as Extraction Media for Metal Ions

    Science.gov (United States)

    Hirayama, Naoki

    In solvent extraction separation of metal ions, recently, many researchers have investigated possible use of hydrophobic ionic liquids as extraction media instead of organic solvents. Ionic liquids are salts of liquid state around room temperature and can act not only as solvents but also as ion-exchangers. Therefore, the extraction mechanism of metal ions into ionic liquids is complicated. This review presents current overview and perspective on evaluation of nature of hydrophobic ionic liquids as extraction media for metal ions.

  8. Effect of Ionic Strength on Settling of Activated Sludge

    OpenAIRE

    M Ahmadi Moghadam, M Soheili, MM Esfahani

    2005-01-01

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

  9. PEG-bis phosphonic acid based ionic supramolecular structures

    DEFF Research Database (Denmark)

    Gonzalez, Lidia; Skov, Anne Ladegaard; Hvilsted, Søren

    2014-01-01

    . The resulting ionic assemblies are very comprehensively characterized by ATR-FTIR, proton, and carbon-13 NMR spectroscopy that unequivocally demonstrate the ionic network formation through ammonium phophonates. The resulting salt and ionic networks are additionally analyzed by differential scanning calorimetry...... and thermogravimetric analysis. The conclusion is that mixing the virgin components at room temperature spontaneously form either a salt or ionic supramolecular networks. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim....

  10. 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.

  11. 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).

  12. Ionic liquid containing hydroxamate and N-alkyl sulfamate ions

    Science.gov (United States)

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

    2016-03-15

    Embodiments of the invention are related to ionic liquids and more specifically to ionic liquids used in electrochemical metal-air cells in which the ionic liquid includes a cation and an anion selected from hydroxamate and/or N-alkyl sulfamate anions.

  13. 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

  14. 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.

  15. Supported ionic liquid-phase (SILP) catalysis

    DEFF Research Database (Denmark)

    Riisager, Anders; Fehrmann, Rasmus; Wasserscheid, P.

    2005-01-01

    The concept of supported ionic liquid-phase (SILP) catalysis has been demonstrated for gas- and liquid-phase continuous fixed-bed reactions using rhodium phosphine catalyzed hydroformylation of propene and 1-octene as examples. The nature of the support had important influence on both the catalytic...

  16. Ionic conduction in the solid state

    Indian Academy of Sciences (India)

    Unknown

    Li+, its lower weight, ease of handling and its poten- tial use in high energy density batteries. Li2SiO4 is one of the .... that influence the ionic conductivity of a crystal the activation energy is of utmost importance since the .... fraction techniques are commonly employed to elu- cidate the structure features of superionic solids.

  17. High H⁻ ionic conductivity in barium hydride.

    Science.gov (United States)

    Verbraeken, Maarten C; Cheung, Chaksum; Suard, Emmanuelle; Irvine, John T S

    2015-01-01

    With hydrogen being seen as a key renewable energy vector, the search for materials exhibiting fast hydrogen transport becomes ever more important. Not only do hydrogen storage materials require high mobility of hydrogen in the solid state, but the efficiency of electrochemical devices is also largely determined by fast ionic transport. Although the heavy alkaline-earth hydrides are of limited interest for their hydrogen storage potential, owing to low gravimetric densities, their ionic nature may prove useful in new electrochemical applications, especially as an ionically conducting electrolyte material. Here we show that barium hydride shows fast pure ionic transport of hydride ions (H(-)) in the high-temperature, high-symmetry phase. Although some conductivity studies have been reported on related materials previously, the nature of the charge carriers has not been determined. BaH2 gives rise to hydride ion conductivity of 0.2 S cm(-1) at 630 °C. This is an order of magnitude larger than that of state-of-the-art proton-conducting perovskites or oxide ion conductors at this temperature. These results suggest that the alkaline-earth hydrides form an important new family of materials, with potential use in a number of applications, such as separation membranes, electrochemical reactors and so on.

  18. 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.

  19. SANS analysis of aqueous ionic perfluoropolyether micelles

    CERN Document Server

    Gambi, C M C; Chittofrati, A; Pieri, R; Baglioni, P; Teixeira, J

    2002-01-01

    Preliminary SANS results of ionic chlorine terminated perfluoropolyether micelles in water are given. The experimental spectra have been analyzed by a two-shell ellipsoidal model for the micellar form factor and a screened Coulombic plus hard-sphere repulsion potential for the structure factor. (orig.)

  20. Tilts and Ionic Shifts in Rhombohedral Perovskites

    NARCIS (Netherlands)

    Noheda, Beatriz; Duan, Ning; Cereceda, Noé; Gonzalo, Julio A.

    1998-01-01

    We make a comparative analysis of rhombohedral perovskites (ABO3) with/without oxygen rotations and ionic shifts, within the framework of a generalised effective field approach. We analyse available data on LaAlO3 and LiTaO3 and new data on Zr-rich PZT, examples of three different ways of structural

  1. Mechanistic aspects of ionic reactions in flames

    DEFF Research Database (Denmark)

    Egsgaard, H.; Carlsen, L.

    1993-01-01

    Some fundamentals of the ion chemistry of flames are summarized. Mechanistic aspects of ionic reactions in flames have been studied using a VG PlasmaQuad, the ICP-system being substituted by a simple quartz burner. Simple hydrocarbon flames as well as sulfur-containing flames have been investigated...

  2. Desalination of aqueous media using ionic liquids

    NARCIS (Netherlands)

    2014-01-01

    The present invention relates to a method for extracting metal and/or metalloid ions from an aqueous medium, comprising the steps of: a) mixing the aqueous medium with an ionic liquid comprising an aliphatic carboxylate anion having at least one unsaturated carbon-carbon bond, or and/or with a

  3. Vaporisation of a dicationic ionic liquid.

    Science.gov (United States)

    Lovelock, Kevin R J; Deyko, Alexey; Corfield, Jo-Anne; Gooden, Peter N; Licence, Peter; Jones, Robert G

    2009-02-02

    Highest heat of vaporization yet: The dicationic ionic liquid [C(3)(C(1)Im)(2)][Tf(2)N](2) evaporates as a neutral ion triplet. These neutral ion triplets can then be ionised to form singly and doubly charged ions. The mass spectrum exhibits the dication attached to one remaining anion, and the naked dication itself (see picture).

  4. Evaluation of ionic liquids as absorbents for ammonia absorption refrigeration cycles using COSMO-based process simulations

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz, E.; Ferro, V.R., E-mail: victor.ferro@uam.es; Riva, J. de; Moreno, D.; Palomar, J.

    2014-06-01

    Highlights: • NH{sub 3}–IL absorption cycles are modeled by COSMO-based Aspen simulations. • Proposed a priori computational approach is validated using experimental data. • Cycle performance was analyzed for conventional and task-specific ILs. • IL solvents with high NH{sub 3} absorption capacity improve the cycle performance. • Using IL mixtures is revealed as promising alternative in NH{sub 3} absorption applications. - Abstract: COSMO-based process simulations with Aspen Plus/Aspen HYSYS are used, for the first time, to a priori estimate the thermodynamic performance of ammonia absorption refrigeration cycles using ionic liquids as absorbents. This allows not only broadening the criteria set used to select/design ionic liquids with optimized properties to be used in that role, but also evaluating innovative strategies to improve the cycle’s performances. COSMO-RS method provides the information required for both creating the ionic liquid non-database components and specifying the COSMOSAC property model to perform Aspen Plus calculations. The computational procedure used here gives at the same time reasonable good property predictions of the vapor (refrigerant) and the condensed (ammonia + ionic liquid) phases as well as physically consistent estimations of the cycle’s performance under different conditions. Current results agree with those previously reported in the literature for several ionic liquid-based systems taken for comparison. In addition, task-specific ionic liquids, with improved properties for ammonia absorption, and also binary ionic liquid mixtures are considered in the analysis. It is obtained that ionic liquids showing higher ammonia absorption capacity among the considered absorbents simultaneously provide the best cycle’s performances. The cycle performances vary in relatively wide intervals depending on the ammonia concentration in the (refrigerant + absorbent) solutions. This behavior is strongly modulated by the ammonia

  5. Evaluation of ionic liquids as absorbents for ammonia absorption refrigeration cycles using COSMO-based process simulations

    International Nuclear Information System (INIS)

    Ruiz, E.; Ferro, V.R.; Riva, J. de; Moreno, D.; Palomar, J.

    2014-01-01

    Highlights: • NH 3 –IL absorption cycles are modeled by COSMO-based Aspen simulations. • Proposed a priori computational approach is validated using experimental data. • Cycle performance was analyzed for conventional and task-specific ILs. • IL solvents with high NH 3 absorption capacity improve the cycle performance. • Using IL mixtures is revealed as promising alternative in NH 3 absorption applications. - Abstract: COSMO-based process simulations with Aspen Plus/Aspen HYSYS are used, for the first time, to a priori estimate the thermodynamic performance of ammonia absorption refrigeration cycles using ionic liquids as absorbents. This allows not only broadening the criteria set used to select/design ionic liquids with optimized properties to be used in that role, but also evaluating innovative strategies to improve the cycle’s performances. COSMO-RS method provides the information required for both creating the ionic liquid non-database components and specifying the COSMOSAC property model to perform Aspen Plus calculations. The computational procedure used here gives at the same time reasonable good property predictions of the vapor (refrigerant) and the condensed (ammonia + ionic liquid) phases as well as physically consistent estimations of the cycle’s performance under different conditions. Current results agree with those previously reported in the literature for several ionic liquid-based systems taken for comparison. In addition, task-specific ionic liquids, with improved properties for ammonia absorption, and also binary ionic liquid mixtures are considered in the analysis. It is obtained that ionic liquids showing higher ammonia absorption capacity among the considered absorbents simultaneously provide the best cycle’s performances. The cycle performances vary in relatively wide intervals depending on the ammonia concentration in the (refrigerant + absorbent) solutions. This behavior is strongly modulated by the ammonia absorption

  6. VOC and HAP recovery using ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Michael R. Milota : Kaichang Li

    2007-05-29

    During the manufacture of wood composites, paper, and to a lesser extent, lumber, large amounts of volatile organic compounds (VOCs) such as terpenes, formaldehyde, and methanol are emitted to air. Some of these compounds are hazardous air pollutants (HAPs). The air pollutants produced in the forest products industry are difficult to manage because the concentrations are very low. Presently, regenerative thermal oxidizers (RTOs and RCOs) are commonly used for the destruction of VOCs and HAPs. RTOs consume large amounts of natural gas to heat air and moisture. The combustion of natural gas generates increased CO2 and NOx, which have negative implications for global warming and air quality. The aforementioned problems are addressed by an absorption system containing a room-temperature ionic liquid (RTIL) as an absorbent. RTILs are salts, but are in liquid states at room temperature. RTILs, an emerging technology, are receiving much attention as replacements for organic solvents in industrial processes with significant cost and environmental benefits. Some of these processes include organic synthesis, extraction, and metal deposition. RTILs would be excellent absorbents for exhausts from wood products facilities because of their unique properties: no measurable vapor pressure, high solubility of wide range of organic compounds, thermal stability to 200°C (almost 400°F), and immisciblity with water. Room temperature ionic liquids were tested as possible absorbents. Four were imidizolium-based and were eight phosphonium-based. The imidizolium-based ionic liquids proved to be unstable at the conditions tested and in the presence of water. The phosphonium-based ionic liquids were stable. Most were good absorbents; however, cleaning the contaminates from the ionic liquids was problematic. This was overcome with a higher temperature (120°C) than originally proposed and a very low pressure (1 kPa. Absorption trials were conducted with tetradecy

  7. Reconstruction of electrocardiogram using ionic current models for heart muscles.

    Science.gov (United States)

    Yamanaka, A; Okazaki, K; Urushibara, S; Kawato, M; Suzuki, R

    1986-11-01

    A digital computer model is presented for the simulation of the electrocardiogram during ventricular activation and repolarization (QRS-T waves). The part of the ventricular septum and the left ventricular free wall of the heart are represented by a two dimensional array of 730 homogeneous functional units. Ionic currents models are used to determine the spatial distribution of the electrical activities of these units at each instant of time during simulated cardiac cycle. In order to reconstruct the electrocardiogram, the model is expanded three-dimensionally with equipotential assumption along the third axis and then the surface potentials are calculated using solid angle method. Our digital computer model can be used to improve the understanding of the relationship between body surface potentials and intracellular electrical events.

  8. Modeling of ionic transport in solid polymer electrolytes

    International Nuclear Information System (INIS)

    Cheang, P L; Teo, L L; Lim, T L

    2010-01-01

    A Monte Carlo model describing the ionic trans port in solid polyme relectrolyte is developed. Single cation simulation is carried out using hopping rate to study the transport mechanism of a thermally activated ion in solid polymer electrolyte. In our model, the ion is able to hop along a polymer chain and to jump between different chains, surmounting energy barriers that consist of polymer's activation energy and the externally applied electric field. The model is able to trace the motion of ion across polymer electrolyte. The mean hopping distance is calculated based on the available open bond in the next nearest side. Random numbers are used to determine the hopping distances, free flight times, final energy and direction of the cation after successful hop. Drift velocity and energy of cation are simulated in our work. The model is expected to be able to simulate the lithium-polymer battery in future.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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

  16. 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.

  17. Chemistry of the 5g Elements: Relativistic Calculations on Hexafluorides.

    Science.gov (United States)

    Dognon, Jean-Pierre; Pyykkö, Pekka

    2017-08-14

    A Periodic System was proposed for the elements 1-172 by Pyykkö on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Chemistry of the 5g elements. Relativistic calculations on hexafluorides

    International Nuclear Information System (INIS)

    Dognon, Jean-Pierre; Pyykkoe, Pekka

    2017-01-01

    A Periodic System was proposed for the elements 1-172 by Pyykkoe on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Chemistry of the 5g elements. Relativistic calculations on hexafluorides

    Energy Technology Data Exchange (ETDEWEB)

    Dognon, Jean-Pierre [NIMBE, CEA, CNRS, Universite Paris-Saclay, CEA Saclay, Gif-sur-Yvette (France); Pyykkoe, Pekka [Department of Chemistry, University of Helsinki (Finland)

    2017-08-14

    A Periodic System was proposed for the elements 1-172 by Pyykkoe on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Phase Behavior of Mixtures of Ionic Liquids and Organic Solvents

    DEFF Research Database (Denmark)

    Abildskov, Jens; Ellegaard, Martin Dela; O’Connell, J.P.

    2010-01-01

    A corresponding-states form of the generalized van der Waals equation, previously developed for mixtures of an ionic liquid and a supercritical solute, is here extended to mixtures including an ionic liquid and a solvent (water or organic). Group contributions to characteristic parameters...... are implemented, leading to an entirely predictive method for densities of mixed compressed ionic liquids. Quantitative agreement with experimental data is obtained over wide ranges of conditions. Previously, the method has been applied to solubilities of sparingly soluble gases in ionic liquids and in organic...... solvents. Here we show results for heavier and more-than-sparingly solutes such as carbon dioxide and propane in ionic liquids....

  1. Supported ionic liquids: versatile reaction and separation media

    DEFF Research Database (Denmark)

    Riisager, Anders; Fehrmann, Rasmus; Haumann, Marco

    2006-01-01

    The latest developments in supported ionic liquid phase (SILP) systems for catalysis and separation technology are surveyed. The SILP concept combines the advantages of homogeneous catalysis with heterogeneous process technology, and a variety of reactions have been studied where supported ionic ...... liquid catalysts proved to be more active and selective than common systems. In separation applications the use of supported ionic liquids can facilitate selective transport of substrates across membranes.......The latest developments in supported ionic liquid phase (SILP) systems for catalysis and separation technology are surveyed. The SILP concept combines the advantages of homogeneous catalysis with heterogeneous process technology, and a variety of reactions have been studied where supported ionic...

  2. 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

  3. 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

  4. Active chemisorption sites in functionalized ionic liquids for carbon capture.

    Science.gov (United States)

    Cui, Guokai; Wang, Jianji; Zhang, Suojiang

    2016-07-25

    Development of novel technologies for the efficient and reversible capture of CO2 is highly desired. In the last decade, CO2 capture using ionic liquids has attracted intensive attention from both academia and industry, and has been recognized as a very promising technology. Recently, a new approach has been developed for highly efficient capture of CO2 by site-containing ionic liquids through chemical interaction. This perspective review focuses on the recent advances in the chemical absorption of CO2 using site-containing ionic liquids, such as amino-based ionic liquids, azolate ionic liquids, phenolate ionic liquids, dual-functionalized ionic liquids, pyridine-containing ionic liquids and so on. Other site-containing liquid absorbents such as amine-based solutions, switchable solvents, and functionalized ionic liquid-amine blends are also investigated. Strategies have been discussed for how to activate the existent reactive sites and develop novel reactive sites by physical and chemical methods to enhance CO2 absorption capacity and reduce absorption enthalpy. The carbon capture mechanisms of these site-containing liquid absorbents are also presented. Particular attention has been paid to the latest progress in CO2 capture in multiple-site interactions by amino-free anion-functionalized ionic liquids. In the last section, future directions and prospects for carbon capture by site-containing ionic liquids are outlined.

  5. Hydrogen production from glucose in ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Assenbaum, D.W.; Taccardi, N.; Berger, M.E.M.; Boesmann, A.; Enzenberger, F.; Woelfel, R.; Wasserscheid, P. [Erlangen-Nuernberg Univ. (Germany). Lehrstuhl fuer chemische Reaktionstechnik

    2010-07-01

    technologies suffer from the fact that the overall reaction rates are often restricted by mass and heat transport problems. Lastly, there are severe limitations concerning the feedstock selection as for some important substrates, such as e.g. glucose, the process can only be operated in very diluted systems to avoid rapid tar formation [22,23,24]. In this contribution we describe for the first time a catalytic reaction system producing hydrogen from glucose in astonishingly high selectivities using a single reaction step under very mild conditions. The catalytic reaction system is characterized by its homogeneous nature and comprises a Ru-complex catalyst dissolved and stabilized in an ionic liquid medium. Ionic liquids are salts of melting points below 100 C [25]. These liquid materials have attracted much interest in the last decade as solvents for catalytic reactions [26] and separation technologies (extraction, distillation) [27,28,29,30,31,32]. Besides, these liquids have found industrial applications as process fluids for mechanic [33] and electrochemical applications [34]. Finally, from the pioneering work of Rogers and co-workers, it is known that ionic liquids are able to dissolve significant amounts of water-insoluble biopolymers (such as e.g. cellulose and chitin)[35] and even complex biopolymer mixtures, such as e.g. wood, have been completely dissolved in some ionic liquids [36]. In our specific application, the role of the ionic liquid is threefold: a) the ionic liquid dissolves the carbohydrate starting material thus expanding the range of applicable carbohydrate to water insoluble polymers; b) the ionic liquid provides a medium to dissolve and stabilize the catalyst; c) the ionic liquid dissolves hydrogen at a very low level, so inhibiting any possible collateral hydrogen-consuming process (detailed investigation of the hydrogen solubility in ionic liquids have been reported by e.g. Brennecke and coworkers [37]). (orig.)

  6. Solid State Ionic Materials - Proceedings of the 4th Asian Conference on Solid State Ionics

    Science.gov (United States)

    Chowdari, B. V. R.; Yahaya, M.; Talib, I. A.; Salleh, M. M.

    1994-07-01

    The Table of Contents for the full book PDF is as follows: * Preface * I. INVITED PAPERS * Diffusion of Cations and Anions in Solid Electrolytes * Silver Ion Conductors in the Crystalline State * NMR Studies of Superionic Conductors * Hall Effect and Thermoelectric Power in High Tc Hg-Ba-Ca-Cu-O Ceramics * Solid Electrolyte Materials Prepared by Sol-Gel Chemistry * Preparation of Proton-Conducting Gel Films and their Application to Electrochromic Devices * Thin Film Fuel Cells * Zirconia based Solid Oxide Ion Conductors in Solid Oxide Fuel Cells * The Influence of Anion Substitution on Some Phosphate-based Ion Conducting Glasses * Lithium Intercalation in Carbon Electrodes and its Relevance in Rocking Chair Batteries * Chemical Sensors using Proton Conducting Ceramics * NMR/NQR Studies of Y-Ba-Cu-O Superconductors * Silver Molybdate Glasses and Battery Systems * New Highly Conducting Polymer Ionics and their Application in Electrochemical Devices * Study of Li Electrokinetics on Oligomeric Electrolytes using Microelectrodes * Calculation of Conductivity for Mixed-Phase Electrolytes PEO-MX-Immiscible Additive by Means of Effective Medium Theory * II. CONTRIBUTED PAPERS * Phase Relationship and Electrical Conductivity of Sr-V-O System with Vanadium Suboxide * Amorphous Li+ Ionic Conductors in Li2SO4-Li2O-P2O5 System * Fast Ion Transport in KCl-Al2O3 Composites * The Effect of the Second Phase Precipitation on the Ionic Conductivity of Zr0.85Mg0.15O1.85 * Conductivity Measurements and Phase Relationships in CaCl2-CaHCl Solid Electrolyte * Relationships Between Crystal Structure and Sodium Ion Conductivity in Na7Fe4(AsO4)6 and Na3Al2(AsO4)3 * Electrical Conductivity and Solubility Limit of Ti4+ Ion in Na1+x TiyZr2-ySixP3-xO12 System * Study on Sodium Fast Ion Conductors of Na1+3xAlxTi2-xSi2xP3-2xO12 System * Influences of Zirconia on the Properties of β''-Alumina Ceramics * Decay of Luminescence from Cr3+ Ions in β-Alumina * Lithium Ion Conductivity in the Li4XO4-Li2

  7. [Advances of poly (ionic liquid) materials in separation science].

    Science.gov (United States)

    Liu, Cuicui; Guo, Ting; Su, Rina; Gu, Yuchen; Deng, Qiliang

    2015-11-01

    Ionic liquids, as novel ionization reagents, possess beneficial characteristics including good solubility, conductivity, thermal stability, biocompatibility, low volatility and non-flammability. Ionic liquids are attracting a mass of attention of analytical chemists. Poly (ionic liquid) materials have common performances of ionic liquids and polymers, and have been successfully applied in separation science area. In this paper, we discuss the interaction mechanisms between the poly(ionic liquid) materials and analytes including hydrophobic/hydrophilic interactions, hydrogen bond, ion exchange, π-π stacking and electrostatic interactions, and summarize the application advances of the poly(ionic liquid) materials in solid phase extraction, chromatographic separation and capillary electrophoresis. At last, we describe the future prospect of poly(ionic liquid) materials.

  8. 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.

  9. 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)

  10. 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).

  11. Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors.

    Science.gov (United States)

    Deng, Hui-Xiong; Luo, Jun-Wei; Li, Shu-Shen; Wei, Su-Huai

    2016-10-14

    It is well known that Cu diffuses faster than Ag in covalent semiconductors such as Si, which has prevented the replacement of Ag by Cu as a contact material in Si solar cells for reducing the cost. Surprisingly, in more ionic materials such as CdTe, Ag diffuses faster than Cu despite that it is larger than Cu, which has prevented the replacement of Cu by Ag in CdTe solar cells to improve the performance. But, so far, the mechanisms behind these distinct diffusion behaviors of Cu and Ag in covalent and ionic semiconductors have not been addressed. Here we reveal the underlying mechanisms by combining the first-principles calculations and group theory analysis. We find that the symmetry controlled s-d coupling plays a critical role in determining the diffusion behaviors. The s-d coupling is absent in pure covalent semiconductors but increases with the ionicity of the zinc blende semiconductors, and is larger for Cu than for Ag, owing to its higher d orbital energy. In conjunction with Coulomb interaction and strain energy, the s-d coupling is able to explain all the diffusion behaviors from Cu to Ag and from covalent to ionic hosts. This in-depth understanding enables us to engineer the diffusion of impurities in various semiconductors.

  12. 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.

  13. 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.

  14. Comparison of soft tissue effects of conventional ionic, low osmolar ionic and nonionic iodine containing contrast material in experimental animals

    International Nuclear Information System (INIS)

    McAlister, W.H.; Kissane, J.M.

    1990-01-01

    Conventional, low osmolar, and non-ionic iodine containing contrast media and saline controls were placed in the paws, muscles, and subcutaneous tissues of Sprague-Dawley rat thighs. The paw injections were observed and photographed, while the thighs were examined histologically. Results showed that although the low osmolar and non-ionic agents did produce inflammatory reactions and focal necrosis in the soft tissues, they were much better tolerated than were the conventional ionic agents. A non-ionic or low osmolar ionic contrast agent should be strongly considered when a possibility for extravasation exists. (orig.)

  15. Catalytic Ionic-Liquid Membranes: The Convergence of Ionic-Liquid Catalysis and Ionic-Liquid Membrane Separation Technologies.

    Czech Academy of Sciences Publication Activity Database

    Izák, Pavel; Bobbink, F.D.; Hulla, M.; Klepic, M.; Friess, K.; Hovorka, Š.; Dyson, P.J.

    2018-01-01

    Roč. 83, č. 1 (2018), s. 7-18 ISSN 2192-6506 R&D Projects: GA ČR(CZ) GA17-00089S; GA ČR GA17-05421S Institutional support: RVO:67985858 Keywords : heterogeneous catalysis * ionic liquids * membranes Subject RIV: CI - Industrial Chemistry, Chemical Engineering OBOR OECD: Chemical process engineering Impact factor: 2.797, year: 2016

  16. 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

  17. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  18. Nontoxic Ionic Liquid Fuels for Exploration Applications

    Science.gov (United States)

    Coil, Millicent

    2015-01-01

    The toxicity of propellants used in conventional propulsion systems increases not only safety risks to personnel but also costs, due to special handling required during the entire lifetime of the propellants. Orbital Technologies Corporation (ORBITEC) has developed and tested novel nontoxic ionic liquid fuels for propulsion applications. In Phase I of the project, the company demonstrated the feasibility of several ionic liquid formulations that equaled the performance of conventional rocket propellant monomethylhydrazine (MMH) and also provided low volatility and low toxicity. In Phase II, ORBITEC refined the formulations, conducted material property tests, and investigated combustion behavior in droplet and microreactor experiments. The company also explored the effect of injector design on performance and demonstrated the fuels in a small-scale thruster. The ultimate goal is to replace propellants such as MMH with fuels that are simultaneously high-performance and nontoxic. The fuels will have uses in NASA's propulsion applications and also in a range of military and commercial functions.

  19. Charge transfer in ionic systems

    International Nuclear Information System (INIS)

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

    2002-01-01

    process is shown to be dominant on the N 3+ (2p 2 ) 1 S single capture channel, but the double capture process has to be taken into account in the mechanism. The semi-classical approach may be extended to molecular targets, taking account of the much higher velocity of electronic transitions, with respect to molecular vibration. At the lower level of approximation, the molecular vibration of the molecule can be ignored and the ion-molecule collision may be visualized as an ion bumping an anisotropic atom. This approach has been applied on the B 3+ (1s 2 ) + H 2 and give reasonable results for energies greater than 100 eV/amu, taking account of the anisotropy effect for the different orientations of the molecule and the dependence on the vibrational coordinate r H-H . The wave-packet time-dependent treatment has been developed on the Si 4+ + He collisional system. The recombination of silicon ions with atomic hydrogen and helium is a quite important process in astrophysical plasma which has attracted recently a particular interest as experiments of Fang and Kwong have provided for the first time measurements of rate constants at very low temperatures. The calculation has been performed in both adiabatic and diabatic representations in order to get rid of the ambiguity in defining the unitary transformation, in particular for polyatomic systems and Hackel-Ricatti functions have been used in order to improve the precision of the calculations. Our results are in good agreement with time independent approaches, but a large discrepancy is observed with the ion-trap experiment of Kwong which cannot be explained by the simple electron exchange Si 4+ /Si 3+ . Further mechanisms involving impurities or excited states should perhaps be considered. (author)

  20. eQuilibrator--the biochemical thermodynamics calculator.

    Science.gov (United States)

    Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

    2012-01-01

    The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like 'how much Gibbs energy is released by ATP hydrolysis at pH 5?' are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use.

  1. eQuilibrator—the biochemical thermodynamics calculator

    Science.gov (United States)

    Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

    2012-01-01

    The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like ‘how much Gibbs energy is released by ATP hydrolysis at pH 5?’ are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use. PMID:22064852

  2. A Review of Ionic Liquid Lubricants

    OpenAIRE

    Anthony E. Somers; Patrick C. Howlett; Douglas R. MacFarlane; Maria Forsyth

    2013-01-01

    Due to ever increasing demands on lubricants, such as increased service intervals, reduced volumes and reduced emissions, there is a need to develop new lubricants and improved wear additives. Ionic liquids (ILs) are room temperature molten salts that have recently been shown to offer many advantages in this area. The application of ILs as lubricants in a diverse range of systems has found that these materials can show remarkable protection against wear and significantly reduce friction in th...

  3. Supported ionic liquids fundamentals and applications

    CERN Document Server

    Fehrmann, Rasmus; Haumann, Marco

    2013-01-01

    This unique book gives a timely overview about the fundamentals and applications of supported ionic liquids in modern organic synthesis. It introduces the concept and synthesis of SILP materials and presents important applications in the field of catalysis (e.g. hydroformylation, hydrogenation, coupling reactions, fine chemical synthesis) as well as energy technology and gas separation. Written by pioneers in the field, this book is an invaluable reference book for organic chemists in academia or industry.

  4. 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

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

    Science.gov (United States)

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

    2011-07-28

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

  7. Going full circle: phase-transition thermodynamics of ionic liquids.

    Science.gov (United States)

    Preiss, Ulrich; Verevkin, Sergey P; Koslowski, Thorsten; Krossing, Ingo

    2011-05-27

    We present the full enthalpic phase transition cycle for ionic liquids (ILs) as examples of non-classical salts. The cycle was closed for the lattice, solvation, dissociation, and vaporization enthalpies of 30 different ILs, relying on as much experimental data as was available. High-quality dissociation enthalpies were calculated at the G3 MP2 level. From the cycle, we could establish, for the first time, the lattice and solvation enthalpies of ILs with imidazolium ions. For vaporization, lattice, and dissociation enthalpies, we also developed new prediction methods in the course of our investigations. Here, as only single-ion values need to be calculated and the tedious optimization of an ion pair can be circumvented, the computational time is short. For the vaporization enthalpy, a very simple approach was found, using a surface term and the calculated enthalpic correction to the total gas-phase energy. For the lattice enthalpy, the most important constituent proved to be the calculated conductor-like screening model (COSMO) solvation enthalpy in the ideal electric conductor. A similar model was developed for the dissociation enthalpy. According to our assessment, the typical error of the lattice enthalpy would be 9.4 kJ mol(-1), which is less than half the deviation we get when using the (optimized) Kapustinskii equation or the recent volume-based thermodynamics (VBT) theory. In contrast, the non-optimized VBT formula gives lattice enthalpies 20 to 140 kJ mol(-1) lower than the ones we assessed in the cycle, because of the insufficient description of dispersive interactions. Our findings show that quantum-chemical calculations can greatly improve the VBT approaches, which were parameterized for simple, inorganic salts with ideally point-shaped charges. In conclusion, we suggest the term "augmented VBT", or "aVBT", to describe this kind of theoretical approach. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Canopy Dynamics in Nanoscale Ionic Materials

    KAUST Repository

    Jespersen, Michael L.

    2010-07-27

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

  9. Canopy Dynamics in Nanoscale Ionic Materials

    KAUST Repository

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

    2010-01-01

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

  10. 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

  11. 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

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

    Directory of Open Access Journals (Sweden)

    Karthik Janardhanan

    2016-05-01

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

  13. The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

    DEFF Research Database (Denmark)

    Kunov-Kruse, Andreas Jonas; Weber, Cameron C.; Rogers, Robin D.

    2017-01-01

    In this paper we derive a straightforward computational approach to predict the optimal ionic liquid (IL) solvent for a given compound, based on COSMO-RS calculations. These calculations were performed on 18 different active pharmaceutical ingredients (APIs) using a matrix of 210 hypothetical ILs...... on the N-alkylguanidinium cation were prepared and characterized. The solubility of the APIs in each of these classes was found to be qualitatively consistent with the predictions of the COSMO-RS model. The suitability of these novel guanidinium salts as crystallization solvents was demonstrated by the use...

  14. Ionic Diffusion in a Ternary Superionic Conductor: An {ital Ab Initio} Molecular Dynamics Study

    Energy Technology Data Exchange (ETDEWEB)

    Wengert, S.; Nesper, R.; Andreoni, W.; Parrinello, M. [Laboratorium fuer Anorganische Chemie, ETH Zuerich, 8092 Zuerich (Switzerland)]|[IBM Research Division, Zurich Research Laboratory, 8803 Rueschlikon (Switzerland)]|[Max-Planck-Institut fuer Festkoerperforschung, 70569 Stuttgart (Germany)

    1996-12-01

    We present Car-Parrinello molecular dynamics simulations of a novel superionic conductor, Li{sub 2{minus}2{ital x}}Mg{sub 1+{ital x}}Si ({ital x}{approximately}0.06), at different temperatures. The calculations clarify the nature of the ionic conduction and lead to the prediction of the first inorganic magnesium superionic conductor. In fact, both lithium and magnesium are found to act as charge carriers. The diffusion is fast and can be described as vacancy migration through directed jumps. The calculated diffusion constants for lithium are consistent with recent electrochemical measurements. {copyright} {ital 1996 The American Physical Society.}

  15. Use of ionic model for analysis of intramolecular movement in alkali metal metaborate molecules

    International Nuclear Information System (INIS)

    Ezhov, Yu.S.; Vinogradov, V.S.

    1978-01-01

    To clear out the peculiarities of intramolecular movement in MBO 2 (where M=Li, Na, K, Rb, Cs) molecules the energy dependence of cation electrostatic interaction with BO 2 anion on the charge value of oxygen, values of the MOB valence angle and internuclear distance r(M-O) is calculated. The calculation results on the base of ionic model show that the minimum of potential energy function corresponds to angular configuration of the MBO 2 molecules. Parameters of potential function of deformation oscillation connected with the change of MOB angle, are evaluated

  16. 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

  17. 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.

  18. Measurement and Correlation of the Ionic Conductivity of Ionic Liquid-Molecular Solvent Solutions

    Institute of Scientific and Technical Information of China (English)

    LI,Wen-Jing; HAN,Bu-Xing; TAO,Ran-Ting; ZHANG,Zhao-Fu; ZHANG,Jian-Ling

    2007-01-01

    The ionic conductivity of the solutions formed from 1-n-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4]) or 1-n-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) and different molecular solvents (MSs) were measured at 298.15 K. The molar conductivity of the ionic liquids (ILs) increased dramatically with increasing concentration of the MSs. It was found that the molar conductivity of the IL in the solutions studied in this work could be well correlated by the molar conductivity of the neat ILs and the dielectric constant and molar volume of the MSs.

  19. Ionic liquids for addressing unmet needs in healthcare

    Science.gov (United States)

    Agatemor, Christian; Ibsen, Kelly N.; Tanner, Eden E. L.

    2018-01-01

    Abstract Advances in the field of ionic liquids have opened new applications beyond their traditional use as solvents into other fields especially healthcare. The broad chemical space, rich with structurally diverse ions, and coupled with the flexibility to form complementary ion pairs enables task‐specific optimization at the molecular level to design ionic liquids for envisioned functions. Consequently, ionic liquids now are tailored as innovative solutions to address many problems in medicine. To date, ionic liquids have been designed to promote dissolution of poorly soluble drugs and disrupt physiological barriers to transport drugs to targeted sites. Also, their antimicrobial activity has been demonstrated and could be exploited to prevent and treat infectious diseases. Metal‐containing ionic liquids have also been designed and offer unique features due to incorporation of metals. Here, we review application‐driven investigations of ionic liquids in medicine with respect to current status and future potential. PMID:29376130

  20. Significant Improvement of Catalytic Efficiencies in Ionic Liquids

    International Nuclear Information System (INIS)

    Song, Choong Eui; Yoon, Mi Young; Choi, Doo Seong

    2005-01-01

    The use of ionic liquids as reaction media can confer many advantages upon catalytic reactions over reactions in organic solvents. In ionic liquids, catalysts having polar or ionic character can easily be immobilized without additional structural modification and thus the ionic solutions containing the catalyst can easily be separated from the reagents and reaction products, and then, be reused. More interestingly, switching from an organic solvent to an ionic liquid often results in a significant improvement in catalytic performance (e.g., rate acceleration, (enantio)selectivity improvement and an increase in catalyst stability). In this review, some recent interesting results which can nicely demonstrate these positive 'ionic liquid effect' on catalysis are discussed

  1. 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

  2. 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

  3. Thermophysical properties of ionic liquid, 1-hexyl-3-methylimidazolum bromide + N-N′bis(2-pyridylmethylidene)-1,2-diiminoethane (BPIE) Schiff base + N,N-dimethylformamide solutions

    International Nuclear Information System (INIS)

    Shekaari, Hemayat; Bezaatpour, Abolfazl; Khoshalhan, Maryam

    2012-01-01

    Highlights: ► Thermodynamic properties of ionic liquids + BPIE Schiff base + DMF were studied. ► There are preferential interactions between ionic liquid and BPIE molecules. ► The nonpolar–nonpolar interactions are dominant interactions between BPIE and ionic liquid. - Abstract: Effect of N-N′bis(2-pyridylmethylidene)-1,2-diiminoethane (BPIE) Schiff base on thermodynamic properties of ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm]Br) in N,N-dimethylformamide (DMF) solutions were determined at T = 298.15–313.15 K. The standard partial molar volumes, V φ 0 , partial molar volumes of transfer, Δ tr V φ 0 have been calculated using the measured density data. The cosphere overlap model was used to interpretate the partial molar volumes of transfer, Δ tr V φ 0 . The calculated Hepler's constants, ∂ 2 V φ 0 /∂ 2 T, indicate that the BPIE and ionic liquid have structure-breaking (chaotropic) tendency. Ion association constants, K a , and limiting molar conductivities, Λ 0 , viscosity B-coefficients and molar refractions, R D , have been used to confirm the conclusions obtained from the volumetric properties. The results were interpreted in terms of various solute–solvent interactions occuring in the investigated solutions and indicating an enhancement in the nonpolar–nonpolar interactions between the BPIE Schiff base and the ionic liquid with increasing BPIE concentration.

  4. Effects of pH and ionic strength on the thermodynamics of human serum albumin-photosensitizer binding

    International Nuclear Information System (INIS)

    Jones, Cecil L.; Dickson, TiReJe; Hayes, Ronald; Thomas, Lana

    2012-01-01

    Highlights: ► The pH dependence of entropy and enthalpy changes was determined for zinc phthalocyanine tetrasulfonic acid, ZnPcS 4 binding to human serum albumin, HSA. ► The ionic strength dependence of entropy and enthalpy changes was determined for ZnPcS 4 acid binding to HSA. ► The primary driving force governing the interaction between ZnPcS 4 and HSA over the range of pH and ionic strength was solution dynamics. ► The interplay between entropy and enthalpy changes was demonstrated. - Abstract: Fluorescence spectroscopy was used to measure the effects of pH and ionic strength on thermodynamic parameters governing the interaction of human serum albumin with zinc phthalocyanine tetrasulfonic acid. Fluorescence emission of zinc phthalocyanine increases at 686 nm with increasing concentrations of the protein. The non-linear correlation between protein concentration and emission of the photosensitizer was fitted using Chipman's analysis to calculate the binding affinities. The standard enthalpy and entropy changes were estimated from van’t Hoff analysis of data that were acquired from temperature ramping studies. Results show that reaction is primarily driven by solution dynamics and that the change in enthalpy for the system becomes increasingly unfavorable with increasing pH and ionic strength. The effect of ionic strength on the entropy change for binding is shown to be significantly greater than the effects of pH. The interplay between entropy and enthalpy changes is demonstrated.

  5. Potentiostat for Characterizing Microstructures at Ionic Liquid/Electrode Interfaces

    Science.gov (United States)

    2015-10-10

    reviewed journals (N/A for none) C. Zibart, D. Parr, B. Egan, H. Morris, A. Tivanski, L. M. Haverhals, “Investigation of Structure at Gold- Ionic Liquid ...into our electrochemistry program. In short, the instrument has been of great service to characterize ionic liquid -based (IL-based) electrolyte...Aug-2014 14-Nov-2014 Approved for Public Release; Distribution Unlimited Final Report: Potentiostat for Characterizing Microstructures at Ionic Liquid

  6. Ionic Liquids in Polymer Design: From Energy to Health

    Science.gov (United States)

    2016-10-19

    of Papers published in non peer- reviewed journals: Final Report: Ionic Liquids in Polymer Design: From Energy to Health Report Title ACS Symposium...SECURITY CLASSIFICATION OF: ACS Symposium: Ionic Liquids in Polymer Design: From Energy to Health at Fall 2015 ACS Meeting in Boston, MA The...combination of ionic liquids and polymers has emerged as an active field of exploration in polymer science, where new materials have be realized for

  7. Ion Transport in Nanostructured Block Copolymer/Ionic Liquid Membranes

    OpenAIRE

    Hoarfrost, Megan Lane

    2012-01-01

    Incorporating an ionic liquid into one block copolymer microphase provides a platform for combining the outstanding electrochemical properties of ionic liquids with a number of favorable attributes provided by block copolymers. In particular, block copolymers thermodynamically self-assemble into well-ordered nanostructures, which can be engineered to provide a durable mechanical scaffold and template the ionic liquid into continuous ion-conducting nanochannels. Understanding how the additio...

  8. Aerobic, catalytic oxidation of alcohols in ionic liquids

    Directory of Open Access Journals (Sweden)

    Souza Roberto F. de

    2006-01-01

    Full Text Available An efficient and simple catalytic system based on RuCl3 dissolved in ionic liquids has been developed for the oxidation of alcohols into aldehydes and ketones under mild conditions. A new fluorinated ionic liquid, 1-n-butyl-3-methylimidazolium pentadecafluorooctanoate, was synthesized and demonstrated better performance that the other ionic liquids employed. Moreover this catalytic system utilizes molecular oxygen as an oxidizing agent, producing water as the only by-product.

  9. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-10-28

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

  10. Theory and applications of atomic and ionic polarizabilities

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  11. 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.

  12. Application of Multi-Species Microbial Bioassay to Assess the Effects of Engineered Nanoparticles in the Aquatic Environment: Potential of a Luminous Microbial Array for Toxicity Risk Assessment (LumiMARA on Testing for Surface-Coated Silver Nanoparticles

    Directory of Open Access Journals (Sweden)

    YounJung Jung

    2015-07-01

    Full Text Available Four different manufactured surface-coated silver nanoparticles (AgNPs with coating of citrate, tannic acid, polyethylene glycol, and branched polyethylenimine were used in this study. The toxicity of surface-coated AgNPs was evaluated by a luminous microbial array for toxicity risk assessment (LumiMARA using multi-species of luminescent bacteria. The salt stability of four different AgNPs was measured by UV absorbance at 400 nm wavelength, and different surface-charged AgNPs in combination with bacteria were observed using scanning electron microscopy (SEM. Both branched polyethylenimine (BPEI-AgNPs and polyethylene glycol (PEG-AgNPs were shown to be stable with 2% NaCl (non-aggregation, whereas both citrate (Cit-AgNPs and tannic acid (Tan-AgNPs rapidly aggregated in 2% NaCl solution. The values of the 50% effective concentration (EC50 for BPEI-AgNPs in marine bacteria strains (1.57 to 5.19 mg/L were lower than those for the other surface-coated AgNPs (i.e., Cit-AgNPs, Tan-AgNPs, and PEG-AgNPs. It appears that the toxicity of AgNPs could be activated by the interaction of positively charged AgNPs with the negatively charged bacterial cell wall from the results of LumiMARA. LumiMARA for toxicity screening has advantageous compared to a single-species bioassay and is applicable for environmental samples as displaying ranges of assessment results.

  13. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    Energy Technology Data Exchange (ETDEWEB)

    Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-06-10

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  14. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    International Nuclear Information System (INIS)

    Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-01-01

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  15. Solvation behaviour of L-leucine in aqueous ionic liquid at different temperatures: Volumetric approach

    Science.gov (United States)

    Sharma, Samriti; Sandarve, Sharma, Amit K.; Sharma, Meena

    2018-05-01

    For the investigation of interactions of L-leucine in aqueous solutions of an ionic liquid (1-butyl-3-methylimidazolium tetra fluoroborate [Bmim][BF4]) at atmospheric pressure over a temperature range of (293.15K to 313.16K), we use the volumetric approach. By using the density data we have calculated the apparent molar volume, VΦ, limiting apparent molar volume, V0Φ, the slope, Sv, partial molar volume of transfer, V0Φ,tr. The values of these acoustical parameters have been used for the interpretation of different interactions like hydrophilic-hydrophilic, hydrophilic-hydrophobic, ion hydrophilic, solute-solvent and solute-solute interactions in the amino acid and ionic liquid solutions.

  16. Use of ionic liquids as coordination ligands for organometallic catalysts

    Science.gov (United States)

    Li, Zaiwei [Moreno Valley, CA; Tang, Yongchun [Walnut, CA; Cheng,; Jihong, [Arcadia, CA

    2009-11-10

    Aspects of the present invention relate to compositions and methods for the use of ionic liquids with dissolved metal compounds as catalysts for a variety of chemical reactions. Ionic liquids are salts that generally are liquids at room temperature, and are capable of dissolving a many types of compounds that are relatively insoluble in aqueous or organic solvent systems. Specifically, ionic liquids may dissolve metal compounds to produce homogeneous and heterogeneous organometallic catalysts. One industrially-important chemical reaction that may be catalyzed by metal-containing ionic liquid catalysts is the conversion of methane to methanol.

  17. Lipid extraction from microalgae using a single ionic liquid

    Science.gov (United States)

    Salvo, Roberto Di; Reich, Alton; Dykes, Jr., H. Waite H.; Teixeira, Rodrigo

    2013-05-28

    A one-step process for the lysis of microalgae cell walls and separation of the cellular lipids for use in biofuel production by utilizing a hydrophilic ionic liquid, 1-butyl-3-methylimidazolium. The hydrophilic ionic liquid both lyses the microalgae cell walls and forms two immiscible layers, one of which consists of the lipid contents of the lysed cells. After mixture of the hydrophilic ionic liquid with a suspension of microalgae cells, gravity causes a hydrophobic lipid phase to move to a top phase where it is removed from the mixture and purified. The hydrophilic ionic liquid is recycled to lyse new microalgae suspensions.

  18. Ionic Liquids in HPLC and CE: A Hope for Future.

    Science.gov (United States)

    Ali, Imran; Suhail, Mohd; Sanagi, Mohd Marsin; Aboul-Enein, Hassan Y

    2017-07-04

    The ionic liquids (ILs) are salts with melting points below 100°C. These are called as ionic fluids, ionic melts, liquid electrolytes, fused salts, liquid salts, ionic glasses, designer solvents, green solvents and solvents of the future. These have a wide range of applications, including medical, pharmaceutical and chemical sciences. Nowadays, their use is increasing greatly in separation science, especially in chromatography and capillary electrophoresis due to their remarkable properties. The present article describes the importance of ILs in high-performance liquid chromatography and capillary electrophoresis. Efforts were also made to highlight the future expectations of ILs.

  19. 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.

  20. Are Ionic Liquids Good Boundary Lubricants? A Molecular Perspective

    Directory of Open Access Journals (Sweden)

    Romain Lhermerout

    2018-01-01

    Full Text Available The application of ionic liquids as lubricants has attracted substantial interest over the past decade and this has produced a rich literature. The aim of this review is to summarize the main findings about frictional behavior of ionic liquids in the boundary lubrication regime. We first recall why the unusual properties of ionic liquids make them very promising lubricants, and the molecular mechanisms at the origin of their lubricating behavior. We then point out the main challenges to be overcome in order to optimise ionic liquid lubricant performance for common applications. We finally discuss their use in the context of electroactive lubrication.

  1. Ionic liquids used in extraction and separation of metal ions

    International Nuclear Information System (INIS)

    Shen Xinghai; Xu Chao; Liu Xinqi; Chu Taiwei

    2006-01-01

    Ionic liquids as green solvents now have become a research hotspot in the field of separation of metal ions by solvent extraction. Experimental results of extraction of various metal ions with ionic liquids as solvents, including that of alkali metals, alkaline earths, transition metals rare earths and actinides are introduced. The extraction of uranium, plutonium and fission products that are involved in spent nuclear fuel reprocessing is also reviewed. The possible extraction mechanisms are discussed. Finally, the prospect of replacement of volatile and/or toxic organic solvents with environmentally benign ionic liquids for solvent extraction and the potency of applications of ionic liquids in solvent extraction are also commented. (authors)

  2. Ionic liquid and nanoparticle hybrid systems: Emerging applications.

    Science.gov (United States)

    He, Zhiqi; Alexandridis, Paschalis

    2017-06-01

    Having novel electronic and optical properties that emanate from their nano-scale dimensions, nanoparticles are central to numerous applications. Ionic liquids can confer to nanoparticle chemical protection and physicochemical property enhancement through intermolecular interactions and can consequently improve the stability and reusability of nanoparticle for various operations. With an aim to combine the novel properties of nanoparticles and ionic liquids, different structures have been generated, based on a balance of several intermolecular interactions. Such ionic liquid and nanoparticle hybrids are showing great potential in diverse applications. In this review, we first introduce various types of ionic liquid and nanoparticle hybrids, including nanoparticle colloidal dispersions in ionic liquids, ionic liquid-grafted nanoparticles, and nanoparticle-stabilized ionic liquid-based emulsions. Such hybrid materials exhibit interesting synergisms. We then highlight representative applications of ionic liquid and nanoparticle hybrids in the catalysis, electrochemistry and separations fields. Such hybrids can attain better stability and higher efficiency under a broad range of conditions. Novel and enhanced performance can be achieved in these applications by combining desired properties of ionic liquids and of nanoparticles within an appropriate hybrid nanostructure. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Ionic liquid electrolytes for dye-sensitized solar cells.

    Science.gov (United States)

    Gorlov, Mikhail; Kloo, Lars

    2008-05-28

    The potential of room-temperature molten salts (ionic liquids) as solvents for electrolytes for dye-sensitized solar cells has been investigated during the last decade. The non-volatility, good solvent properties and high electrochemical stability of ionic liquids make them attractive solvents in contrast to volatile organic solvents. Despite this, the relatively high viscosity of ionic liquids leads to mass-transport limitations. Here we review recent developments in the application of different ionic liquids as solvents or components of liquid and quasi-solid electrolytes for dye-sensitized solar cells.

  4. Predictions of Physicochemical Properties of Ionic Liquids with DFT

    Directory of Open Access Journals (Sweden)

    Karl Karu

    2016-07-01

    Full Text Available Nowadays, density functional theory (DFT-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications.

  5. Method for enhancing the thermal stability of ionic compounds

    DEFF Research Database (Denmark)

    2013-01-01

    This invention relates to a method for enhancing the thermal stability of ionic compounds including ionic liquids, by immobilization on porous solid support materials having a pore diameter of between about 20-200 AA, wherein the solid support does not have a pore size of 90 AA.......This invention relates to a method for enhancing the thermal stability of ionic compounds including ionic liquids, by immobilization on porous solid support materials having a pore diameter of between about 20-200 AA, wherein the solid support does not have a pore size of 90 AA....

  6. Improved Ionic Liquids as Space Lubricants, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Ionic liquids are candidate lubricant materials. However for application in low temperature space mechanisms their lubrication performance needs to be enhanced. UES...

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

    International Nuclear Information System (INIS)

    Batigoec, Cigdem; Akbas, Halide; Boz, Mesut

    2011-01-01

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

  8. 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.

  9. Computer simulation on molten ionic salts

    International Nuclear Information System (INIS)

    Kawamura, K.; Okada, I.

    1978-01-01

    The extensive advances in computer technology have since made it possible to apply computer simulation to the evaluation of the macroscopic and microscopic properties of molten salts. The evaluation of the potential energy in molten salts systems is complicated by the presence of long-range energy, i.e. Coulomb energy, in contrast to simple liquids where the potential energy is easily evaluated. It has been shown, however, that no difficulties are encountered when the Ewald method is applied to the evaluation of Coulomb energy. After a number of attempts had been made to approximate the pair potential, the Huggins-Mayer potential based on ionic crystals became the most often employed. Since it is thought that the only appreciable contribution to many-body potential, not included in Huggins-Mayer potential, arises from the internal electrostatic polarization of ions in molten ionic salts, computer simulation with a provision for ion polarization has been tried recently. The computations, which are employed mainly for molten alkali halides, can provide: (1) thermodynamic data such as internal energy, internal pressure and isothermal compressibility; (2) microscopic configurational data such as radial distribution functions; (3) transport data such as the diffusion coefficient and electrical conductivity; and (4) spectroscopic data such as the intensity of inelastic scattering and the stretching frequency of simple molecules. The computed results seem to agree well with the measured results. Computer simulation can also be used to test the effectiveness of a proposed pair potential and the adequacy of postulated models of molten salts, and to obtain experimentally inaccessible data. A further application of MD computation employing the pair potential based on an ionic model to BeF 2 , ZnCl 2 and SiO 2 shows the possibility of quantitative interpretation of structures and glass transformation phenomena

  10. 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

  11. Notre Dame Geothermal Ionic Liquids Research: Ionic Liquids for Utilization of Geothermal Energy

    Energy Technology Data Exchange (ETDEWEB)

    Brennecke, Joan F. [Univ. of Notre Dame, IN (United States)

    2017-03-07

    The goal of this project was to develop ionic liquids for two geothermal energy related applications. The first goal was to design ionic liquids as high temperature heat transfer fluids. We identified appropriate compounds based on both experiments and molecular simulations. We synthesized the new ILs, and measured their thermal stability, measured storage density, viscosity, and thermal conductivity. We found that the most promising compounds for this application are aminopyridinium bis(trifluoromethylsulfonyl)imide based ILs. We also performed some measurements of thermal stability of IL mixtures and used molecular simulations to better understand the thermal conductivity of nanofluids (i.e., mixtures of ILs and nanoparticles). We found that the mixtures do not follow ideal mixture theories and that the addition of nanoparticles to ILs may well have a beneficial influence on the thermal and transport properties of IL-based heat transfer fluids. The second goal was to use ionic liquids in geothermally driven absorption refrigeration systems. We performed copious thermodynamic measurements and modeling of ionic liquid/water systems, including modeling of the absorption refrigeration systems and the resulting coefficients of performance. We explored some IL/organic solvent mixtures as candidates for this application, both with experimentation and molecular simulations. We found that the COPs of all of the IL/water systems were higher than the conventional system – LiBr/H2O. Thus, IL/water systems appear very attractive for absorption refrigeration applications.

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

    Science.gov (United States)

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

    2018-04-03

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

  13. 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.

  14. Simulations of phase transitions in ionic systems

    International Nuclear Information System (INIS)

    Panagiotopoulos, A Z

    2005-01-01

    A review of recent simulation work in the area of phase transitions in ionic systems is presented. The vapour-liquid transition for the restricted primitive model has been studied extensively in the past decade. The critical temperature is now known to excellent accuracy and the critical density to moderate accuracy. There is also strong simulation-based evidence that the model is in the Ising universality class. Discretized lattice versions of the model are reviewed. Other systems covered are size- and charge-asymmetric electrolytes, colloid-salt mixtures, realistic salt models and charged chains. Areas of future research needs are briefly discussed

  15. Pycnonuclear reaction rates for binary ionic mixtures

    Science.gov (United States)

    Ichimaru, S.; Ogata, S.; Van Horn, H. M.

    1992-01-01

    Through a combination of compositional scaling arguments and examinations of Monte Carlo simulation results for the interparticle separations in binary-ionic mixture (BIM) solids, we have derived parameterized expressions for the BIM pycnonuclear rates as generalizations of those in one-component solids obtained previously by Salpeter and Van Horn and by Ogata et al. We have thereby discovered a catalyzing effect of the heavier elements, which enhances the rates of reactions among the lighter elements when the charge ratio exceeds a critical value of approximately 2.3.

  16. Design of Separation Processes with Ionic Liquids

    DEFF Research Database (Denmark)

    Peng-noo, Worawit; Kulajanpeng, Kusuma; Gani, Rafiqul

    2015-01-01

    A systematic methodology for screening and designing of Ionic Liquid (IL)-based separation processes is proposed and demonstrated using several case studies of both aqueous and non-aqueous systems, for instance, ethanol + water, ethanol + hexane, benzene + hexane, and toluene + methylcyclohexane....... The best four ILs of each mixture are [mmim][dmp], [emim][bti], [emim][etso4] and [hmim][tcb], respectively. All of them were used as entrainers in the extractive distillation. A process simulation of each system was carried out and showed a lower both energy requirement and solvent usage as compared...

  17. Study of an ionic smoke sensor

    International Nuclear Information System (INIS)

    Mokhtari, Z; Holé, S; Lewiner, J

    2013-01-01

    Ionization smoke sensors are among the best smoke sensors; however, the little radioactive source they include is no longer desirable since it makes recycling more complicated. In this paper, we discuss an electrostatic system in which a corona discharge is used to generate the ions needed for smoke detection. We show how the velocity of ions is reduced in our system for a better interaction between smoke and drifting ions. The influence of smoke, temperature and moisture is studied. It is shown that the proposed sensor has good sensitivity compared with conventional ionic and optical smoke sensors. (paper)

  18. Study of an ionic smoke sensor

    Science.gov (United States)

    Mokhtari, Z.; Holé, S.; Lewiner, J.

    2013-05-01

    Ionization smoke sensors are among the best smoke sensors; however, the little radioactive source they include is no longer desirable since it makes recycling more complicated. In this paper, we discuss an electrostatic system in which a corona discharge is used to generate the ions needed for smoke detection. We show how the velocity of ions is reduced in our system for a better interaction between smoke and drifting ions. The influence of smoke, temperature and moisture is studied. It is shown that the proposed sensor has good sensitivity compared with conventional ionic and optical smoke sensors.

  19. Nonextensive statistical mechanics of ionic solutions

    International Nuclear Information System (INIS)

    Varela, L.M.; Carrete, J.; Munoz-Sola, R.; Rodriguez, J.R.; Gallego, J.

    2007-01-01

    Classical mean-field Poisson-Boltzmann theory of ionic solutions is revisited in the theoretical framework of nonextensive Tsallis statistics. The nonextensive equivalent of Poisson-Boltzmann equation is formulated revisiting the statistical mechanics of liquids and the Debye-Hueckel framework is shown to be valid for highly diluted solutions even under circumstances where nonextensive thermostatistics must be applied. The lowest order corrections associated to nonadditive effects are identified for both symmetric and asymmetric electrolytes and the behavior of the average electrostatic potential in a homogeneous system is analytically and numerically analyzed for various values of the complexity measurement nonextensive parameter q

  20. Methods for Melting Temperature Calculation

    Science.gov (United States)

    Hong, Qi-Jun

    Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which

  1. 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.

  2. Excimer Formation Dynamics of Dipyrenyldecane in Structurally Different Ionic Liquids.

    Science.gov (United States)

    Yadav, Anita; Pandey, Siddharth

    2017-12-07

    Ionic liquids, being composed of ions alone, may offer alternative pathways for molecular aggregation. These pathways could be controlled by the chemical structure of the cation and the anion of the ionic liquids. Intramolecular excimer formation dynamics of a bifluorophoric probe, 1,3-bis(1-pyrenyl)decane [1Py(10)1Py], where the fluorophoric pyrene moieties are separated by a long decyl chain, is investigated in seven different ionic liquids in 10-90 °C temperature range. The long alkyl separator allows for ample interaction with the solubilizing milieu prior to the formation of the excimer. The ionic liquids are composed of two sets, one having four ionic liquids of 1-butyl-3-methylimidazolium cation ([bmim + ]) with different anions and the other having four ionic liquids of bis(trifluoromethylsulfonyl)imide anion ([Tf 2 N - ]) with different cations. The excimer-to-monomer emission intensity ratio (I E /I M ) is found to increase with increasing temperature in sigmoidal fashion. Chemical structure of the ionic liquid controls the excimer formation efficiency, as I E /I M values within ionic liquids with the same viscosities are found to be significantly different. The excited-state intensity decay kinetics of 1Py(10)1Py in ionic liquids do not adhere to a simplistic Birk's scheme, where only one excimer conformer forms after excitation. The apparent rate constants of excimer formation (k a ) in highly viscous ionic liquids are an order of magnitude lower than those reported in organic solvents. In general, the higher the viscosity of the ionic liquid, the more sensitive is the k a to the temperature with higher activation energy, E a . The trend in E a is found to be similar to that for activation energy of the viscous flow (E a,η ). Stokes-Einstein relationship is not followed in [bmim + ] ionic liquids; however, with the exception of [choline][Tf 2 N], it is found to be followed in [Tf 2 N - ] ionic liquids suggesting the cyclization dynamics of 1Py(10)1Py

  3. 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

  4. The effect of pH and ionic strength of dissolution media on in-vitro release of two model drugs of different solubilities from HPMC matrices.

    Science.gov (United States)

    Asare-Addo, Kofi; Conway, Barbara R; Larhrib, Hassan; Levina, Marina; Rajabi-Siahboomi, Ali R; Tetteh, John; Boateng, Joshua; Nokhodchi, Ali

    2013-11-01

    The evaluation of the effects of different media ionic strengths and pH on the release of hydrochlorothiazide, a poorly soluble drug, and diltiazem hydrochloride, a cationic and soluble drug, from a gel forming hydrophilic polymeric matrix was the objective of this study. The drug to polymer ratio of formulated tablets was 4:1. Hydrochlorothiazide or diltiazem HCl extended release (ER) matrices containing hypromellose (hydroxypropyl methylcellulose (HPMC)) were evaluated in media with a pH range of 1.2-7.5, using an automated USP type III, Bio-Dis dissolution apparatus. The ionic strength of the media was varied over a range of 0-0.4M to simulate the gastrointestinal fed and fasted states and various physiological pH conditions. Sodium chloride was used for ionic regulation due to its ability to salt out polymers in the midrange of the lyotropic series. The results showed that the ionic strength had a profound effect on the drug release from the diltiazem HCl K100LV matrices. The K4M, K15M and K100M tablets however withstood the effects of media ionic strength and showed a decrease in drug release to occur with an increase in ionic strength. For example, drug release after the 1h mark for the K100M matrices in water was 36%. Drug release in pH 1.2 after 1h was 30%. An increase of the pH 1.2 ionic strength to 0.4M saw a reduction of drug release to 26%. This was the general trend for the K4M and K15M matrices as well. The similarity factor f2 was calculated using drug release in water as a reference. Despite similarity occurring for all the diltiazem HCl matrices in the pH 1.2 media (f2=64-72), increases of ionic strength at 0.2M and 0.4M brought about dissimilarity. The hydrochlorothiazide tablet matrices showed similarity at all the ionic strength tested for all polymers (f2=56-81). The values of f2 however reduced with increasing ionic strengths. DSC hydration results explained the hydrochlorothiazide release from their HPMC matrices. There was an increase in

  5. 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.

  6. Aerogels from Chitosan Solutions in Ionic Liquids

    Directory of Open Access Journals (Sweden)

    Gonzalo Santos-López

    2017-12-01

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

  7. Furfural production using ionic liquids: A review.

    Science.gov (United States)

    Peleteiro, Susana; Rivas, Sandra; Alonso, José Luis; Santos, Valentín; Parajó, Juan Carlos

    2016-02-01

    Furfural, a platform chemical with a bright future, is commercially obtained by acidic processing of xylan-containing biomass in aqueous media. Ionic liquids (ILs) can be employed in processed for furfural manufacture as additives, as catalysts and/or as reaction media. Depending on the IL utilized, externally added catalysts (usually, Lewis acids, Brönsted acids and/or solid acid catalysts) can be necessary to achieve high reaction yields. Oppositely, acidic ionic liquids (AILs) can perform as both solvents and catalysts, enabling the direct conversion of suitable substrates (pentoses, pentosans or xylan-containing biomass) into furfural. Operating in IL-containing media, the furfural yields can be improved when the product is continuously removed along the reaction (for example, by stripping or extraction), to avoid unwanted side-reactions leading to furfural consumption. These topics are reviewed, as well as the major challenges involved in the large scale utilization of ILs for furfural production. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. Magnetic ionic liquids: synthesis and characterization

    International Nuclear Information System (INIS)

    Medeiros, Anderson M.M.S.; Parize, Alexandre L.; Oliveira, Vanda M.; Neto, Brenno A.D.; Rubim, Joel C.

    2010-01-01

    The synthesis of magnetic ionic liquids (MILs) based on the stable dispersions of magnetic nanoparticles (MNPs) of γ-Fe 2 O 3 , Fe 3 O 4 , and CoFe 2 O 4 in the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (BMI.NTf 2 ) is reported. The MNPs were obtained by the coprecipitation method. The surface of the α-Fe 2 O 3 , Fe 3 O 4 , and CoFe 2 O 4 MNPs with mean sizes (XRD) of 9.3, 12.3, and 11.0 nm, respectively were functionalized by 1-n-butyl-3-(3'-trimethoxypropylsilane)- imidazolium chloride. The non functionalized and functionalized MNPs were further characterized by Raman, FTIR-ATR, and FTNIR spectroscopy and by TGA. The stability of the MILs was assigned to the formation of at least one monolayer of the surface modifier agent that mimics the structure of the BMI.NTf 2 IL. (author)

  9. Cellulose multilayer Membranes manufacture with Ionic liquid

    KAUST Repository

    Livazovic, Sara

    2015-05-09

    Membrane processes are considered energy-efficient for water desalination and treatment. However most membranes are based on polymers prepared from fossil petrochemical sources. The development of multilayer membranes for nanofiltration and ultrafiltration, with thin selective layers of naturally available cellulose has been hampered by the availability of non-aggressive solvents. We propose the manufacture of cellulose membranes based on two approaches: (i) silylation, coating from solutions in tetrahydrofuran, followed by solvent evaporation and cellulose regeneration by acid treatment; (ii) casting from solution in 1-ethyl-3-methylimidazolum acetate ([C2mim]OAc), an ionic liquid, followed by phase inversion in water. By these methods porous supports could be easily coated with semi-crystalline cellulose. The membranes were hydrophilic with contact angles as low as 22.0°, molecular weight cut-off as low as 3000 g mol-1 with corresponding water permeance of 13.8 Lm−2 h−1 bar−1. Self-standing cellulose membranes were also manufactured without porous substrate, using only ionic liquid as green solvent. This membrane was insoluble in water, tetrahydrofuran, hexane, N,N-dimethylformamide, 1-methyl-2-pyrrolidinone and N,N-dimethylacetamide.

  10. Strain induced ionic conductivity enhancement in epitaxial Ce0.9Gd0.1O22d

    DEFF Research Database (Denmark)

    Kant, K. Mohan; Esposito, Vincenzo; Pryds, Nini

    2012-01-01

    -plane ionic conductivity in CGO epitaxial thin films. The ionic conductivity is found to increase with decrease in buffer layer thickness. The tailored ionic conductivity enhancement is explained in terms of close relationships among epitaxy, strain, and ionic conductivity....

  11. Calculation of the energy of stacking faults in uranium dioxide

    International Nuclear Information System (INIS)

    Lefebvre, J.-M.; Soullard, J.

    1976-01-01

    Energy computations of some (100), (110) and (111), planar defects were performed using an ionic bond model for stoichiometric uranium dioxyde. The repulsive contribution to the fault was estimated in two different ways, i.e. using the Born-Mayer classical treatment, or potentials derived from shell model calculations. The stability of the various defect configurations has been studied; on the basis of the numerical values, it may be concluded that dislocation dissociation is unlikely in stoichiometric uranium dioxyde. (Auth.)

  12. Ionic Liquid-Based Ultrasonic/Microwave-Assisted Extraction of ...

    African Journals Online (AJOL)

    Conclusion: Compared with traditional methods, IL-UMAE method uses Ionic liquid-solvent which greatly shortens the extraction time. IL-UMAE as a simple, effective and environmentally friendly approach shows a broad prospect for active ingredient extraction. Keywords: Dioscorea zingiberensis Steroidal saponins, Ionic ...

  13. Synergistic extraction of europium(III) in ammonium ionic liquid

    International Nuclear Information System (INIS)

    Rout, Alok; Venkatesan, K.A.; Antony, M.P.

    2016-01-01

    Room temperature ionic liquids have been receiving increased attention for possible applications in the area of nuclear fuel reprocessing and waste management due to their fascinating properties such as good ionicity, high solvation capability, properties tunable etc. Most of the studies in the literature on the extraction of metal ions with molecular extractants dissolved in ionic liquid diluents are making use of the hydrophobic ionic liquids containing imidazolium cations such as the 1-alkyl-3-methylimidazolium ion. From an environmental point of view, such ionic liquids are not suitable as the primary mode of the metal extraction is by cation exchange mechanism wherein ionic liquid cation is lost to the aqueous phase leading to aqueous contamination and issue of recyclability of organic phase. However, there are some hydrophobic ionic liquids such as trioctylmethylammonium chloride ((N 1888 )(Cl)), and trihexyl(tetradecyl)phoshonium chloride (Cyphos IL 101) that exhibit no cation exchange in the aqueous phase during extraction. In this context, the extraction behavior of europium(III) using a neutral extractant, octyl, phenyl-N.N-diisobutylmethylcarbamoylphophinoxide (CMPO) and/or an acidic extractant bis(ethylhexyl)phosphoric acid (D2EHPA) dissolved in the ammonium ionic liquid diluent, trioctylmethylammonium bis(trifluoromethanesulfonyl)imide, (N 1888 )(NTf 2 ). The extraction behavior of CMPO (or D2EHPA)/(N 1888 )((Tf 2 ) system was investigated as a function of different extraction parameters such as feed acidity, extractant concentration, equilibration time etc.

  14. Antimicrobial polyurethane coatings based on ionic liquid quaternary ammonium compounds

    NARCIS (Netherlands)

    Yagci, M.B.; Bolca, S.; Heuts, J.P.A.; Ming, W.; With, de G.

    2011-01-01

    The antimicrobial effect of ionic liquids (ILs) as comonomers in polyurethane surface coatings was investigated. Ionic liquid-containing coatings were prepared from a hydroxyl end-capped liquid oligoester and a triisocyanate crosslinker. Three different commercially available hydroxyl end-capped

  15. Alternative route to metal halide free ionic liquids

    International Nuclear Information System (INIS)

    Takao, Koichiro; Ikeda, Yasuhisa

    2008-01-01

    An alternative synthetic route to metal halide free ionic liquids using trialkyloxonium salt is proposed. Utility of this synthetic route has been demonstrated by preparing 1-ethyl-3-methylimidazolium tetrafluoroborate ionic liquid through the reaction between 1-methylimidazole and triethyloxonium tetra-fluoroborate in anhydrous ether. (author)

  16. Ionic Liquids and Green Chemistry: A Lab Experiment

    Science.gov (United States)

    Stark, Annegret; Ott, Denise; Kralisch, Dana; Kreisel, Guenter; Ondruschka, Bernd

    2010-01-01

    Although ionic liquids have been investigated as solvents for many applications and are starting to be used in industrial processes, only a few lab experiments are available to introduce students to these materials. Ionic liquids have been discussed in the context of green chemistry, but few investigations have actually assessed the degree of…

  17. 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

  18. An Ionic Liquid Solution of Chitosan as Organocatalyst

    Directory of Open Access Journals (Sweden)

    René Wilhelm

    2013-11-01

    Full Text Available Chitosan, which is derived from the biopolymer chitin, can be readily dissolved in different ionic liquids. The resulting homogeneous solutions were applied in an asymmetric Aldol reaction. Depending on the type of ionic liquid used, high asymmetric inductions were found. The influence of different additives was also studied. The best results were obtained in [BMIM][Br] without an additive.

  19. 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

  20. 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.