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Sample records for multi-species ionic diffusion

  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. 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...

  4. 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...

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  6. 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

  7. Diffuse charge dynamics in ionic thermoelectrochemical systems

    Science.gov (United States)

    Stout, Robert F.; Khair, Aditya S.

    2017-08-01

    Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1 /D κ2 , where D is the Brownian diffusion coefficient of both ion species, and κ-1 is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L2/D , where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion

  8. Diffuse charge dynamics in ionic thermoelectrochemical systems.

    Science.gov (United States)

    Stout, Robert F; Khair, Aditya S

    2017-08-01

    Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1/Dκ^{2}, where D is the Brownian diffusion coefficient of both ion species, and κ^{-1} is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L^{2}/D, where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion

  9. 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

  10. Diffusion of a multi-species component and its role in oxygen and water transport in silicates

    Science.gov (United States)

    Zhang, Youxue; Stolper, E. M.; Wasserburg, G. J.

    1991-01-01

    The diffusion of a multispecies component is complicated by the different diffusion coefficient of each species and the interconversion reactions among the species. A diffusion equation is derived that incorporates the diffusive fluxes of all species contributing to the component's concentration. The effect of speciation on diffusion is investigated experimentally by measuring concentration profiles of all species developed during diffusion experiments. Data on water diffusion in rhyolitic glasses indicate that H2O molecules predominate over OH groups as the diffusing species at very low to high water concentrations. A simple theoretical relationship is drawn between the effective total oxygen diffusion coefficient and the total water concentration of silicates at low water content.

  11. Studies of ionic diffusion in crystalline rock

    International Nuclear Information System (INIS)

    Ohlsson, Yvonne

    2001-01-01

    Matrix diffusion is of great importance in delaying radionuclides escaping from a deep geologic repository, on their way to the biosphere. There are, however, poorly understood mechanisms related to transport in pores with charged pore surfaces. Ions are affected by this charge and may be repelled or attracted by it. The rate of transport may be reduced, or even enhanced, as a result of this. Transport of ions is studied by traditional diffusion experiments, but mainly by a faster electrical conductivity method. With this method the pore connectivity, the formation factor variability and its relation to the porosity, as well as the surface conductivity are investigated. The method is compared. with traditional diffusion experiments, and an in-situ application is suggested and qualitatively tested. Furthermore, surface diffusion is studied by evaluating literature data and recently developed diffusion models. The pore connectivity reached to a depth of at least 15 cm in the rocks studied. The formation factor did not generally decrease with increasing sample length. It was also found that not only cations in the free pore water add to the electrical conductivity, but also at least part of those sorbed to the pore surfaces of the minerals. This surface conductivity influences the determination of the formation factor in low ionic strength pore waters, and was also found to be a function of the formation factor. It was furthermore dependent on the type of ion at the surface, giving for example a higher conductivity for Na + than for Cs + . It is not fully understood which part of the sorbed ions that are mobile. A simple model was developed assigning the mobile ions to the diffuse layer, and this model explained experimental data for diffusion of Cs + in clay well. This is contradicted by surface conductivity measurements that have shown that most mobile ions are found behind the Stern layer. The in-situ formation factor determination method seems promising. The most

  12. Reactive solid surface morphology variation via ionic diffusion.

    Science.gov (United States)

    Sun, Zhenchao; Zhou, Qiang; Fan, Liang-Shih

    2012-08-14

    In gas-solid reactions, one of the most important factors that determine the overall reaction rate is the solid morphology, which can be characterized by a combination of smooth, convex and concave structures. Generally, the solid surface structure varies in the course of reactions, which is classically noted as being attributed to one or more of the following three mechanisms: mechanical interaction, molar volume change, and sintering. Here we show that if a gas-solid reaction involves the outward ionic diffusion of a solid-phase reactant then this outward ionic diffusion could eventually smooth the surface with an initial concave and/or convex structure. Specifically, the concave surface is filled via a larger outward diffusing surface pointing to the concave valley, whereas the height of the convex surface decreases via a lower outward diffusion flux in the vertical direction. A quantitative 2-D continuum diffusion model is established to analyze these two morphological variation processes, which shows consistent results with the experiments. This surface morphology variation by solid-phase ionic diffusion serves to provide a fourth mechanism that supplements the traditionally acknowledged solid morphology variation or, in general, porosity variation mechanisms in gas-solid reactions.

  13. 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.

  14. Diffusion and ionic conduction in oxide glasses

    International Nuclear Information System (INIS)

    Mehrer, H; Imre, A W; Tanguep-Nijokep, E

    2008-01-01

    The ion transport properties of soda-lime silicate and alkali borate glasses have been studied with complimentary tracer diffusion and impedance spectroscopy techniques in order to investigate the ion dynamics and mixed-alkali effect (MAE). In soda-lime silicate glasses the tracer diffusivity of 22 Na alkali ions is more than six orders of magnitude faster than the diffusivity of earth alkali 45 Ca ions. This observation is attributed to a stronger binding of bivalent earth alkali ions to the glass network as compared to that of alkali ions. The conductivity of the investigated standard soda-lime silicate glasses is mostly due to the high mobility of sodium ions and a temperature independent Haven ratio of about 0.45 is obtained. For single alkali sodium-borate glasses, the Haven ratio is also temperature independent, however, it is decreases with decreasing temperature for rubidium-borate glass. The MAE was investigated for Na-Rb borate glasses and it was observed that the tracer diffusivities of 22 Na and 86 Rb ions cross, when plotted as function of the relative alkali content. This crossover occurs near the Na/(Na+Rb) ratio of the conductivity minimum due to MAE. The authors suggest that this crossover and the trend of diffusion coefficients is the key to an understanding of the MAE

  15. 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...

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

    International Nuclear Information System (INIS)

    Lantelme, F.

    1965-05-01

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

  17. An ionic diffusion mechanism of chromite reduction

    Science.gov (United States)

    Perry, K. P. D.; Finn, C. W. P.; King, R. P.

    1988-08-01

    The occurrence of the various phases that form during the solid-state carbothermic reduction of chromite is explained by the use of a point-defect model. In this model each chromite particle is considered to be comprised of concentric layers of spinel unit cells (Fe2+and Mg2+ occupy tetrahedral sites, Cr3+, Al3+, and Fe3+ occupy octahedral sites). The phases that form are a result of the interchange of cations between unit cells within the particle effected by the presence of carbon monoxide at the surface of the particle. Four stages of reduction are identified: (1) the formation of a slightly iron-enriched core comprising distorted spinel unit cells surrounded by a region of normal spinel unit cells, effected by the reduction of Fe3+ to Fe2+; (2) the formation of Cr-Al sesquioxide and Mg-Cr-Al spinel phases effected by the metallization of Fe2+ ions and subsequent production of Cr2+ ions; (3) reduction of Fe2+ interstitials in the spinel core; and (4) metallization of chromium ions via the Cr2+ intermediate. The non-appearance of the sesquioxide phase at high temperatures is explained by considering the effect of temperature on the magnitudes of the diffusion coefficients of Cr2+, Mg2+, and interstitial Fe2+ ions.

  18. Diffusion of aqueous solutions of ionic, zwitterionic, and polar solutes

    Science.gov (United States)

    Teng, Xiaojing; Huang, Qi; Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

    2018-06-01

    The properties of aqueous solutions of ionic, zwitterionic, and polar solutes are of interest to many fields. For instance, one of the many anomalous properties of aqueous solutions is the behavior of water diffusion in different monovalent salt solutions. In addition, solutes can affect the stabilities of macromolecules such as proteins in aqueous solution. Here, the diffusivities of aqueous solutions of sodium chloride, potassium chloride, tri-methylamine oxide (TMAO), urea, and TMAO-urea are examined in molecular dynamics simulations. The decrease in the diffusivity of water with the concentration of simple ions and urea can be described by a simple model in which the water molecules hydrogen bonded to the solutes are considered to diffuse at the same rate as the solutes, while the remainder of the water molecules are considered to be bulk and diffuse at almost the same rate as pure water. On the other hand, the decrease in the diffusivity of water with the concentration of TMAO is apparently affected by a decrease in the diffusion rate of the bulk water molecules in addition to the decrease due to the water molecules hydrogen bonded to TMAO. In other words, TMAO enhances the viscosity of water, while urea barely affects it. Overall, this separation of water molecules into those that are hydrogen bonded to solute and those that are bulk can provide a useful means of understanding the short- and long-range effects of solutes on water.

  19. Effect of Ionic Diffusion on Extracellular Potentials in Neural Tissue.

    Directory of Open Access Journals (Sweden)

    Geir Halnes

    2016-11-01

    Full Text Available Recorded potentials in the extracellular space (ECS of the brain is a standard measure of population activity in neural tissue. Computational models that simulate the relationship between the ECS potential and its underlying neurophysiological processes are commonly used in the interpretation of such measurements. Standard methods, such as volume-conductor theory and current-source density theory, assume that diffusion has a negligible effect on the ECS potential, at least in the range of frequencies picked up by most recording systems. This assumption remains to be verified. We here present a hybrid simulation framework that accounts for diffusive effects on the ECS potential. The framework uses (1 the NEURON simulator to compute the activity and ionic output currents from multicompartmental neuron models, and (2 the electrodiffusive Kirchhoff-Nernst-Planck framework to simulate the resulting dynamics of the potential and ion concentrations in the ECS, accounting for the effect of electrical migration as well as diffusion. Using this framework, we explore the effect that ECS diffusion has on the electrical potential surrounding a small population of 10 pyramidal neurons. The neural model was tuned so that simulations over ∼100 seconds of biological time led to shifts in ECS concentrations by a few millimolars, similar to what has been seen in experiments. By comparing simulations where ECS diffusion was absent with simulations where ECS diffusion was included, we made the following key findings: (i ECS diffusion shifted the local potential by up to ∼0.2 mV. (ii The power spectral density (PSD of the diffusion-evoked potential shifts followed a 1/f2 power law. (iii Diffusion effects dominated the PSD of the ECS potential for frequencies up to several hertz. In scenarios with large, but physiologically realistic ECS concentration gradients, diffusion was thus found to affect the ECS potential well within the frequency range picked up in

  20. 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.

  1. 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

  2. Diffuse-charge dynamics of ionic liquids in electrochemical systems.

    Science.gov (United States)

    Zhao, Hui

    2011-11-01

    We employ a continuum theory of solvent-free ionic liquids accounting for both short-range electrostatic correlations and steric effects (finite ion size) [Bazant et al., Phys. Rev. Lett. 106, 046102 (2011)] to study the response of a model microelectrochemical cell to a step voltage. The model problem consists of a 1-1 symmetric ionic liquid between two parallel blocking electrodes, neglecting any transverse transport phenomena. Matched asymptotic expansions in the limit of thin double layers are applied to analyze the resulting one-dimensional equations and study the overall charge-time relation in the weakly nonlinear regime. One important conclusion is that our simple scaling analysis suggests that the length scale √(λ*(D)l*(c)) accurately characterizes the double-layer structure of ionic liquids with strong electrostatic correlations where l*(c) is the electrostatic correlation length (in contrast, the Debye screening length λ*(D) is the primary double-layer length for electrolytes) and the response time of λ(D)(*3/2)L*/(D*l(c)(1/2)) (not λ*(D)L*/D* that is the primary charging time of electrolytes) is the correct charging time scale of ionic liquids with strong electrostatic correlations where D* is the diffusivity and L* is the separation length of the cell. With these two new scales, data of both electric potential versus distance from the electrode and the total diffuse charge versus time collapse onto each individual master curve in the presence of strong electrostatic correlations. In addition, the dependance of the total diffuse charge on steric effects, short-range correlations, and driving voltages is thoroughly examined. The results from the asymptotic analysis are compared favorably with those from full numerical simulations. Finally, the absorption of excess salt by the double layer creates a depletion region outside the double layer. Such salt depletion may bring a correction to the leading order terms and break down the weakly nonlinear

  3. Ionic diffusion in the double layer at model electrode/molten salt interfaces

    International Nuclear Information System (INIS)

    Tankeshwar, K.; Tosi, M.P.

    1991-08-01

    The anisotropic ionic diffusion coefficients in model electrochemical cells in the molten-salt regime for the electrolyte are evaluated from the ionic density profiles reported in simulation work of Grout and coworkers. A local description of the diffusion processes for counterions and coions in the electrical double layer is obtained from the data. (author). 10 refs, 1 fig., 1 tab

  4. 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.

  5. Ionic conductivity and diffusion coefficient of barium-chloride-based ...

    Indian Academy of Sciences (India)

    styrenesulphonic acid) with bariumchloride dihydrate (BaCl 2 ·2H 2 O) salt complex has been synthesized following the usual solution casting. The ionic conductivity of polymer electrolyte was analysed by impedance spectroscopy. The highest room ...

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  7. Ionic conductivity and diffusion coefficient of barium-chloride-based ...

    Indian Academy of Sciences (India)

    2017-07-26

    Jul 26, 2017 ... the present research is to reveal the effect of BaCl2 on the ionic conductivity ... pared polymer electrolyte was recorded and energy band gap was evaluated from ... The XRD analysis is useful to determine the structural and.

  8. 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.

  9. Kinetic isotopic fractionation during diffusion of ionic species in water

    Science.gov (United States)

    Richter, Frank M.; Mendybaev, Ruslan A.; Christensen, John N.; Hutcheon, Ian D.; Williams, Ross W.; Sturchio, Neil C.; Beloso, Abelardo D.

    2006-01-01

    Experiments specifically designed to measure the ratio of the diffusivities of ions dissolved in water were used to determine DLi/DK,D/D,D/D,D/D,andD/D. The measured ratio of the diffusion coefficients for Li and K in water (D Li/D K = 0.6) is in good agreement with published data, providing evidence that the experimental design being used resolves the relative mobility of ions with adequate precision to also be used for determining the fractionation of isotopes by diffusion in water. In the case of Li, we found measurable isotopic fractionation associated with the diffusion of dissolved LiCl (D/D=0.99772±0.00026). This difference in the diffusion coefficient of 7Li compared to 6Li is significantly less than that reported in an earlier study, a difference we attribute to the fact that in the earlier study Li diffused through a membrane separating the water reservoirs. Our experiments involving Mg diffusing in water found no measurable isotopic fractionation (D/D=1.00003±0.00006). Cl isotopes were fractionated during diffusion in water (D/D=0.99857±0.00080) whether or not the co-diffuser (Li or Mg) was isotopically fractionated. The isotopic fractionation associated with the diffusion of ions in water is much smaller than values we found previously for the isotopic fractionation of Li and Ca isotopes by diffusion in molten silicate liquids. A major distinction between water and silicate liquids is that water surrounds dissolved ions with hydration shells, which very likely play an important but still poorly understood role in limiting the isotopic fractionation associated with diffusion.

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

    Science.gov (United States)

    Klähn, Marco; Seduraman, Abirami; Wu, Ping

    2008-11-06

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

  11. Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores

    International Nuclear Information System (INIS)

    Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.

    2017-01-01

    In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion, while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.

  12. The impact of water content and ionic diffusion on the uniaxial compressive strength of shale

    Directory of Open Access Journals (Sweden)

    Talal AL-Bazali

    2013-12-01

    Finally, the impact of ionic diffusion on the compressive strength of shale was carried out in the absence of both chemical osmosis and capillary forces. Results show that the invasion of sodium and calcium ions into shale reduced its compressive strength considerably while the invasion of potassium ions enhanced its compressive strength.

  13. Diffusion pathway of mobile ions and crystal structure of ionic and mixed conductors. A brief review

    International Nuclear Information System (INIS)

    Yashima, Masatomo

    2009-01-01

    A brief review on the field of Solid State Ionics, including the diffusion pathway of mobile ions, crystal structure and materials, is presented. In the fluorite-structured ionic conductors such as ceria solid solution Ce 0.93 Y 0.07 O 1.96 , bismuth oxide solid solution δ-Bi 1.4 Yb 0.6 O 3 and copper iodide CuI, a similar curved diffusion pathway along the directions is observed. In the ionic and mixed conductors with the cubic ABO 3 perovskite-type structure such as lanthanum gallate and lanthanum cobaltite solid solutions, the mobile ions diffuse along a curved line keeping the interatomic distance between the B cation and O 2- anion to some degree. The structure and diffusion path of double-perovskite-type La 0.64 Ti 0.92 Nb 0.08 O 2.99 , K 2 NiF 4 -type (Pr 0.9 La 0.1 ) 2 (Ni 0.74 Cu 0.21 Ga 0.05 )O 4+δ , and apatite-type La 9.69 (Si 5.70 Mg 0.30 )O 26.24 are described. The diffusion paths of Li + ions in La 0.62 Li 0.16 TiO 3 and Li 0.6 FePO 4 are two- and one-dimensional, respectively. (author)

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

    Science.gov (United States)

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

    2005-06-16

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

  16. Diffusion, electrical mobility and ionic interactions in molten Salts; Diffusion, mobilite electrique et interactions ioniques dans les sels fondus

    Energy Technology Data Exchange (ETDEWEB)

    Lantelme, F [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-05-01

    The diffusion and the electrical migration of ions in the molten alkali nitrates LiNO{sub 3}, NaNO{sub 3} and KNO{sub 3} and in their mixtures have been examined using stable or radio-active isotope indicators. This experimental works shows that there are large differences in the diffusion coefficients and the electric mobilities when they are compared using the Nernst-Einstein formula. An interpretive model has been put forward which shows the role played by poly-ionic displacements: in a salt AC the particles moving are not only the free ions A{sup -} and C{sup +} but also the groups [A{sub n}C{sub m}]{sup (m-n)+}... These results confirm the importance of electrostatic attraction and of the polarizability of the ions. This mechanisms, furthermore, explains the inversions of electrical mobilities often observed in liquid ionic media. (author) [French] La diffusion et la migration electrique des ions dans les nitrates alcalins fondus LiNO{sub 3}, NaNO{sub 3} et KNO{sub 3} et dans leurs melanges ont ete examinees a l'aide d'indicateurs isotopiques stables et radioactifs. Cette etude experimentale fait apparaitre des ecarts importants entre les coefficients de diffusion et les mobilites electriques compares au moyen de la formule de Nernst-Einstein. Un modele d'interpretation a pu etre propose mettant en evidence l'existence de deplacements polyioniques: dans un sel AC les particules en mouvement sont non seulement les ions libres A{sup -} et C{sup +} mais aussi des groupes [A{sub n}C{sub m}]{sup (}m{sup -n)+}. Ces resultats precisent l'importance des attractions electro-statiques et de la polarisabilite des ions. D'autre part, ce mecanisme permet de rendre compte des renversements des mobilites electriques souvent observes en milieu ionique liquide.

  17. Diffusion, electrical mobility and ionic interactions in molten Salts; Diffusion, mobilite electrique et interactions ioniques dans les sels fondus

    Energy Technology Data Exchange (ETDEWEB)

    Lantelme, F. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-05-01

    The diffusion and the electrical migration of ions in the molten alkali nitrates LiNO{sub 3}, NaNO{sub 3} and KNO{sub 3} and in their mixtures have been examined using stable or radio-active isotope indicators. This experimental works shows that there are large differences in the diffusion coefficients and the electric mobilities when they are compared using the Nernst-Einstein formula. An interpretive model has been put forward which shows the role played by poly-ionic displacements: in a salt AC the particles moving are not only the free ions A{sup -} and C{sup +} but also the groups [A{sub n}C{sub m}]{sup (m-n)+}... These results confirm the importance of electrostatic attraction and of the polarizability of the ions. This mechanisms, furthermore, explains the inversions of electrical mobilities often observed in liquid ionic media. (author) [French] La diffusion et la migration electrique des ions dans les nitrates alcalins fondus LiNO{sub 3}, NaNO{sub 3} et KNO{sub 3} et dans leurs melanges ont ete examinees a l'aide d'indicateurs isotopiques stables et radioactifs. Cette etude experimentale fait apparaitre des ecarts importants entre les coefficients de diffusion et les mobilites electriques compares au moyen de la formule de Nernst-Einstein. Un modele d'interpretation a pu etre propose mettant en evidence l'existence de deplacements polyioniques: dans un sel AC les particules en mouvement sont non seulement les ions libres A{sup -} et C{sup +} mais aussi des groupes [A{sub n}C{sub m}]{sup (}m{sup -n)+}. Ces resultats precisent l'importance des attractions electro-statiques et de la polarisabilite des ions. D'autre part, ce mecanisme permet de rendre compte des renversements des mobilites electriques souvent observes en milieu ionique liquide.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  19. Analytical Solutions of Ionic Diffusion and Heat Conduction in Multilayered Porous Media

    Directory of Open Access Journals (Sweden)

    Yu Bai

    2015-01-01

    Full Text Available Ionic diffusion and heat conduction in a multiple layered porous medium have many important engineering applications. One of the examples is the chloride ions from deicers penetrating into concrete structures such as bridge decks. Different overlays can be placed on top of concrete surface to slowdown the chloride penetration. In this paper, the chloride ion diffusion equations were established for concrete structures with multiple layers of protective system. By using Laplace transformation, an analytical solution was developed first for chloride concentration profiles in two-layered system and then extended to multiple layered systems with nonconstant boundary conditions, including the constant boundary and linear boundary conditions. Because ionic diffusion in saturated media and heat conduction are governed by the same form of partial differential equations with different materials parameters, the analytical solution was further extended to handle heat conduction in a multiple layered system under nonconstant boundary conditions. The numerical results were compared with available test data. The basic trends of the analytical solution and the test data agreed quite well.

  20. Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yi; Berkowitz, Max L., E-mail: maxb@unc.edu, E-mail: ykanai@unc.edu; Kanai, Yosuke, E-mail: maxb@unc.edu, E-mail: ykanai@unc.edu [Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599 (United States)

    2015-12-28

    The translational diffusivity of water in solutions of alkali halide salts depends on the identity of ions, exhibiting dramatically different behavior even in solutions of similar salts of NaCl and KCl. The water diffusion coefficient decreases as the salt concentration increases in NaCl. Yet, in KCl solution, it slightly increases and remains above bulk value as salt concentration increases. Previous classical molecular dynamics simulations have failed to describe this important behavior even when polarizable models were used. Here, we show that inclusion of dynamical charge transfer among water molecules produces results in a quantitative agreement with experiments. Our results indicate that the concentration-dependent diffusivity reflects the importance of many-body effects among the water molecules in aqueous ionic solutions. Comparison with quantum mechanical calculations shows that a heterogeneous and extended distribution of charges on water molecules around the ions due to ion-water and also water-water charge transfer plays a very important role in controlling water diffusivity. Explicit inclusion of the charge transfer allows us to model accurately the difference in the concentration-dependent water diffusivity between Na{sup +} and K{sup +} ions in simulations, and it is likely to impact modeling of a wide range of systems for medical and technological applications.

  1. The effect of moiture transport and sorption hystersis on ionic multispecies diffusion in concrete

    DEFF Research Database (Denmark)

    Johannesson, Björn; Hosokawa, Y.; Yamada, K.

    2008-01-01

    Concrete durability is very much dependent on the moisture and ionic species concentration in the pore solution. Therefore it is of interest to find physically based models for predicting the evolution and variations of these properties for different kinds of relevant boundary conditions. A porous...... to identify properties such as definitions of the chemical potentials of constituents. The non-equilibrium results from such evaluations is subjected to linearization in order to obtain a generalized Darcy flow equation and a set of generalized Fickian equations including for electrical fields induced...... the diffusion of ions in the pore system. Mainly this is due to the moisture content, that is, an increased diffusion resistance at low moisture contents (and the other way around) as predicted by the hysteresis model during cases with variation of the ambient relative humidity. Further, discussions...

  2. NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels

    Science.gov (United States)

    Smith, Chip J.; Gehrke, Sascha; Hollóczki, Oldamur; Wagle, Durgesh V.; Heitz, Mark P.; Baker, Gary A.

    2018-05-01

    Bacterial cellulose ionogels (BCIGs) represent a new class of material comprising a significant content of entrapped ionic liquid (IL) within a porous network formed from crystalline cellulose microfibrils. BCIGs suggest unique opportunities in separations, optically active materials, solid electrolytes, and drug delivery due to the fact that they can contain as much as 99% of an IL phase by weight, coupled with an inherent flexibility, high optical transparency, and the ability to control ionogel cross-sectional shape and size. To allow for the tailoring of BCIGs for a multitude of applications, it is necessary to better understand the underlying principles of the mesoscopic confinement within these ionogels. Toward this, we present a study of the structural, relaxation, and diffusional properties of the ILs, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N]) and 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([bmpy][Tf2N]), using 1H and 19F NMR T1 relaxation times, rotational correlation times, and diffusion ordered spectroscopy (DOSY) diffusion coefficients, accompanied by molecular dynamics (MD) simulations. We observed that the cation methyl groups in both ILs were primary points of interaction with the cellulose chains and, while the pore size in cellulose is rather large, [emim]+ diffusion was slowed by ˜2-fold, whereas [Tf2N]- diffusion was unencumbered by incorporation in the ionogel. While MD simulations of [bmpy][Tf2N] confinement at the interface showed a diffusion coefficient decrease roughly 3-fold compared to the bulk liquid, DOSY measurements did not reveal any significant changes in diffusion. This suggests that the [bmpy][Tf2N] alkyl chains dominate diffusion through formation of apolar domains. This is in contrast to [emim][Tf2N] where delocalized charge appears to preclude apolar domain formation, allowing interfacial effects to be manifested at a longer range in [emim][Tf2N].

  3. The effect of the cation alkyl chain length on density and diffusion in dialkylpyrrolidinium bis(mandelato)borate ionic liquids.

    Science.gov (United States)

    Filippov, Andrei; Taher, Mamoun; Shah, Faiz Ullah; Glavatskih, Sergei; Antzutkin, Oleg N

    2014-12-28

    The physicochemical properties of ionic liquids are strongly affected by the selective combination of the cations and anions comprising the ionic liquid. In particular, the length of the alkyl chains of ions has a clear influence on the ionic liquid's performance. In this paper, we study the self-diffusion of ions in a series of halogen-free boron-based ionic liquids (hf-BILs) containing bis(mandelato)borate anions and dialkylpyrrolidinium cations with long alkyl chains CnH2n+1 with n from 4 to 14 within a temperature range of 293-373 K. It was found that the hf-BILs with n = 4-7 have very similar diffusion coefficients, while hf-BILs with n = 10-14 exhibit two liquid sub-phases in almost the entire temperature range studied (293-353 K). Both liquid sub-phases differ in their diffusion coefficients, while values of the slower diffusion coefficients are close to those of hf-BILs with shorter alkyl chains. To explain the particular dependence of diffusion on the alkyl chain length, we examined the densities of the hf-BILs studied here. It was shown that the dependence of the density on the number of CH2 groups in long alkyl chains of cations can be accurately described using a "mosaic type" model, where regions of long alkyl chains of cations (named 'aliphatic' regions) and the residual chemical moieties in both cations and anions (named 'ionic' regions) give additive contributions. Changes in density due to an increase in temperature and the number of CH2 groups in the long alkyl chains of cations are determined predominantly by changes in the free volume of the 'ionic' regions, while 'aliphatic' regions are already highly compressed by van der Waals forces, which results in only infinitesimal changes in their free volumes with temperature.

  4. Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles

    KAUST Repository

    Hong, Bingbing; Panagiotopoulos, Athanassios Z.

    2013-01-01

    A new class of conductive composite materials, solvent-free ionically grafted nanoparticles, were modeled by coarse-grained molecular dynamics methods. The grafted oligomeric counterions were observed to migrate between different cores, contributing to the unique properties of the materials. We investigated the dynamics by analyzing the dependence on temperature and structural parameters of the transport properties (self-diffusion coefficients, viscosities and conductivities) and counterion migration kinetics. Temperature dependence of all properties follows the Arrhenius equation, but chain length and grafting density have distinct effects on different properties. In particular, structural effects on the diffusion coefficients are described by the Rouse model and the theory of nanoparticles diffusing in polymer solutions, viscosities are strongly influenced by clustering of cores, and conductivities are dominated by the motions of oligomeric counterions. We analyzed the migration kinetics of oligomeric counterions in a manner analogous to unimer exchange between micellar aggregates. The counterion migrations follow the "double-core" mechanism and are kinetically controlled by neighboring-core collisions. © 2013 The Royal Society of Chemistry.

  5. Numerical simulation of alteration of sodium bentonite by diffusion of ionic groundwater components

    International Nuclear Information System (INIS)

    Jacobsen, J.S.; Carnahan, C.L.

    1987-12-01

    Experiments measuring the movement of trace amounts of radionuclides through compacted bentonite have typically used unaltered bentonite. Models based on experiments such as these may not lead to accurate predictions of the migration through altered or partially altered bentonite of radionuclides that undergo ion exchange. To address this problem, we have modified an existing transport code to include ion exchange and aqueous complexation reactions. The code is thus able to simulate the diffusion of major ionic groundwater components through bentonite and reactions between the bentonite and groundwater. Numerical simulations have been made to investigate the conversion of sodium bentonite to calcium bentonite for a reference groundwater characteristic of deep granitic formations. 20 refs., 2 figs., 2 tabs

  6. The mechanism of diffusion and ionic transport of alkali metal ions in the particles of tin(IV) antimonate

    International Nuclear Information System (INIS)

    El-Naggar, I.M.; El-Absy, M.A.; Aly, S.I.; Atomic Energy Establishment, Cairo

    1992-01-01

    The kinetics of exchange Li + , Na + , K + and Cs + ions of tin(IV) antimonate with H + form was studied under particle-diffusion-control conditions at different temperatures. The value of activation energy, diffusion coefficient and entropy of activation increase with the ionic mobilities and radii, and decrease with the hydration energy of the alkali metal ions. On the basis of the kinetic parameters, the exchange of alkali metal ions occurs in the unhydrated form. (author). 29 refs.; 4 figs.; 2 tabs

  7. Ionic diffusion and mass discrimination effects in the new generation of short flow tube SIFT-MS instruments

    Czech Academy of Sciences Publication Activity Database

    Smith, D.; Pysanenko, A.; Španěl, Patrik

    2009-01-01

    Roč. 281, 1-2 (2009), s. 15-23 ISSN 1387-3806 R&D Projects: GA ČR GA202/06/0776 Institutional research plan: CEZ:AV0Z40400503 Keywords : SIFT-MS * ionic diffusion * mass discrimination * trace gas analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.117, year: 2009

  8. Ionic diffusion through confined geometries: from Langevin equations to partial differential equations

    International Nuclear Information System (INIS)

    Nadler, Boaz; Schuss, Zeev; Singer, Amit; Eisenberg, R S

    2004-01-01

    Ionic diffusion through and near small domains is of considerable importance in molecular biophysics in applications such as permeation through protein channels and diffusion near the charged active sites of macromolecules. The motion of the ions in these settings depends on the specific nanoscale geometry and charge distribution in and near the domain, so standard continuum type approaches have obvious limitations. The standard machinery of equilibrium statistical mechanics includes microscopic details, but is also not applicable, because these systems are usually not in equilibrium due to concentration gradients and to the presence of an external applied potential, which drive a non-vanishing stationary current through the system. We present a stochastic molecular model for the diffusive motion of interacting particles in an external field of force and a derivation of effective partial differential equations and their boundary conditions that describe the stationary non-equilibrium system. The interactions can include electrostatic, Lennard-Jones and other pairwise forces. The analysis yields a new type of Poisson-Nernst-Planck equations, that involves conditional and unconditional charge densities and potentials. The conditional charge densities are the non-equilibrium analogues of the well studied pair correlation functions of equilibrium statistical physics. Our proposed theory is an extension of equilibrium statistical mechanics of simple fluids to stationary non-equilibrium problems. The proposed system of equations differs from the standard Poisson-Nernst-Planck system in two important aspects. First, the force term depends on conditional densities and thus on the finite size of ions, and second, it contains the dielectric boundary force on a discrete ion near dielectric interfaces. Recently, various authors have shown that both of these terms are important for diffusion through confined geometries in the context of ion channels

  9. 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....

  10. Diffusion of ionic and non-ionic contrast agents in articular cartilage with increased cross-linking--contribution of steric and electrostatic effects.

    Science.gov (United States)

    Kulmala, K A M; Karjalainen, H M; Kokkonen, H T; Tiitu, V; Kovanen, V; Lammi, M J; Jurvelin, J S; Korhonen, R K; Töyräs, J

    2013-10-01

    To investigate the effect of threose-induced collagen cross-linking on diffusion of ionic and non-ionic contrast agents in articular cartilage. Osteochondral plugs (Ø=6mm) were prepared from bovine patellae and divided into two groups according to the contrast agent to be used in contrast enhanced computed tomography (CECT) imaging: (I) anionic ioxaglate and (II) non-ionic iodixanol. The groups I and II contained 7 and 6 sample pairs, respectively. One of the paired samples served as a reference while the other was treated with threose to induce collagen cross-linking. The equilibrium partitioning of the contrast agents was imaged after 24h of immersion. Fixed charge density (FCD), water content, contents of proteoglycans, total collagen, hydroxylysyl pyridinoline (HP), lysyl pyridinoline (LP) and pentosidine (Pent) cross-links were determined as a reference. The equilibrium partitioning of ioxaglate (group I) was significantly (p=0.018) lower (-23.4%) in threose-treated than control samples while the equilibrium partitioning of iodixanol (group II) was unaffected by the threose-treatment. FCD in the middle and deep zones of the cartilage (pionic iodixanol showed no changes in partition after cross-linking, in contrast to anionic ioxaglate, we conclude that the cross-linking induced changes in charge distribution have greater effect on diffusion compared to the cross-linking induced changes in steric hindrance. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

  11. Enhanced Electro-Static Modulation of Ionic Diffusion through Carbon Nanotube Membranes by Diazonium Grafting Chemistry

    Science.gov (United States)

    Majumder, Mainak; Keis, Karin; Zhan, Xin; Meadows, Corey; Cole, Jeggan

    2013-01-01

    A membrane structure consisting of an aligned array of open ended carbon nanotubes (~ 7 nm i.d.) spanning across an inert polymer matrix allows the diffusive transport of aqueous ionic species through CNT cores. The plasma oxidation process that opens CNTs tips inherently introduces carboxylic acid groups at the CNT tips, which allows for a limited amount of chemical functional at the CNT pore entrance. However for numerous applications, it is important to increase the density of carboxylic acid groups at the pore entrance for effective separation processes. Aqueous diazonium based electro-chemistry significantly increases the functional density of carboxylic acid groups. pH dependent dye adsorption-desorption and interfacial capacitance measurements indicate ~ 5–6 times increase in functional density. To further control the spatial location of the functional chemistry, a fast flowing inert liquid column inside the CNT core is found to restrict the diazonium grafting to the CNT tips only. This is confirmed by the increased flux of positively charged Ru(bi-py)3+2 with anionic functionality. The electrostatic enhancement of ion diffusion is readily screened in 0.1(M) electrolyte solution consistent with the membrane pore geometry and increased functional density. PMID:25132719

  12. 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

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  14. Nonlinear Porous Diffusion Modeling of Hydrophilic Ionic Agrochemicals in Astomatous Plant Cuticle Aqueous Pores: A Mechanistic Approach.

    Science.gov (United States)

    Tredenick, Eloise C; Farrell, Troy W; Forster, W Alison; Psaltis, Steven T P

    2017-01-01

    The agricultural industry requires improved efficacy of sprays being applied to crops and weeds in order to reduce their environmental impact and deliver improved financial returns. Enhanced foliar uptake is one means of improving efficacy. The plant leaf cuticle is known to be the main barrier to diffusion of agrochemicals within the leaf. The usefulness of a mathematical model to simulate uptake of agrochemicals in plant cuticles has been noted previously in the literature, as the results of each uptake experiment are specific to each formulation of active ingredient, plant species and environmental conditions. In this work we develop a mathematical model and numerical simulation for the uptake of hydrophilic ionic agrochemicals through aqueous pores in plant cuticles. We propose a novel, nonlinear, porous diffusion model for ionic agrochemicals in isolated cuticles, which extends simple diffusion through the incorporation of parameters capable of simulating: plant species variations, evaporation of surface droplet solutions, ion binding effects on the cuticle surface and swelling of the aqueous pores with water. We validate our theoretical results against appropriate experimental data, discuss the key sensitivities in the model and relate theoretical predictions to appropriate physical mechanisms. Major influencing factors have been found to be cuticle structure, including tortuosity and density of the aqueous pores, and to a lesser extent humidity and cuticle surface ion binding effects.

  15. Nonlinear Porous Diffusion Modeling of Hydrophilic Ionic Agrochemicals in Astomatous Plant Cuticle Aqueous Pores: A Mechanistic Approach

    Directory of Open Access Journals (Sweden)

    Eloise C. Tredenick

    2017-05-01

    Full Text Available The agricultural industry requires improved efficacy of sprays being applied to crops and weeds in order to reduce their environmental impact and deliver improved financial returns. Enhanced foliar uptake is one means of improving efficacy. The plant leaf cuticle is known to be the main barrier to diffusion of agrochemicals within the leaf. The usefulness of a mathematical model to simulate uptake of agrochemicals in plant cuticles has been noted previously in the literature, as the results of each uptake experiment are specific to each formulation of active ingredient, plant species and environmental conditions. In this work we develop a mathematical model and numerical simulation for the uptake of hydrophilic ionic agrochemicals through aqueous pores in plant cuticles. We propose a novel, nonlinear, porous diffusion model for ionic agrochemicals in isolated cuticles, which extends simple diffusion through the incorporation of parameters capable of simulating: plant species variations, evaporation of surface droplet solutions, ion binding effects on the cuticle surface and swelling of the aqueous pores with water. We validate our theoretical results against appropriate experimental data, discuss the key sensitivities in the model and relate theoretical predictions to appropriate physical mechanisms. Major influencing factors have been found to be cuticle structure, including tortuosity and density of the aqueous pores, and to a lesser extent humidity and cuticle surface ion binding effects.

  16. Self-diffusion of charged colloidal tracer spheres in transparent porous glass media: Effect of ionic strength and pore size

    Science.gov (United States)

    Kluijtmans, Sebastiaan G. J. M.; de Hoog, Els H. A.; Philipse, Albert P.

    1998-05-01

    The influence of charge on diffusion in porous media was studied for fluorescent colloidal silica spheres diffusing in a porous glass medium. The bicontinuous porous silica glasses were optically matched with an organic solvent mixture in which both glass and tracers are negatively charged. Using fluorescence recovery after photobleaching, the long-time self-diffusion coefficient DSL of the confined silica particles was monitored in situ as a function of the ionic strength and particle to pore size ratio. At high salt concentration DSL reaches a relatively high plateau value, which depends on the particle to pore size ratio. This plateau value is unexpectedly higher than the value found for uncharged silica spheres in these porous glasses, but still significantly smaller than the free particle bulk diffusion coefficient of the silica spheres. At low salt concentration DSL reduces markedly, up to the point where colloids are nearly immobilized. This peculiar retardation probably originates from potential traps and barriers at pore intersections due to deviations from cylinder symmetry in the double layer interactions between tracers and pore walls. This indicates that diffusion of charged particles in tortuous porous media may be very different from transport in long capillaries without such intersections.

  17. Ionic Diffusion and Kinetic Homogeneous Chemical Reactions in the Pore Solution of Porous Materials with Moisture Transport

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2009-01-01

    Results from a systematic continuum mixture theory will be used to establish the governing equations for ionic diffusion and chemical reactions in the pore solution of a porous material subjected to moisture transport. The theory in use is the hybrid mixture theory (HMT), which in its general form......’s law of diffusion and the generalized Darcy’s law will be used together with derived constitutive equations for chemical reactions within phases. The mass balance equations for the constituents and the phases together with the constitutive equations gives the coupled set of non-linear differential...... general description of chemical reactions among constituents is described. The Petrov – Galerkin approach are used in favour of the standard Galerkin weighting in order to improve the solution when the convective part of the problem is dominant. A modified type of Newton – Raphson scheme is derived...

  18. A nonlinear equation for ionic diffusion in a strong binary electrolyte

    Science.gov (United States)

    Ghosal, Sandip; Chen, Zhen

    2010-01-01

    The problem of the one-dimensional electro-diffusion of ions in a strong binary electrolyte is considered. The mathematical description, known as the Poisson–Nernst–Planck (PNP) system, consists of a diffusion equation for each species augmented by transport owing to a self-consistent electrostatic field determined by the Poisson equation. This description is also relevant to other important problems in physics, such as electron and hole diffusion across semiconductor junctions and the diffusion of ions in plasmas. If concentrations do not vary appreciably over distances of the order of the Debye length, the Poisson equation can be replaced by the condition of local charge neutrality first introduced by Planck. It can then be shown that both species diffuse at the same rate with a common diffusivity that is intermediate between that of the slow and fast species (ambipolar diffusion). Here, we derive a more general theory by exploiting the ratio of the Debye length to a characteristic length scale as a small asymptotic parameter. It is shown that the concentration of either species may be described by a nonlinear partial differential equation that provides a better approximation than the classical linear equation for ambipolar diffusion, but reduces to it in the appropriate limit. PMID:21818176

  19. Determination of the diffusion coefficient of ionic species in Boom Clay by electromigration. First evaluation

    International Nuclear Information System (INIS)

    Maes, N.; Moors, H.; De Canniere, P.; Aertsens, M.; Put, M.

    1997-03-01

    Classical diffusion experiments for strongly retarded radionuclides take a very long time. The migration can be accelerated considerably by applying an electrical field across a saturated porous medium (electromigration). Under the influence of the electric field, the ions will attain a constant velocity which is related to the diffusion coefficient by the law of Einstein (V=zeED/KT). The displacement of the concentration profile is a direct measure for the diffusion coefficient. A description of the problems of pH-disturbances, electro-osmosis and dispersion is given and an the feasibility of the electromigration method is evaluated

  20. Diffusion, Coulombic interactions and multicomponent ionic transport of charged species in saturated porous media

    DEFF Research Database (Denmark)

    Rolle, Massimo; Muniruzzaman, Muhammad

    water are cross-coupled due to the effects of Coulombic interactions. Such effects are illustrated in flow-through experiments in saturated porous media. Simple strong electrolytes (i.e., salts and strong acid solutions) were selected as tracers and their transport was studied under different advection......-dominated conditions in homogeneous and heterogeneous porous media [2-3]. The model-based interpretation of the experimental results is challenging since it requires a multicomponent ionic formulation with an accurate description of local hydrodynamic dispersion and explicitly accounting for the cross-coupling...

  1. Investigation of radiation-enhanced diffusions of non valency impurities in ionic crystals

    International Nuclear Information System (INIS)

    Surzhikov, A.P.; Pritulov, A.M.; Gyngazov, S.A.; Chernyavskij, A.V.

    1999-01-01

    Investigations of hetero valency ions Al +3 and Mg +2 diffusion in potassium bromide crystals, under the intensive electron radiation, were conducted. The electron accelerator ELV-6 generating a continuous electron beam of 1.4 MeV in power was used for the investigations. To discover the radiation effects, there was a comparison of outcomes of the heating under the same temperature and annealing duration values. The mass-spectrometer MS-7021M was used to measure the diffusion profiles. The experimental outcomes analysis was carried out by approximation of the experimental concentration profiles, using a relevant solution of Fick's equation. The numerical values of the diffusion factors for the set annealing temperatures were determined according to the approximation outcomes. The investigations were financed by the Russian Fundamental Research Fund

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

    Science.gov (United States)

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

    2015-12-03

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

  3. A Study of diffusion and grain boundaries in ionic compounds by the molecular dynamic method

    International Nuclear Information System (INIS)

    Karakasidis, Theodoros

    1995-01-01

    In the first part, we present a model of variable cationic charges based on a rigid ion potential. In order to implement the model we performed static and dynamic simulations in calcium fluoride. The structural properties do not depend on the way the model is adjusted but the anion diffusion and the high frequency dielectric constant do. These results allowed to specify the criteria to adjust the variable charge model. As indicated by the behaviour of optical phonons this model introduced a supplementary polarisation mechanism to the rigid ion model. In the second part of this work, we studied the structural and diffusional behaviour of a high angle tilt grain boundary in NiO by molecular dynamics, using a usual rigid ion model. We examined structures with and without point defects between 0 K and 2500 K. The structure without defects presents always the lowest potential energy. In the others structures the defects can cluster and sometimes cause local changes in the boundary. Computer simulated images of high resolution electron microscopy, produced using these structures, present a similarity with the experimental ones. We calculated in the same boundary the diffusion coefficient of a doubly charged nickel vacancy between 2250 K and 2650 K. The atomic trajectories reveal the existence of preferential migration paths for the vacancy. The grain boundary diffusion is slightly anisotropic which is in agreement with an extrapolation of experimental results. A similar study in the volume reveals a migration energy higher than in the grain boundary. The calculated quantities allow for an estimation of the nickel diffusion acceleration due to the boundary. This acceleration is significant, but lower than the one measured by certain authors in polycrystalline, NiO; other authors studying bicrystals have not observed any acceleration. (author) [fr

  4. Formation of calcium phosphates by vapour diffusion in highly concentrated ionic micro-droplets

    Energy Technology Data Exchange (ETDEWEB)

    Iafisco, M. [Alma Mater Studiorum Universita di Bologna, Dipartimento di Chimica ' ' G. Ciamician' ' , Via Selmi 2, 40126 Bologna (Italy); Universita del Piemonte Orientale, Dipartimento di Scienze Mediche, Via Solaroli 4, 28100 Novara (Italy); Delgado-Lopez, J.M.; Gomez-Morales, J.; Hernandez-Hernandez, M.A.; Rodriguez-Ruiz, I. [Laboratorio de Estudios Cristalograficos, IACT CSIC-UGR, Edificio Lopez Neyra, Avenida del Conocimiento, s/n 18100 Armilla (Spain); Roveri, N. [Alma Mater Studiorum Universita di Bologna, Dipartimento di Chimica ' ' G. Ciamician' ' , Via Selmi 2, 40126 Bologna (Italy)

    2011-08-15

    In this work we have used the sitting drop vapour diffusion technique, employing the ''crystallization mushroom '' to analyze the evolution of calcium phosphate crystallization in micro-droplets containing high initial concentrations of Ca{sup 2+} and HPO{sub 4}{sup 2-}. The decomposition of NH{sub 4}HCO{sub 3} solution produces vapours of NH{sub 3} and CO{sub 2} which diffuse through the droplets containing an aqueous solution of Ca(CH{sub 3}COO){sub 2} and (NH{sub 4}){sub 2}HPO{sub 4}. The result is the increase of pH by means of the diffusion of NH{sub 3} gas and the doping of the calcium phosphate with CO{sub 3}{sup 2-} ions by means of the diffusion of CO{sub 2} gas. The pH of the crystallization process is monitored and the precipitates at different times are characterized by XRD, FTIR, TGA, SEM and TEM techniques. The slow increase of pH and the high concentration of Ca{sup 2+} and HPO{sub 4}{sup 2-} in the droplets induce the crystallization of three calcium phosphate phases: dicalcium phosphate dihydrate (DCPD, brushite), octacalcium phosphate (OCP) and carbonate-hydroxyapatite (HA). The amount of HA nanocrystals with needle-like morphology and dimensions of about 100 nm, closely resembling the inorganic phase of bones, gradually increases, with the precipitation time up to 7 days, whereas the amount of DCPD, growing along the b axis, increases up to 3 days. Then, DCDP crystals start to hydrolyze yielding OCP nanoribbons and HA nanocrystals. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. Poisson-Nernst-Planck Equations for Simulating Biomolecular Diffusion-Reaction Processes II: Size Effects on Ionic Distributions and Diffusion-Reaction Rates

    Science.gov (United States)

    Lu, Benzhuo; Zhou, Y.C.

    2011-01-01

    The effects of finite particle size on electrostatics, density profiles, and diffusion have been a long existing topic in the study of ionic solution. The previous size-modified Poisson-Boltzmann and Poisson-Nernst-Planck models are revisited in this article. In contrast to many previous works that can only treat particle species with a single uniform size or two sizes, we generalize the Borukhov model to obtain a size-modified Poisson-Nernst-Planck (SMPNP) model that is able to treat nonuniform particle sizes. The numerical tractability of the model is demonstrated as well. The main contributions of this study are as follows. 1), We show that an (arbitrarily) size-modified PB model is indeed implied by the SMPNP equations under certain boundary/interface conditions, and can be reproduced through numerical solutions of the SMPNP. 2), The size effects in the SMPNP effectively reduce the densities of highly concentrated counterions around the biomolecule. 3), The SMPNP is applied to the diffusion-reaction process for the first time, to our knowledge. In the case of low substrate density near the enzyme reactive site, it is observed that the rate coefficients predicted by SMPNP model are considerably larger than those by the PNP model, suggesting both ions and substrates are subject to finite size effects. 4), An accurate finite element method and a convergent Gummel iteration are developed for the numerical solution of the completely coupled nonlinear system of SMPNP equations. PMID:21575582

  6. Real space mapping of ionic diffusion and electrochemical activity in energy storage and conversion materials

    Science.gov (United States)

    Kalinin, Sergei V; Balke, Nina; Kumar, Amit; Dudney, Nancy J; Jesse, Stephen

    2014-05-06

    A method and system for probing mobile ion diffusivity and electrochemical reactivity on a nanometer length scale of a free electrochemically active surface includes a control module that biases the surface of the material. An electrical excitation signal is applied to the material and induces the movement of mobile ions. An SPM probe in contact with the surface of the material detects the displacement of mobile ions at the surface of the material. A detector measures an electromechanical strain response at the surface of the material based on the movement and reactions of the mobile ions. The use of an SPM tip to detect local deformations allows highly reproducible measurements in an ambient environment without visible changes in surface structure. The measurements illustrate effective spatial resolution comparable with defect spacing and well below characteristic grain sizes of the material.

  7. Diffusion Control in the in Situ Synthesis of Iconic Metal-Organic Frameworks within an Ionic Polymer Matrix.

    Science.gov (United States)

    Lim, Jungho; Lee, Eun Ji; Choi, Jae Sun; Jeong, Nak Cheon

    2018-01-31

    Ionic polymers that possess ion-exchangeable sites have been shown to be a greatly useful platform to fabricate mixed matrices (MMs) where metal-organic frameworks (MOFs) can be in situ synthesized, although the in situ synthesis of MOF has been rarely studied. In this study, alginate (ALG), an anionic green polymer that possesses metal-ion-exchangeable sites, is employed as a platform of MMs for the in situ synthesis of iconic MOFs, HKUST-1, and MOF-74(Zn). We demonstrate for the first time that the sequential order of supplying MOF ingredients (metal ion and deprotonated ligand) into the alginate matrix leads to substantially different results because of a difference in the diffusion of the MOF components. For the examples examined, whereas the infusion of BTC 3- ligand into Cu 2+ -exchanged ALG engendered the eggshell-shaped HKUST-1 layers on the surface of MM spheres, the infusion of Cu 2+ ions into BTC 3- -included alginate engendered the high dispersivity and junction contact of HKUST-1 crystals in the alginate matrix. This fundamental property has been exploited to fabricate a flexible MOF-containing mixed matrix membrane by coincorporating poly(vinyl alcohol). Using two molecular dyes, namely, methylene blue and rhodamine 6G, further, we show that this in situ strategy is suitable for fabricating an MOF-MM that exhibits size-selective molecular uptake.

  8. Diffusion of organic colloids in compacted bentonite. The influence of ionic strength on molecular size and transport capacity of the colloids

    International Nuclear Information System (INIS)

    Wold, S.; Eriksen, Trygve E.

    2000-09-01

    Diffusion of radionuclides in compacted bentonite can be affected by inorganic and organic colloids if the radionuclides form complexes with the colloids. Formation and mobility of the colloid-radionuclide complexes will be governed by the properties of the colloids as well as the competition between complexation and sorption of the radionuclides on bentonite. This report presents the results of experiments with organic colloids humic acid (HA) and lignosulfonate (LS). The aim of the experiments has been to describe the HA and LS properties: size distribution, acidity, sorption on bentonite, diffusivity in compacted bentonite, complexation with strontium, and diffusion of strontium in bentonite in the presence of HA. This study indicates that the diffusion of cationic radionuclides like Sr 2+ is not affected by the presence of HA in high ionic strength solution. In 0.1 M NaClO 4 solution, HA is most probably not available for complexation due to coiling and shielding of the negative sites

  9. Engineering Mixed Ionic Electronic Conduction in La 0.8 Sr 0.2 MnO 3+ δ Nanostructures through Fast Grain Boundary Oxygen Diffusivity

    KAUST Repository

    Saranya, Aruppukottai M.

    2015-04-09

    © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Nanoionics has become an increasingly promising field for the future development of advanced energy conversion and storage devices, such as batteries, fuel cells, and supercapacitors. Particularly, nanostructured materials offer unique properties or combinations of properties as electrodes and electrolytes in a range of energy devices. However, the enhancement of the mass transport properties at the nanoscale has often been found to be difficult to implement in nanostructures. Here, an artificial mixed ionic electronic conducting oxide is fabricated by grain boundary (GB) engineering thin films of La0.8Sr0.2MnO3+δ. This electronic conductor is converted into a good mixed ionic electronic conductor by synthesizing a nanostructure with high density of vertically aligned GBs with high concentration of strain-induced defects. Since this type of GBs present a remarkable enhancement of their oxide-ion mass transport properties (of up to six orders of magnitude at 773 K), it is possible to tailor the electrical nature of the whole material by nanoengineering, especially at low temperatures. The presented results lead to fundamental insights into oxygen diffusion along GBs and to the application of these engineered nanomaterials in new advanced solid state ionics devices such are micro-solid oxide fuel cells or resistive switching memories. An electronic conductor such as La0.8Sr0.2MnO3+δ is converted into a good mixed ionic electronic conductor by synthesizing a nanostructure with excellent electronic and oxygen mass transport properties. Oxygen diffusion highways are created by promoting a high concentration of strain-induced defects in the grain boundary region. This novel strategy opens the way for synthesizing new families of artificial mixed ionic-electronic conductors by design.

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

    Science.gov (United States)

    Arita, Chikashi; Mallick, Kirone

    2013-03-01

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

  11. Electrochemical analyses of diffusion behaviors and nucleation mechanisms for neodymium complexes in [DEME][TFSA] ionic liquid

    International Nuclear Information System (INIS)

    MATSUMIYA, Masahiko; ISHII, Mai; KAZAMA, Ryo; KAWAKAMI, Satoshi

    2014-01-01

    Highlights: • The cathodic reaction; Nd(III) + 3e − → Nd(0) was observed at −3.30 V in [DEME][TFSA]. • The diffusion coefficient of Nd(III) in [DEME][TFSA] was evaluated from semi-integral analysis. • The nucleation mechanism of Nd nuclei was altered from instantaneous to progressive nucleation. • The number density of Nd nuclei was increased as the overpotential was increased. • The electrodeposits from [DEME][TFSA] were identified Nd metal and oxide mixtures by XPS. - ABSTRACT: The electrochemical and nucleation behavior of Nd(III) in the ammonium-based ionic liquid (IL), N,N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium bis(trifluoromethyl-sulfonyl) amide, [DEME] [TFSA], were investigated in this study. The cathodic reaction of Nd(III) [Nd(III) + 3e − → Nd(0)] was observed at −3.30 V vs. Ag/Ag(I) using cyclic voltammetry at 353 K. The diffusion coefficient of Nd(III) was estimated to be 1.35 ± 0.10 × 10 −13 m 2 s −1 at 353 K using semi-integral and semi-differential analyses. The initial process of Nd electrodeposition was also evaluated by chronoamperometry, indicating that the initial nucleation and growth of Nd on the Pt electrode occurred via instantaneous nucleation at −3.40 V. As the applied potential became more negative, the mechanism changed from instantaneous to progressive nucleation. The number density of Nd nuclei in the initial stage of nucleation decreased as the overpotential increased. Furthermore, the electrodeposition of Nd was carried out under the conditions of −3.40 V and −3.60 V at 353 K. SEM observations of the electrodeposits were consistent with the series of results obtained by chronoamperometry. The electrodeposits consisted mainly of Nd metal and oxide mixtures, whereas bonding with the light elements (C, F, and S) of the IL was suppressed, as demonstrated by EDX and XPS. The results suggested that sufficient dehydration and control of the water content of the electrolyte are important factors

  12. 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

  13. 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.

  14. 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.

  15. Ionic-to-Electronic Conductivity Crossover in CdTe-AgI-As2Te3 Glasses: An 110mAg Tracer Diffusion Study.

    Science.gov (United States)

    Kassem, M; Alekseev, I; Bokova, M; Le Coq, D; Bychkov, E

    2018-04-12

    Conductivity isotherms of (CdTe) x (AgI) 0.5- x/2 (As 2 Te 3 ) 0.5- x/2 glasses (0.0 ≤ x ≤ 0.15) reveal a nonmonotonic behavior with increasing CdTe content reminiscent of mixed cation effect in oxide and chalcogenide glasses. Nevertheless, the apparent similarity appears to be partly incorrect. Using 110m Ag tracer diffusion measurements, we show that semiconducting CdTe additions produce a dual effect: (i) decreasing the Ag + ion transport by a factor of ≈200 with a simultaneous increase of the diffusion activation energy and (ii) increasing the electronic conductivity by 1.5 orders of magnitude. Consequently, the conductivity minimum at x = 0.05 reflects an ionic-to-electronic transport crossover; the silver-ion transport number decreases by 3 orders of magnitude with increasing x.

  16. Diffusion

    International Nuclear Information System (INIS)

    Kubaschewski, O.

    1983-01-01

    The diffusion rate values of titanium, its compounds and alloys are summarized and tabulated. The individual chemical diffusion coefficients and self-diffusion coefficients of certain isotopes are given. Experimental methods are listed which were used for the determination of diffusion coefficients. Some values have been taken over from other studies. Also given are graphs showing the temperature dependences of diffusion and changes in the diffusion coefficient with concentration changes

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Anodic oxidation, electro-Fenton and photoelectro-Fenton degradations of pyridinium- and imidazolium-based ionic liquids in waters using a BDD/air-diffusion cell

    International Nuclear Information System (INIS)

    Garcia-Segura, Sergi; Lima, Álvaro Silva; Cavalcanti, Eliane Bezerra; Brillas, Enric

    2016-01-01

    Highlights: • Treatment of 1-butyl-4-methylpyridinium chloride and 1-ethyl-3-methylimidazolium chloride. • Almost total mineralization of both compounds by AO-H_2O_2, EF and PEF at high current density. • Release of NH_4"+ and NO_3"− in different proportion depending on the ionic liquid. • Large decay of initial Cl"− with main formation of ClO_3"− and, in lesser extent, of ClO_4"−. • Detection of primary heteroaromatic products and carboxylic acids generated. - Abstract: The degradation of two representative ionic liquids, 1-butyl-4-methylpyridinium chloride and 1-ethyl-3-methylimidazolium chloride, has been studied in 100 cm"3 of aqueous sulfate medium of pH 3.0 by electrochemical advanced oxidation processes (EAOPs) like anodic oxidation with electrogenerated H_2O_2 (AO-H_2O_2), electro-Fenton (EF) and photoelectro-Fenton (PEF). The electrolytic cell contained a boron-doped diamond (BDD) anode and an air diffusion cathode. The main oxidants were hydroxyl radicals formed at the anode surface from water discharge and in the bulk from Fenton’s reaction between generated H_2O_2 and added Fe"2"+. The solutions of both compounds underwent an almost total mineralization with 97% and 94% of dissolved organic abatement by the most powerful PEF at high current density, being similar and slightly lower for AO-H_2O_2 and EF, respectively. At low current density, the pyridinium-based ionic liquid showed similar mineralization rate by AO-H_2O_2 and PEF, whereas the imidazolium-based ionic liquid was more rapidly degraded in the sequence: AO-H_2O_2 < EF < PEF, where the positive effect of UVA irradiation in PEF was more apparent. The current efficiency decreased gradually with increasing current density in all EAOPs and its value was always superior for the latter compound. The NO_3"− and NH_4"+ concentrations produced in each process were quantified by ion chromatography. This technique confirmed a drastic oxidation of Cl"− contained in the parent

  2. Universality of Viscosity Dependence of Translational Diffusion Coefficients of Carbon Monoxide, Diphenylacetylene, and Diphenylcyclopropenone in Ionic Liquids under Various Conditions.

    Science.gov (United States)

    Kimura, Y; Kida, Y; Matsushita, Y; Yasaka, Y; Ueno, M; Takahashi, K

    2015-06-25

    Translational diffusion coefficients of diphenylcyclopropenone (DPCP), diphenylacetylene (DPA), and carbon monoxide (CO) in 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([BMIm][NTf2]) and 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([EMIm][NTf2]) were determined by the transient grating (TG) spectroscopy under pressure from 0.1 to 200 MPa at 298 K and from 298 to 373 K under 0.1 MPa. Diffusion coefficients of these molecules at high temperatures in tributylmethylphosphonium bis(trifluoromethanesulfonyl)imide ([P4441][NTf2]), and tetraoctylphosphonium bis(trifluoromethanesulfonyl)imide ([P8888][NTf2]), and also in the mixtures of [BMIm][NTf2], N-methyl-N-propylpiperidinium bis(trifluoromethanesulfonyl)imide ([Pp13][NTf2]), and trihexyltetradecylphosphonium bis(trifluoromethanesulfonyl)imide ([P66614][NTf2]) with ethanol or chloroform have been determined. Diffusion coefficients except in ILs of phosphonium cations were well scaled by the power law of T/η, i.e., (T/η)(P), where T and η are the absolute temperature and the viscosity, irrespective of the solvent species, pressure and temperature, and the compositions of mixtures. The values of the exponent P were smaller for the smaller size of the molecules. On the other hand, the diffusion coefficients in ILs of phosphonium cations with longer alkyl chains were larger than the values expected from the correlation obtained by other ILs and conventional liquids. The deviation becomes larger with increasing the number of carbon atoms of alkyl-chain of cation, and with decreasing the molecular size of diffusing molecules. The molecular size dependence of the diffusion coefficient was correlated by the ratio of the volume of the solute to that of the solvent as demonstrated by the preceding work (Kaintz et al., J. Phys. Chem. B 2013 , 117 , 11697 ). Diffusion coefficients have been well correlated with the power laws of both T/η and the relative volume of the solute to the solvent.

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

    Czech Academy of Sciences Publication Activity Database

    Dryahina, Kseniya; Španěl, Patrik

    2005-01-01

    Roč. 244, 2-3 (2005), s. 148-154 ISSN 1387-3806 R&D Projects: GA ČR GA202/03/0827; GA AV ČR KSK4040110 Institutional research plan: CEZ:AV0Z40400503 Keywords : mobility * diffusion * SIFT-MS * ion geometry * interaction potential Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.090, year: 2005

  4. Diffusion, Ion Pairing and Aggregation in 1-Ethyl-3-Methylimidazolium-Based Ionic Liquids Studied by 1 H and 19 F PFG NMR: Effect of Temperature, Anion and Glucose Dissolution.

    Science.gov (United States)

    D'Agostino, Carmine; Mantle, Mick D; Mullan, Claire L; Hardacre, Christopher; Gladden, Lynn F

    2018-01-31

    In this work, using 1 H and 19 F PFG NMR, we probe the effect of temperature, ion size/type and glucose dissolution on the rate of transport in 1-ethyl-3-methylimidazolium ([EMIM] + )-based ionic liquids by measuring self-diffusion coefficients. Using such data, we are able to establish the degree of ion pairing and quantify the extent of ionic aggregation during diffusion. For the neat 1-ethyl-3-methylimidazolium acetate ([EMIM][OAc]) a strong degree of ion pairing is observed. The substitution of the [OAc] - anion with the bis{(trifluoromethyl)sulfonyl}imide ([TFSI] - ) anion reduces the pairing between the ions, which is attributed to a lower electric charge density on the [TFSI] - anion, hence a weaker electric interaction with the [EMIM] + cation. The effect of glucose, important for applications of ionic liquids as extracting media, on the strongly paired [EMIM][OAc] sample was also investigated and it is observed that the carbohydrate decreases the degree of ion pairing, which is attributed to the ability of glucose to disrupt inter-ionic interactions by forming hydrogen bonding, particularly with the [OAc] - anion. Calculations of aggregation number from diffusion data show that the [OAc] - anion diffuses as a part of larger aggregates compared to the [EMIM] + cation. The results and analysis presented here show the usefulness of PFG NMR in studies of ionic liquids, giving new insights into ion pairing and aggregation and the factors affecting these parameters. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. 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...

  6. 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.

  7. Engineering Mixed Ionic Electronic Conduction in La 0.8 Sr 0.2 MnO 3+ δ Nanostructures through Fast Grain Boundary Oxygen Diffusivity

    KAUST Repository

    Saranya, Aruppukottai M.; Pla, Dolors; Morata, Alex; Cavallaro, Andrea; Canales-Vá zquez, Jesú s; Kilner, John A.; Burriel, Mó nica; Tarancó n, Albert

    2015-01-01

    to implement in nanostructures. Here, an artificial mixed ionic electronic conducting oxide is fabricated by grain boundary (GB) engineering thin films of La0.8Sr0.2MnO3+δ. This electronic conductor is converted into a good mixed ionic electronic conductor

  8. 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

  9. Effect of alkyl chain length on the rotational diffusion of nonpolar and ionic solutes in 1-alkyl-3-methylimidazolium-bis(trifluoromethylsulfonyl)imides.

    Science.gov (United States)

    Gangamallaiah, V; Dutt, G B

    2013-10-10

    Rotational diffusion of a nonpolar solute 9-phenylanthracene (9-PA) and a cationic solute rhodamine 110 (R110) has been examined in a series of 1-alkyl-3-methylimidazolium (alkyl = octyl, decyl, dodecyl, tetradecyl, hexadecyl, and octadecyl) bis(trifluoromethylsulfonyl)imides to understand the influence of alkyl chain length on solute rotation. In this study, reorientation times (τr) have been measured as a function of viscosity (η) by varying the temperature (T) of the solvents. These results have been analyzed using the Stokes-Einstein-Debye (SED) hydrodynamic theory along with the ones obtained for the same solutes in 1-alkyl-3-methylimidazolium (alkyl = methyl, ethyl, propyl, butyl, and hexyl) bis(trifluoromethylsulfonyl)imides (Gangamallaiah and Dutt, J. Phys. Chem. B 2012, 116, 12819-12825). It has been noticed that the data for 9-PA and R110 follows the relation τr = A(η/T)(n) with A being the ratio of hydrodynamic volume of the solute to the Boltzmann constant and n = 1 as envisaged by the SED theory. However, upon increasing the alkyl chain length from methyl to octadecyl significant deviations from the SED theory have been observed especially from the octyl derivative onward. From methyl to octadecyl derivatives, the value of A decreases by a factor of 3 for both the solutes and n by a factor of 1.4 and 1.6 for 9-PA and R110, respectively. These observations have been rationalized by taking into consideration the organized structure of the ionic liquids, whose influence appears to be pronounced when the number of carbon atoms in the alkyl chain attached to the imidazolium cation exceeds eight.

  10. 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...

  11. 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.

  12. Part-II: Exchange current density and ionic diffusivity studies on the ordered and disordered spinel LiNi0.5Mn1.5O4 cathode

    Science.gov (United States)

    Amin, Ruhul; Belharouak, Ilias

    2017-04-01

    Additive-free pellets of Li1-xNi0.5Mn1.5O4 have been prepared for the purpose of performing ionic diffusivity and exchange current density studies. Here we report on the characterization of interfacial charge transfer kinetics and ionic diffusivity of ordered (P4332) and disordered (Fd 3 bar m) Li1-xNi0.5Mn1.5O4 as a function of lithium content at ambient temperature. The exchange current density at the electrode/electrolyte interface is found to be continuously increased with increasing the degree of delithiation for ordered phase (∼0.21-6.5 mA/cm2) at (x = 0.01-0.60), in contrast the disordered phase exhibits gradually decrease of exchange current density in the initial delithiation at the 4 V plateau regime (x = 0.01-0.04) and again monotonously increases (0.65-6.8 mA/cm2) with further delithiation at (x = 0.04-0.60). The ionic diffusivity of ordered and disordered phase is found to be ∼5 × 10-10cm2s-1 and ∼10-9cm2s-1, respectively, and does not vary much with the degree of delithiation. From the obtained results it appears that the chemical diffusivity during electrochemical use is limited by lithium transport, but is fast enough over the entire state-of-charge range to allow charge/discharge of micron-scale particles at practical C-rates.

  13. 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

  14. 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...

  15. 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...

  16. 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...

  17. 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.

  18. 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.

  19. 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...

  20. 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.

  1. Rotational diffusion of nonpolar and ionic solutes in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imides: is solute rotation always influenced by the length of the alkyl chain on the imidazolium cation?

    Science.gov (United States)

    Gangamallaiah, V; Dutt, G B

    2012-10-25

    In an attempt to find out whether the length of the alkyl chain on the imidazolium cation has a bearing on solute rotation, temperature-dependent fluorescence anisotropies of three structurally similar solutes have been measured in a series of 1-alkyl-3-methylimidazolium (alkyl = methyl, ethyl, propyl, butyl, and hexyl) bis(trifluoromethylsulfonyl)imides. Solute-solvent coupling constants obtained from the experimentally measured reorientation times with the aid of Stokes-Einstein-Debye hydrodynamic theory indicate that there is no influence of the length of the alkyl chain on the rotation of nonpolar, anionic, and cationic solutes 9-phenylanthracene (9-PA), fluorescein (FL), and rhodamine 110 (R110), respectively. It has also been noticed that the rotational diffusion of 9-PA is closer to the predictions of slip hydrodynamics, whereas the rotation of negatively charged FL and positively charged R110 is almost identical and follows stick hydrodynamics in these ionic liquids. Despite having similar shape and size, ionic solutes rotate slower by a factor of 3-4 compared to the nonpolar solute. Interplay of specific and electrostatic interactions between FL and the imidazolium cation of the ionic liquids, and between R110 and the bis(trifluoromethylsulfonyl)imide anion, appear to be responsible for the observed behavior. These results are an indication that the length of the alkyl chain on the imidazolium cation does not alter their physical properties in a manner that has an effect on solute rotation.

  2. Solubility and diffusivity of CO2 in the ionic liquid 1-butyl-3-methylimidazolium tricyanomethanide within a large pressure range (0.01 MPa to 10 MPa)

    NARCIS (Netherlands)

    Zubeir, L.F.; Romanos, G.E.; Weggemans, W.M.A.; Iliev, B.; Schubert, T.J.S.; Kroon, M.C.

    2015-01-01

    Ionic liquids (ILs) are promising solvents for carbon capture because of their high sorption capacity and low regeneration energy compared to conventional amine-based solvents. Previously, tetracyanoborate-based ILs have shown enhanced carbon dioxide (CO2) absorption capacity and absorption kinetics

  3. 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.

  4. 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.

  5. Effect of cation structure on the oxygen solubility and diffusivity in a range of bis{(trifluoromethyl)sulfonyl}imide anion based ionic liquids for lithium-air battery electrolytes.

    Science.gov (United States)

    Neale, Alex R; Li, Peilin; Jacquemin, Johan; Goodrich, Peter; Ball, Sarah C; Compton, Richard G; Hardacre, Christopher

    2016-04-28

    This paper reports on the solubility and diffusivity of dissolved oxygen in a series of ionic liquids (ILs) based on the bis{(trifluoromethyl)sulfonyl}imide anion with a range of related alkyl and ether functionalised cyclic alkylammonium cations. Cyclic voltammetry has been used to observe the reduction of oxygen in ILs at a microdisk electrode and chronoamperometric measurements have then been applied to simultaneously determine both the concentration and the diffusion coefficient of oxygen in different ILs. The viscosity of the ILs and the calculated molar volume and free volume are also reported. It is found that, within this class of ILs, the oxygen diffusivity generally increases with decreasing viscosity of the neat IL. An inverse relationship between oxygen solubility and IL free volume is reported for the two IL families implying that oxygen is not simply occupying the available empty space. In addition, it is reported that the introduction of an ether-group into the IL cation structure promotes the diffusivity of dissolved oxygen but reduces the solubility of the gas.

  6. 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.

  7. 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...

  8. 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...

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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...

  15. 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)

  16. 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

  17. 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.

  18. 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...

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

    DEFF Research Database (Denmark)

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

    2002-01-01

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

  20. 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

  1. 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)

  2. 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.

  3. 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.

  4. A study of diffusion and grain boundaries in ionic compounds by the molecular dynamic method; Etude par dynamique moleculaire de la diffusion et des joints de grains dans les composes ioniques

    Energy Technology Data Exchange (ETDEWEB)

    Karakasidis, T

    1995-11-13

    In the first part, we present a model of variable cationic charges based on a rigid ion potential. In order to implement the model we performed static and dynamic simulations in calcium fluoride. The structural properties do not depend on the way the model is adjusted but the anion diffusion and the high frequency dielectric constant do. These results allowed to specify the criteria to adjust the variable charge model. As indicated by the behaviour of optical phonons this model introduced a supplementary polarisation mechanism to the rigid ion model. In the second part of this work, we studied the structural and diffusional behaviour of a high angle tilt grain boundary in NiO by molecular dynamics, using a usual rigid ion model. We examined structures with and without point defects between 0 K and 2500 K. The structure without defects presents always the lowest potential energy. In the others structures the defects can cluster and sometimes cause local changes in the boundary. Computer simulated images of high resolution electron microscopy, produced using these structures, present a similarity with the experimental ones. We calculated in the same boundary the diffusion coefficient of a doubly charged nickel vacancy between 2250 k and 2650 K. The atomic trajectories reveal the existence of preferential migration paths for the vacancy. The grain boundary diffusion is slightly anisotropic which is in agreement with an extrapolation of experimental results. A similar study in the volume reveals a migration energy higher than in the grain boundary. The calculated quantities allow for an estimation of the nickel diffusion acceleration due to the boundary. This acceleration is significant, but lower than the one measured by certain authors in polycrystalline, NiO; other authors studying bicrystals have not observed any certain authors in polycrystalline, NiO; other authors studying bicrystals have not observed any acceleration. (author) 118 refs.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Near-wall molecular ordering of dilute ionic liquids

    NARCIS (Netherlands)

    Jitvisate, Monchai; Seddon, James Richard Thorley

    2017-01-01

    The interfacial behavior of ionic liquids promises tunable lubrication as well as playing an integral role in ion diffusion for electron transfer. Diluting the ionic liquids optimizes bulk parameters, such as electric conductivity, and one would expect dilution to disrupt the near-wall molecular

  19. 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

  20. 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

  1. 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.

  2. 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.

  3. Kinetic theory and simulation of multi-species plasmas in tokamaks excited with ICRF microwaves

    International Nuclear Information System (INIS)

    Kerbel, G.D.; McCoy, M.G.

    1984-01-01

    This paper presents a description of a bounce-averaged Fokker-Planck quasilinear model for the kinetic description of tokamak plasmas. The non-linear collision and quasilinear resonant diffusion operators are represented in a form conducive to numerical solution with specific attention to the treatment of the boundary layer separating trapped and passing orbit regions of velocity space. The numerical techniques employed are detailed in so far as they constitute significant departure from those used in the conventional uniform magnetic field case. Examples are given to illustrate the combined effects of collisional and resonant diffusion

  4. 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.

  5. 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.

  6. 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

  7. Organosilica Membrane with Ionic Liquid Properties for Separation of Toluene/H₂ Mixture.

    Science.gov (United States)

    Hirota, Yuichiro; Maeda, Yohei; Yamamoto, Yusuke; Miyamoto, Manabu; Nishiyama, Norikazu

    2017-08-03

    In this study, we present a new concept in chemically stabilized ionic liquid membranes: an ionic liquid organosilica (ILOS) membrane, which is an organosilica membrane with ionic liquid-like properties. A silylated ionic liquid was used as a precursor for synthesis. The permselectivity, permeation mechanism, and stability of the membrane in the H₂/toluene binary system were then compared with a supported ionic liquid membrane. The membrane showed a superior separation factor of toluene/H₂ (>17,000) in a binary mixture system based on a solution-diffusion mechanism with improved durability over the supported ionic liquid membrane.

  8. 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

  9. 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

  10. 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)

  11. 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....

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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).

  17. 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

  18. Canopy Dynamics in Nanoscale Ionic Materials

    KAUST Repository

    Jespersen, Michael L.

    2010-07-27

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

  19. Canopy Dynamics in Nanoscale Ionic Materials

    KAUST Repository

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

    2010-01-01

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

  20. 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

  1. 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.

  2. 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.

  3. Molecular simulations and experimental studies of solubility and diffusivity for pure and mixed gases of H2, CO2, and Ar absorbed in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]).

    Science.gov (United States)

    Shi, Wei; Sorescu, Dan C; Luebke, David R; Keller, Murphy J; Wickramanayake, Shan

    2010-05-20

    Classical molecular dynamics and Monte Carlo simulations are used to calculate the self-diffusivity and solubility of pure and mixed CO(2), H(2), and Ar gases absorbed in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf(2)N]). Overall, the computed absorption isotherms, Henry's law constants, and partial molar enthalpies for pure H(2) agree well with the experimental data obtained by Maurer et al. [J. Chem. Eng. Data 2006, 51, 1364] and the experimental values determined in this work. However, the agreement is poor between the simulations and the experimental data by Noble et al. [Ind. Eng. Chem. Res. 2008, 47, 3453] and Costa Gomes [J. Chem. Eng. Data 2007, 52, 472] at high temperatures. The computed H(2) permeability values are in good agreement with the experimental data at 313 K obtained by Luebke et al. [J. Membr. Sci. 2007, 298, 41; ibid, 2008, 322, 28], but about three times larger than the experimental value at 573 K from the same group. Our computed H(2) solubilities using different H(2) potential models have similar values and solute polarizations were found to have a negligible effect on the predicted gas solubilities for both the H(2) and Ar. The interaction between H(2) and the ionic liquid is weak, about three times smaller than between the ionic liquid and Ar and six times smaller than that of CO(2) with the ionic liquid, results that are consistent with a decreasing solubility from CO(2) to Ar and to H(2). The molar volume of the ionic liquid was found to be the determining factor for the H(2) solubility. For mixed H(2) and Ar gases, the solubilities for both solutes decrease compared to the respective pure gas solubilities. For mixed gases of CO(2) and H(2), the solubility selectivity of CO(2) over H(2) decreases from about 30 at 313 K to about 3 at 573 K. For the permeability, the simulated values for CO(2) in [hmim][Tf(2)N] are about 20-60% different than the experimental data by Luebke et al. [J. Membr

  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. High pressure studies of ionic conductivity in solids

    International Nuclear Information System (INIS)

    Samara, G.A.

    1979-01-01

    The pressure dependence of the ionic conductivity provides information about the volume relaxation associated with the formation of lattice defects as well as with the diffusive motion of these defects, and thereby helps elucidate the conduction process. Pressure results on a variety of crystals will be discussed with emphasis on recent results on crystals with large lattice polarizabilities and soft phonon modes. Pressure is shown to be an important--sometimes essential, variable in the study of ionic transport processes

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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...

  11. 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

  12. 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...

  13. Fullerol ionic fluids

    KAUST Repository

    Fernandes, Nikhil

    2010-01-01

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

  14. Sensitivities of ionic explosives

    Science.gov (United States)

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

    2017-03-01

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

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

    Science.gov (United States)

    Yadav, Anita; Pandey, Siddharth

    2017-12-07

    to be diffusion-controlled and to depend on the viscosity of the ionic liquid irrespective of the identity of the cation. The dependence of ionic liquid structure on cyclization dynamics to form intramolecular excimer is amply highlighted.

  16. [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.

  17. 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.

  18. 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

  19. A New Vogel-Like Law: Ionic Conductivity, Dielectric Relaxation and Viscosity Near the Glass Transition

    National Research Council Canada - National Science Library

    Bendler, John

    2001-01-01

    A model, based on defect diffusion, is developed that describes temperature and pressure dependence of dielectric relaxation, ionic conductivity and viscosity of glass-forming liquids near the glass...

  20. Ion diffusion in compacted bentonite

    Energy Technology Data Exchange (ETDEWEB)

    Lehikoinen, J. [VTT Chemical Technology, Espoo (Finland)

    1999-03-01

    In the study, a two-dimensional molecular-level diffusion model, based on a modified form of the Gouy-Chapman (GC) theory of the electrical double layers, for hydrated ionic species in compacted bentonite was developed. The modifications to the GC theory, which forms the very kernel of the diffusion model, stem from various non-conventional features: ionic hydration, dielectric saturation, finite ion-sizes and specific adsorption. The principal objectives of the study were met. With the aid of the consistent diffusion model, it is a relatively simple matter to explain the experimentally observed macroscopic exclusion for anions as well as the postulated, but greatly controversial, surface diffusion for cations. From purely theoretical grounds, it was possible to show that the apparent diffusivities of cations, anions and neutral molecules (i) do not exhibit order-or-magnitude differences, and (ii) are practically independent of the solution ionic strength used and, consequently, of the distribution coefficient, K{sub d}, unless they experience specific binding onto the substrate surface. It was also of interest to investigate the equilibrium anionic concentration distribution in the pore geometry of the GMM model as a function of the solution ionic strength, and to briefly speculate its consequences to diffusion. An explicit account of the filter-plate effect was taken by developing a computerised macroscopic diffusion model, which is based upon the very robust and efficient Laplace Transform Finite-Difference technique. Finally, the inherent limitations as well as the potential fields of applications of the models were addressed. (orig.) 45 refs.

  1. Ion diffusion in compacted bentonite

    International Nuclear Information System (INIS)

    Lehikoinen, J.

    1999-03-01

    In the study, a two-dimensional molecular-level diffusion model, based on a modified form of the Gouy-Chapman (GC) theory of the electrical double layers, for hydrated ionic species in compacted bentonite was developed. The modifications to the GC theory, which forms the very kernel of the diffusion model, stem from various non-conventional features: ionic hydration, dielectric saturation, finite ion-sizes and specific adsorption. The principal objectives of the study were met. With the aid of the consistent diffusion model, it is a relatively simple matter to explain the experimentally observed macroscopic exclusion for anions as well as the postulated, but greatly controversial, surface diffusion for cations. From purely theoretical grounds, it was possible to show that the apparent diffusivities of cations, anions and neutral molecules (i) do not exhibit order-or-magnitude differences, and (ii) are practically independent of the solution ionic strength used and, consequently, of the distribution coefficient, K d , unless they experience specific binding onto the substrate surface. It was also of interest to investigate the equilibrium anionic concentration distribution in the pore geometry of the GMM model as a function of the solution ionic strength, and to briefly speculate its consequences to diffusion. An explicit account of the filter-plate effect was taken by developing a computerised macroscopic diffusion model, which is based upon the very robust and efficient Laplace Transform Finite-Difference technique. Finally, the inherent limitations as well as the potential fields of applications of the models were addressed. (orig.)

  2. Diffusion in Solids Fundamentals, Methods, Materials, Diffusion-Controlled Processes

    CERN Document Server

    Mehrer, Helmut

    2007-01-01

    Diffusion is a vital topic in solid-state physics and chemistry, physical metallurgy and materials science. Diffusion processes are ubiquitous in solids at elevated temperatures. A thorough understanding of diffusion in materials is crucial for materials development and engineering. This book first gives an account of the central aspects of diffusion in solids, for which the necessary background is a course in solid state physics. It then provides easy access to important information about diffuson in metals, alloys, semiconductors, ion-conducting materials, glasses and nanomaterials. Several diffusion-controlled phenomena, including ionic conduction, grain-boundary and dislocation pipe diffusion, are considered as well. Graduate students in solid-state physics, physical metallurgy, materials science, physical and inorganic chemistry or geophysics will benefit from this book as will physicists, chemists, metallurgists, materials engineers in academic and industrial research laboratories.

  3. 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.

  4. 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

  5. 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).

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Electrochemical Model for Ionic Liquid Electrolytes in Lithium Batteries

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  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. 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...

  14. 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)

  15. 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)

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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...

  4. 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.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

    Highlights: • The two different common accessible ionic liquids are mixed in a simple and economic way. • In some compound ratios, the dynamic performance of nitrobenzene is superior to either of ionic liquids. • Modification and functionalization of ionic liquids in electrochemical field is feasible. • The mass transfer of diffusion of nitrobenzene in ionic liquids can be simulated with molecular dynamics. • Molecular dynamics explains the improvement of nitrobenzene in composite ionic liquids. - Abstract: The two different common accessible ionic liquids [BMim][BF 4 ] and [BMim][Tf 2 N] were mixed each other in a simple and economic way. In some compound ratios, the dynamic performance of nitrobenzene in electric reduction was superior to that of any single kind of ionic liquid has been appeared. The interaction and mass transfer of diffusion of nitrobenzene in composite ionic liquids with different volume ratios were studied with molecular dynamics (MD) simulation. The improvement of the electroreduction performance of nitrobenzene in composite ionic liquids was verified and was tried to explain. This provides a new idea for the modification and functionalization of ionic liquids in electrochemical field. The experimental results showed that kinematic viscosity and electroconductibility of different ionic liquid systems display a regular change. And the change law has been basically unchanged after adding water. The two different functional ionic liquids were complemented each other in a simple and economic way, which has compensated for the disadvantage of mono-component ionic liquids. At 25 °C, electroreduction property of V [BMim][BF4] :V [BMim][Tf2N] = 1:1 is the best in cyclic voltammetry experiments of nitrobenzene in different composite ionic liquids. Its electrochemical behavior is significantly affected by scan rate, temperature, concentration of nitrobenzene and concentration of water. The MD simulation results showed most of interaction

  6. A numerical scheme for a kinetic model for mixtures in the diffusive limit using the moment method

    OpenAIRE

    Bondesan , Andrea; Boudin , Laurent; Grec , Bérénice

    2018-01-01

    In this article, we consider a multi-species kinetic model which leads to the Maxwell-Stefan equations under a standard diffusive scaling (small Knudsen and Mach numbers). We propose a suitable numerical scheme which approximates both the solution of the kinetic model in rarefied regime and the one in the diffusion limit. We prove some a priori estimates (mass conservation and nonnegativity) and well-posedness of the discrete problem. We also present numerical examples where we observe the as...

  7. 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.

  8. 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.

  9. 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.

  10. Kinetics and mechanism of ionic intercalation/de-intercalation during the formation of α-cobalt hydroxide and its polymorphic transition to β-cobalt hydroxide: Reaction-diffusion framework

    KAUST Repository

    Rahbani, Janane; Khashab, Niveen M.; Patra, Digambara; Al-Ghoul, Mazen

    2012-01-01

    We study the kinetics and mechanism of intercalation and de-intercalation of small anions during the formation of crystalline α-Co(OH) 2 and its transformation to β-Co(OH) 2 within a reaction-diffusion framework. We therein use fluorescence spectroscopy with Rhodamine 6G (Rh6G) as a probe as well as other spectroscopic and imaging techniques. The method is based on the reaction and diffusion of hydroxide ions into a gel matrix containing the Co(ii) ions, the conjugate anions to be intercalated and Rh6G. The advantage of this simple method is that it allows us to separate throughout space the various stages during the formation of α-Co(OH) 2 and its transformation to β-Co(OH) 2, thus enabling fluorescence measurements of the those stages by simply focusing on different areas of the tube. It also permits us to extract with ease the solids for characterization and image analysis. The macroscopic evolution of the system, which consists of a leading blue front designating the formation of α-Co(OH) 2 followed by a sharp blue/pink interface designating the transformation to the pink β-Co(OH) 2, exhibits different dynamics depending on the anion present in the gel. At a certain stage, the blue/pink interface stops its propagation and only the blue front continues. This represents clear evidence of the dependence of the kinetics of intercalation and de-intercalation on the nature of the anion. The coexisting polymorphs were collected and characterized using XRD, FTIR, Raman and UV-Vis. The fluorescence images of the α-Co(OH) 2 reveal clearly the presence of Rh6G between its layers, whereas images from the β polymorph indicate the opposite. Moreover, the fluorescence of Rh6G is monitored during the formation of α-Co(OH) 2 and its conversion to β-Co(OH) 2. During the formation, the fluorescence intensity and lifetime are significantly increased whereas the opposite happens during the transformation to the β phase. We are able to calculate the activation energies

  11. Structural and dynamic properties of solid state ionics

    International Nuclear Information System (INIS)

    Sakuma, T.

    1995-01-01

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

  12. 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...

  13. 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.

  14. Diffusion studies of anamorphic GRIN lenses

    Science.gov (United States)

    Sekh, Md. Asraful; SoodBiswas, Nisha; Sarkar, Samir; Basuray, Amitabha

    2016-12-01

    The present paper reports the diffusion study of cylindrical GRIN rod with elliptical cross section, developed by ion exchange process. The diffusion equation takes the form of Mathieu equations when transform into elliptic coordinate system and the solutions are derived in terms of angular and radial Mathieu functions. Computations of eigenvalues and expansion coefficients as well as angular and radial Mathieu functions are made which shows good agreement with the existing results. Simpler expression for ionic concentration is derived using asymptotic formulae of the functions which are used for final computation of ionic concentration of diffusing cations in elliptic GRIN. The plot of change in concentration versus diffusion depth along different directions approximately correlates with the results obtained by an earlier experimental study.

  15. 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.

  16. 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.

  17. 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

  18. PAC study of ionic motion in silver compound superionic conductors

    International Nuclear Information System (INIS)

    Mekata, M.; Seguchi, Y.

    1983-01-01

    Ionic motion in superionic conductors, Ag 2 S, Ag 2 Se and Ag 3 SI was investigated by γ-γ PAC on 111 Cd. Diffusion constant measurements showed that probe ions migrate almost as fast as Ag + ions above 500 K in Ag 2 S and Ag 2 Se and above 700 K in Ag 3 SI. Multivalent impurities were found to be unstable in AgI and Ag 2 Te. The correlation time of ionic motion was deduced from the observed relaxation rate together with the diffusion constants. The correlation time and its activation energy increase in order of Ag 2 S, Ag 2 Se and Ag 3 SI. The flight distance of Ag + ions remains almost constant in the measured temperature range. (Auth.)

  19. A simulation study of CS2 solutions in two related ionic liquids with dications and monocations

    Science.gov (United States)

    Lynden-Bell, R. M.; Quitevis, E. L.

    2018-05-01

    Atomistic simulations of solutions of CS2 in an ionic liquid, [C8(C1im)2 ] [NTf2]2, with a divalent cation and in the corresponding ionic liquid with a monovalent cation, [C4C1im][NTf2], were carried out. The low-frequency librational density of states of the CS2 was of particular interest in view of recent optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES). Compared to the monocation ionic liquid, the maximum shifts to higher frequencies in the dication ionic liquid under ambient conditions, but was found to be significantly pressure-dependent. CS2 molecules lie above and below the plane of the imidazolium rings and found to be close to the butyl tails of the monocation. The diffusion rates and embedding energies of solvent ions and CS2 in the two ionic liquids were measured.

  20. Electrochemical deposition of magnesium from analogous ionic liquid based on dimethylformamide

    International Nuclear Information System (INIS)

    Wang, Huaiyou; Jia, Yongzhong; Wang, Xiaohua; Yao, Ying; Yue, Duyuan; Jing, Yan

    2013-01-01

    In this paper, a homogeneous, colorless analogous ionic liquid containing dimethylformamide (DMF) and magnesium chloride hexahydrate is synthesized. The conductivity of analogous ionic liquid is measured as a function of temperature and composition. Irreversible electrochemical behavior was generally observed by cyclic voltammetry (CV) in the analogous ionic liquid based electrolytes containing simple Mg salt. CV also shows that the reducing reaction of Mg 2+ is a diffusion control process. Electrochemical impedance spectroscopy (EIS) of analogous ionic liquid was measured at 20 °C, 40 °C and 60 °C. Electrodeposition of magnesium metal from analogous ionic liquid has been studied. The Mg deposits are also systematically characterized by the techniques of powder X-ray diffraction (XRD), scanning electron microscope (SEM) and energy dispersive spectroscopy (EDS). Results showed that magnesium was found in the deposited film

  1. 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.

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

    Science.gov (United States)

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

  3. Ion diffusion related to structure in molten salts

    International Nuclear Information System (INIS)

    Tosi, M.P.

    1996-08-01

    A model first developed by Zwanzig to derive transport coefficients in cold dense fluids directly from the Green-Kubo time correlation formulae allows one to relate macroscopic diffusion coefficients to the local fluid structure. Applications to various ionic diffusion processes in molten salts are reviewed. Consequences of partial structural quenching are also discussed. (author). 28 refs, 3 tabs

  4. A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes

    Science.gov (United States)

    Lourenço, Tuanan C.; Zhang, Yong; Costa, Luciano T.; Maginn, Edward J.

    2018-05-01

    Classical molecular dynamics simulations were performed on twelve different ionic liquids containing aprotic heterocyclic anions doped with Li+. These ionic liquids have been shown to be promising electrolytes for lithium ion batteries. Self-diffusivities, lithium transference numbers, densities, and free volumes were computed as a function of lithium concentration. The dynamics and free volume decreased with increasing lithium concentration, and the trends were rationalized by examining the changes to the liquid structure. Of those examined in the present work, it was found that (methyloxymethyl)triethylphosphonium triazolide ionic liquids have the overall best performance.

  5. The magnetic diffusion of neutrons; La diffusion magnetique des neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Koehler, W C [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    The purpose of this report is to examine briefly the diffusion of neutrons by substances, particularly by crystals containing permanent atomic or ionic magnetic moments. In other words we shall deal with ferromagnetic, antiferromagnetic, ferrimagnetic or paramagnetic crystals, but first it is necessary to touch on nuclear diffusion of neutrons. We shall start with the interaction of the neutron with a single diffusion centre; the results will then be applied to the magnetic interactions of the neutron with the satellite electrons of the atom; finally we shall discuss the diffusion of neutrons by crystals. (author) [French] Le but de ce rapport est d'examiner, brievement, la diffusion des neutrons par les substances, et surtout, par des cristaux qui contiennent des moments magnetiques atomiques ou ioniques permanents. C'est-a-dire que nous nous interesserons aux cristaux ferromagnetiques, antiferromagnetiques, ferrimagnetiques ou paramagnetiques; il nous faut cependant rappeler d'abord la diffusion nucleaire des neutrons. Nous commencerons par l'interaction du neutron avec un seul centre diffuseur; puis les resultats seront appliques aux interactions magnetiques du neutron avec les electrons satellites de l'atome; enfin nous discuterons la diffusion des neutrons par les cristaux. (auteur)

  6. 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

  7. Hydrogen bonding in ionic liquids.

    Science.gov (United States)

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

    2015-03-07

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

  8. Lattice dynamics of ionic crystals

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1990-01-01

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

  9. 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

  10. 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.

  11. 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.

  12. Ion transport properties of lithium ionic liquids and their ion gels

    International Nuclear Information System (INIS)

    Shobukawa, Hitoshi; Tokuda, Hiroyuki; Susan, Md. Abu Bin Hasan; Watanabe, Masayoshi

    2005-01-01

    A new series of lithium ionic liquids were prepared by introducing of two electron-withdrawing trifluoroacetyl groups in borate salts containing two methoxy-oligo(ethylene oxide) groups in the structures. Successive substitution reactions of oligo-ethylene glycol monomethyl ether and trifluroacetic acid from LiBH 4 yielded the lithium salts, which were clear and colorless liquids at room temperature. The fundamental physicochemical properties, such as density, thermal property, viscosity, ionic conductivity, self-diffusion coefficients, and electrochemical stability, were measured. The lithium ionic liquids had self-dissociation ability and conducted ions even in the absence of organic solvents. New polymer electrolytes, named 'ion gels', were prepared by radical cross-linking reactions of a poly(ethylene oxide-co-propylene oxide)tri-acrylate macromonomer in the presence the lithium ionic liquid. An increase in the glass transition temperatures (T g ) of the ion gels was very small even with increasing lithium ionic liquid concentration, and the T g 's were lower than that of the ionic liquid itself. The ionic conductivity of the ion gels surpassed that of the lithium ionic liquid in the bulk at certain compositions

  13. 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.

  14. 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.

  15. 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

  16. Driving mechanisms of ionic polymer actuators having electric double layer capacitor structures.

    Science.gov (United States)

    Imaizumi, Satoru; Kato, Yuichi; Kokubo, Hisashi; Watanabe, Masayoshi

    2012-04-26

    Two solid polymer electrolytes, composed of a polyether-segmented polyurethaneurea (PEUU) and either a lithium salt (lithium bis(trifluoromethanesulfonyl)amide: Li[NTf2]) or a nonvolatile ionic liquid (1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide: [C2mim][NTf2]), were prepared in order to utilize them as ionic polymer actuators. These salts were preferentially dissolved in the polyether phases. The ionic transport mechanism of the polyethers was discussed in terms of the diffusion coefficients and ionic transference numbers of the incorporated ions, which were estimated by means of pulsed-field gradient spin-echo (PGSE) NMR. There was a distinct difference in the ionic transport properties of each polymer electrolyte owing to the difference in the magnitude of interactions between the cations and the polyether. The anionic diffusion coefficient was much faster than that of the cation in the polyether/Li[NTf2] electrolyte, whereas the cation diffused faster than the anion in the polyether/[C2mim][NTf2] electrolyte. Ionic polymer actuators, which have a solid-state electric-double-layer-capacitor (EDLC) structure, were prepared using these polymer electrolyte membranes and ubiquitous carbon materials such as activated carbon and acetylene black. On the basis of the difference in the motional direction of each actuator against applied voltages, a simple model of the actuation mechanisms was proposed by taking the difference in ionic transport properties into consideration. This model discriminated the behavior of the actuators in terms of the products of transference numbers and ionic volumes. The experimentally observed behavior of the actuators was successfully explained by this model.

  17. Carbon Dioxide Separation with Supported Ionic Liquid Membranes

    Energy Technology Data Exchange (ETDEWEB)

    Luebke, D.R.; Ilconich, J.B.; Myers, C.R.; Pennline, H.W.

    2007-04-01

    Supported liquid membranes are a class of materials that allow the researcher to utilize the wealth of knowledge available on liquid properties as a direct guide in the development of a capture technology. These membranes also have the advantage of liquid phase diffusivities higher than those observed in polymeric membranes which grant proportionally greater permeabilities. The primary shortcoming of the supported liquid membranes demonstrated in past research has been the lack of stability caused by volatilization of the transport liquid. Ionic liquids, which possess high carbon dioxide solubility relative to light gases such as hydrogen, are an excellent candidate for this type of membrane since they have negligible vapor pressure and are not susceptible to evaporation. A study has been conducted evaluating the use of several ionic liquids, including 1-hexyl-3-methyl-imidazolium bis(trifuoromethylsulfonyl)imide, 1-butyl-3-methyl-imidazolium nitrate, and 1-ethyl-3-methyl-imidazolium sulfate in supported ionic liquid membranes for the capture of carbon dioxide from streams containing hydrogen. In a joint project, researchers at the University of Notre Dame lent expertise in ionic liquid synthesis and characterization, and researchers at the National Energy Technology Laboratory incorporated candidate ionic liquids into supports and evaluated the resulting materials for membrane performance. Initial results have been very promising with carbon dioxide permeabilities as high as 950 barrers and significant improvements in carbon dioxide/hydrogen selectivity over conventional polymers at 37C and at elevated temperatures. Results include a comparison of the performance of several ionic liquids and a number of supports as well as a discussion of innovative fabrication techniques currently under development.

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

    KAUST Repository

    Peng, Wei; Aranda, Clara; Bakr, Osman; Garcia-Belmonte, Germà ; Bisquert, Juan; Guerrero, Antonio

    2018-01-01

    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

  19. 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.

  20. Relation between heat of vaporization, ion transport, molar volume, and cation-anion binding energy for ionic liquids.

    Science.gov (United States)

    Borodin, Oleg

    2009-09-10

    A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.

  1. Conservative diffusions

    International Nuclear Information System (INIS)

    Carlen, E.A.

    1984-01-01

    In Nelson's stochastic mechanics, quantum phenomena are described in terms of diffusions instead of wave functions. These diffusions are formally given by stochastic differential equations with extremely singular coefficients. Using PDE methods, we prove the existence of solutions. This reult provides a rigorous basis for stochastic mechanics. (orig.)

  2. 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.

  3. Hierarchical Canopy Dynamics of Electrolyte-Doped Nanoscale Ionic Materials

    KAUST Repository

    Jespersen, Michael L.

    2013-12-23

    Nanoscale ionic materials (NIMs) are organic-inorganic hybrids prepared from ionically functionalized nanoparticles (NP) neutralized by oligomeric polymer counterions. NIMs are designed to behave as liquids under ambient conditions in the absence of solvent and have no volatile organic content, making them useful for a number of applications. We have used nuclear magnetic resonance relaxation and pulsed-field gradient NMR to probe local and collective canopy dynamics in NIMs based on 18-nm silica NPs with a covalently bound anionic corona, neutralized by amine-terminated ethylene oxide/propylene oxide block copolymers. The NMR relaxation studies show that the nanosecond-scale canopy dynamics depend on the degree of neutralization, the canopy radius of gyration, and crowding at the ionically modified NP surface. Two canopy populations are observed in the diffusion experiments, demonstrating that one fraction of the canopy is bound to the NP surface on the time scale (milliseconds) of the diffusion experiment and is surrounded by a more mobile layer of canopy that is unable to access the surface due to molecular crowding. The introduction of electrolyte ions (Na+ or Mg2+) screens the canopy-corona electrostatic interactions, resulting in a reduced bulk viscosity and faster canopy exchange. The magnitude of the screening effect depends upon ion concentration and valence, providing a simple route for tuning the macroscopic properties of NIMs. © 2013 American Chemical Society.

  4. Hierarchical Canopy Dynamics of Electrolyte-Doped Nanoscale Ionic Materials

    KAUST Repository

    Jespersen, Michael L.; Mirau, Peter A.; von Meerwall, Ernst D.; Koerner, Hilmar; Vaia, Richard A.; Fernandes, Nikhil J.; Giannelis, Emmanuel P.

    2013-01-01

    Nanoscale ionic materials (NIMs) are organic-inorganic hybrids prepared from ionically functionalized nanoparticles (NP) neutralized by oligomeric polymer counterions. NIMs are designed to behave as liquids under ambient conditions in the absence of solvent and have no volatile organic content, making them useful for a number of applications. We have used nuclear magnetic resonance relaxation and pulsed-field gradient NMR to probe local and collective canopy dynamics in NIMs based on 18-nm silica NPs with a covalently bound anionic corona, neutralized by amine-terminated ethylene oxide/propylene oxide block copolymers. The NMR relaxation studies show that the nanosecond-scale canopy dynamics depend on the degree of neutralization, the canopy radius of gyration, and crowding at the ionically modified NP surface. Two canopy populations are observed in the diffusion experiments, demonstrating that one fraction of the canopy is bound to the NP surface on the time scale (milliseconds) of the diffusion experiment and is surrounded by a more mobile layer of canopy that is unable to access the surface due to molecular crowding. The introduction of electrolyte ions (Na+ or Mg2+) screens the canopy-corona electrostatic interactions, resulting in a reduced bulk viscosity and faster canopy exchange. The magnitude of the screening effect depends upon ion concentration and valence, providing a simple route for tuning the macroscopic properties of NIMs. © 2013 American Chemical Society.

  5. Electrode reactions of ruthenium–bipyridine complex in amide-type ionic liquids

    International Nuclear Information System (INIS)

    Toshimitsu, Yuichi; Katayama, Yasushi; Miura, Takashi

    2012-01-01

    The electrode kinetics of [Ru(bpy) 3 ] 3+ /[Ru(bpy) 3 ] 2+ (bpy = 2,2′-bipyridine) on a platinum electrode was investigated in room-temperature ionic liquids, 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide (BMPTFSA), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide (EMITFSA), and 1-butyl-1-methylpyrrolidinium bis(perfluoroethylsulfonyl)amide (BMPBETA) over the temperature range from 25 to 45 °C. The diffusion coefficients of [Ru(bpy) 3 ] 2+ and [Ru(bpy) 3 ] 3+ were found to be affected not only by the viscosity of ionic liquids but also by the charge density of the complex. The activation energy for the diffusion coefficients of these complexes in the ionic liquids were close to that for the viscosity of the ionic liquids. The standard rate constants of [Ru(bpy) 3 ] 3+ /[Ru(bpy) 3 ] 2+ in BMPTFSA, EMITFSA and BMPBETA were estimated by electrochemical impedance spectroscopy. The standard rate constants in the ionic liquids were estimated to be smaller than those in aqueous and organic electrolytes, probably due to the slow dynamics of the ionic liquids.

  6. Density scaling of the transport properties of molecular and ionic liquids.

    Science.gov (United States)

    López, Enriqueta R; Pensado, Alfonso S; Comuñas, María J P; Pádua, Agílio A H; Fernández, Josefa; Harris, Kenneth R

    2011-04-14

    Casalini and Roland [Phys. Rev. E 69, 062501 (2004); J. Non-Cryst. Solids 353, 3936 (2007)] and other authors have found that both the dielectric relaxation times and the viscosity, η, of liquids can be expressed solely as functions of the group (TV (γ)), where T is the temperature, V is the molar volume, and γ a state-independent scaling exponent. Here we report scaling exponents γ, for the viscosities of 46 compounds, including 11 ionic liquids. A generalization of this thermodynamic scaling to other transport properties, namely, the self-diffusion coefficients for ionic and molecular liquids and the electrical conductivity for ionic liquids is examined. Scaling exponents, γ, for the electrical conductivities of six ionic liquids for which viscosity data are available, are found to be quite close to those obtained from viscosities. Using the scaling exponents obtained from viscosities it was possible to correlate molar conductivity over broad ranges of temperature and pressure. However, application of the same procedures to the self-diffusion coefficients, D, of six ionic and 13 molecular liquids leads to superpositioning of poorer quality, as the scaling yields different exponents from those obtained with viscosities and, in the case of the ionic liquids, slightly different values for the anion and the cation. This situation can be improved by using the ratio (D∕T), consistent with the Stokes-Einstein relation, yielding γ values closer to those of viscosity.

  7. Diffusion of I{sup -}, Cs{sup +}, and Sr{sup 2+} in compacted bentonite - Anion exclusion and surface diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Eriksen, T.E.; Jansson, Mats [Royal Inst. of Tech., Stockholm (Sweden). Dept. of Nuclear Chemistry

    1996-11-01

    The diffusion of I, Cs and Sr ions in bentonite compacted to a dry density of 1.8 gr/cm{sup 3} and saturated with two groundwaters of different ionic strength have been studied experimentally using the through diffusion technique. The I{sup -} diffusivity and diffusion porosity were found to be concentration independent in the concentration range exp(-8) to exp(-2) mol/dm{sup 3}. The diffusion porosity, being only a fraction of the water porosity for normal groundwaters, is strongly ionic strength dependent due to anion exclusion. The dependence of the diffusion of Cs{sup +} and Sr{sup 2+} on the sorption intensity is accommodated by a model encompassing diffusion of the sorbed cations within the electrical double layer next to the mineral surface in addition to diffusion in the pore water. 18 refs, 12 figs.

  8. Ionic charge transport in strongly structured molten salts

    International Nuclear Information System (INIS)

    Tatlipinar, H.; Amoruso, M.; Tosi, M.P.

    1999-08-01

    Data on the d.c. ionic conductivity for strongly structured molten halides of divalent and trivalent metals near freezing are interpreted as mainly reflecting charge transport by the halogen ions. On this assumption the Nernst-Einstein relation allows an estimate of the translational diffusion coefficient D tr of the halogen. In at least one case (molten ZnCl 2 ) D tr is much smaller than the measured diffusion coefficient, pointing to substantial diffusion via neutral units. The values of D tr estimated from the Nernst-Einstein relation are analyzed on the basis of a model involving two parameters, i.e. a bond-stretching frequency ω and an average waiting time τ. With the help of Raman scattering data for ω, the values of τ are evaluated and found to mostly lie in the range 0.02 - 0.3 ps for a vast class of materials. (author)

  9. 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

  10. 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

  11. 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.

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

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

    Science.gov (United States)

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

    2017-10-01

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

  14. 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)

  15. 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)

  16. 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)

  17. Impurity diffusion in transition-metal oxides

    International Nuclear Information System (INIS)

    Peterson, N.L.

    1982-06-01

    Intrinsic tracer impurity diffusion measurements in ceramic oxides have been primarily confined to CoO, NiO, and Fe 3 O 4 . Tracer impurity diffusion in these materials and TiO 2 , together with measurements of the effect of impurities on tracer diffusion (Co in NiO and Cr in CoO), are reviewed and discussed in terms of impurity-defect interactions and mechanisms of diffusion. Divalent impurities in divalent solvents seem to have a weak interaction with vacancies whereas trivalent impurities in divalent solvents strongly influence the vacancy concentrations and significantly reduce solvent jump frequencies near a trivalent impurity. Impurities with small ionic radii diffuse more slowly with a larger activation energy than impurities with larger ionic radii for all systems considered in this review. Cobalt ions (a moderate size impurity) diffuse rapidly along the open channels parallel to the c-axis in TiO 2 whereas chromium ions (a smaller-sized impurity) do not. 60 references, 11 figures

  18. 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)

  19. A multiscale-compatible approach in modeling ionic transport in the electrolyte of (Lithium ion) batteries

    NARCIS (Netherlands)

    Salvadori, A.; Grazioli, D.; Geers, M.G.D.; Danilov, D.L.; Notten, P.H.L.

    2015-01-01

    A novel approach in modeling the ionic transport in the electrolyte of Li-ion batteries is here resented. Diffusion and migration processes govern the transport of ions in solution in the absence of onvection. In the porous electrode theory [1] it is common to model these processes via mass balance

  20. Separation Properties of Supported Ionic Liquid-Polydimethylsiloxane Membrane in Pervaporation Process

    Czech Academy of Sciences Publication Activity Database

    Izák, Pavel; Friess, K.; Hynek, V.; Ruth, W.; Fei, Z.; Dyson, J.P.; Kragl, U.

    2009-01-01

    Roč. 241, 1-3 (2009), s. 182-187 ISSN 0011-9164 Institutional research plan: CEZ:AV0Z40720504 Keywords : ionic liquid * diffusion coefficient * sorption isotherm Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 2.034, year: 2009

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  9. Tuning the electrodeposition parameters of silver to yield micro/nano structures from room temperature protic ionic liquids

    International Nuclear Information System (INIS)

    Suryanto, Bryan H.R.; Gunawan, Christian A.; Lu Xunyu; Zhao Chuan

    2012-01-01

    Controlled electrodeposition of silver onto glassy carbon, gold and indium tin oxide-coated glass substrates has been achieved from three room temperature protic ionic liquids (PILs), ethylammonium nitrate, triethylammonium methylsulfonate, and bis(2-methoxyethyl)ammonium acetate. Cyclic voltammetric, chronoamperometric, together with microscopic and X-ray techniques reveal that micro/nanostructured Ag thin films of controlled morphology, size, density, and uniformity can be achieved by tuning the electrodeposition parameters such as potential, time, types of PILs, substrate materials, and ionic liquid viscosity by altering the water content. Chronoamperometric results provide direct evidence that electrodeposition of Ag in protic ionic liquids takes place through a progressive nucleation and diffusion-controlled 3D growth mechanism. The as prepared Ag micro/nanoparticles have been employed as electrocatalysts for oxygen reduction reaction and exhibit excellent catalytic activity. The study provides promise for using protic ionic liquids as alternative electrolytes to conventional aprotic ionic liquids for electrodeposition of metals and nanostructured electrocatalysts.

  10. Determination of the diffusion coefficient of hydrogen ion in hydrogels.

    Science.gov (United States)

    Schuszter, Gábor; Gehér-Herczegh, Tünde; Szűcs, Árpád; Tóth, Ágota; Horváth, Dezső

    2017-05-17

    The role of diffusion in chemical pattern formation has been widely studied due to the great diversity of patterns emerging in reaction-diffusion systems, particularly in H + -autocatalytic reactions where hydrogels are applied to avoid convection. A custom-made conductometric cell is designed to measure the effective diffusion coefficient of a pair of strong electrolytes containing sodium ions or hydrogen ions with a common anion. This together with the individual diffusion coefficient for sodium ions, obtained from PFGSE-NMR spectroscopy, allows the determination of the diffusion coefficient of hydrogen ions in hydrogels. Numerical calculations are also performed to study the behavior of a diffusion-migration model describing ionic diffusion in our system. The method we present for one particular case may be extended for various hydrogels and diffusing ions (such as hydroxide) which are relevant e.g. for the development of pH-regulated self-healing mechanisms and hydrogels used for drug delivery.

  11. 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.

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  13. 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.

  14. 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

  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. 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...

  17. 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

  18. Diffusion mechanisms in grain boundaries in solids

    International Nuclear Information System (INIS)

    Peterson, N.L.

    1982-01-01

    A critical review is given of our current knowledge of grain-boundary diffusion in solids. A pipe mechanism of diffusion based on the well-established dislocation model seems most appropriate for small-angle boundaries. Open channels, which have atomic configurations somewhat like dislocation cores, probably play a major role in large-angle grain-boundary diffusion. Dissociated dislocations and stacking faults are not efficient paths for grain-boundary diffusion. The diffusion and computer modeling experiments are consistent with a vacancy mechanism of diffusion by a rather well-localized vacancy. The effective width of a boundary for grain-boundary diffusion is about two atomic planes. These general features of grain-boundary diffusion, deduced primarily from experiments on metals, are thought to be equally applicable for pure ceramic solids. The ionic character of many ceramic oxides may cause some differences in grain-boundary structure from that observed in metals, resulting in changes in grain-boundary diffusion behavior. 72 references, 5 figures

  19. Fractional Diffusion Equations and Anomalous Diffusion

    Science.gov (United States)

    Evangelista, Luiz Roberto; Kaminski Lenzi, Ervin

    2018-01-01

    Preface; 1. Mathematical preliminaries; 2. A survey of the fractional calculus; 3. From normal to anomalous diffusion; 4. Fractional diffusion equations: elementary applications; 5. Fractional diffusion equations: surface effects; 6. Fractional nonlinear diffusion equation; 7. Anomalous diffusion: anisotropic case; 8. Fractional Schrödinger equations; 9. Anomalous diffusion and impedance spectroscopy; 10. The Poisson–Nernst–Planck anomalous (PNPA) models; References; Index.

  20. 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

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. Portlandite content and ionic transport properties of hydrated C3S pastes

    International Nuclear Information System (INIS)

    Henocq, P.; Samson, E.; Marchand, J.

    2012-01-01

    This paper presents the results of a C 3 S paste characterization study. The objective was to determine the parameters needed to model the process of degradation. The experimental study focused on determining the portlandite content and the ionic diffusion coefficients of C 3 S paste. The molar C/S ratio of C–S–H in hydrated C 3 S pastes was also investigated. The portlandite content was determined with an experimental method based on an electron microprobe analysis. This method leads to a portlandite mass content of 24.4 ± 2.3%. The diffusion coefficient of each ionic species was determined by inverse analysis of diffusion test data performed on hydrated C 3 S samples using a multiionic transport model.

  6. Importance of diffuse metal ion binding to RNA.

    Science.gov (United States)

    Tan, Zhi-Jie; Chen, Shi-Jie

    2011-01-01

    RNAs are highly charged polyanionic molecules. RNA structure and function are strongly correlated with the ionic condition of the solution. The primary focus of this article is on the role of diffusive ions in RNA folding. Due to the long-range nature of electrostatic interactions, the diffuse ions can contribute significantly to RNA structural stability and folding kinetics. We present an overview of the experimental findings as well as the theoretical developments on the diffuse ion effects in RNA folding. This review places heavy emphasis on the effect of magnesium ions. Magnesium ions play a highly efficient role in stabilizing RNA tertiary structures and promoting tertiary structural folding. The highly efficient role goes beyond the mean-field effect such as the ionic strength. In addition to the effects of specific ion binding and ion dehydration, ion-ion correlation for the diffuse ions can contribute to the efficient role of the multivalent ions such as the magnesium ions in RNA folding.

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  8. 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.

  9. 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

  10. 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

  11. 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....

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

    DEFF Research Database (Denmark)

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

    2014-01-01

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

  13. Recent developments in thermodynamics and thermophysics of non-aqueous mixtures containing ionic liquids. A review

    International Nuclear Information System (INIS)

    Heintz, Andreas

    2005-01-01

    Mixtures of ionic liquids with organic solvents exhibit a most interesting research area in thermodynamics. The increasing utilization of ionic liquids in chemical processes and separation processes requires reliable and systematic data of thermodynamic and thermophysical properties such as activity coefficients, VLE and LLE data, heats of mixing as well as gas solubility data, densities and transport properties like viscosity, electric conductivity and mutual diffusion coefficients. This review presents an survey of the most recent data material including current developments and aspects of research activities needed in the future

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Diffusion bonding

    International Nuclear Information System (INIS)

    Anderson, R.C.

    1976-01-01

    A method is described for joining beryllium to beryllium by diffusion bonding. At least one surface portion of at least two beryllium pieces is coated with nickel. A coated surface portion is positioned in a contiguous relationship with another surface portion and subjected to an environment having an atmosphere at a pressure lower than ambient pressure. A force is applied on the beryllium pieces for causing the contiguous surface portions to abut against each other. The contiguous surface portions are heated to a maximum temperature less than the melting temperature of the beryllium, and the applied force is decreased while increasing the temperature after attaining a temperature substantially above room temperature. A portion of the applied force is maintained at a temperature corresponding to about maximum temperature for a duration sufficient to effect the diffusion bond between the contiguous surface portions

  20. Multipassage diffuser

    International Nuclear Information System (INIS)

    Lalis, A.; Rouviere, R.; Simon, G.

    1976-01-01

    A multipassage diffuser having 2p passages comprises a leak-tight cylindrical enclosure closed by a top cover and a bottom end-wall, parallel porous tubes which are rigidly assembled in sectors between tube plates and through which the gas mixture flows, the tube sectors being disposed at uniform intervals on the periphery of the enclosure. The top tube plates are rigidly fixed to an annular header having the shape of a half-torus and adapted to communicate with the tubes of the corresponding sector. Each passage is constituted by a plurality of juxtaposed sectors in which the mixture circulates in the same direction, the header being divided into p portions limited by radial partition-walls and each constituting two adjacent passages. The diffuser is provided beneath the bottom end-wall with p-1 leak-tight chambers each adapted to open into two different portions of the header, and with two collector-chambers each fitted with a nozzle for introducing the gas mixture and discharging the fraction of the undiffused mixture. By means of a central orifice formed in the bottom end-wall the enclosure communicates with a shaft for discharging the diffused fraction of the gas mixture

  1. 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

  2. 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).

  3. 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.

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

    International Nuclear Information System (INIS)

    Wishart, J.F.

    2008-01-01

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

  5. Electrolyte diffusion in compacted montmorillonite engineered barriers

    International Nuclear Information System (INIS)

    Jahnke, F.M.; Radke, C.J.

    1985-09-01

    The bentonite-based engineered barrier or packing is a proposed component of several designs conceived to dispose of high-level nuclear waste in geologic repositories. Once radionuclides escape the waste package, they must first diffuse through the highly impermeable clay-rich barrier before they reach the host repository. To determine the effectiveness of the packing as a sorption barrier in the transient release period and as a mass-transfer barrier in the steady release period over the geologic time scales involved in nuclear waste disposal, a fundamental understanding of the diffusion of electrolytes in compacted clays is required. We present, and compare with laboratory data, a model quantifying the diffusion rates of cationic cesium and uncharged tritium in compacted montmorillonite clay. Neutral tritium characterizes the geometry (i.e., tortuosity) of the particulate gel. After accounting for cation exchange, we find that surface diffusion is the dominant mechanism of cation transport, with an approximate surface diffusion coefficient of 2 x 10 -6 cm 2 /s for cesium. This value increases slightly with increasing background ionic strength. The implications of this work for the packing as a migration barrier are twofold. During the transient release period, K/sub d/ values are of little importance in retarding ion migration. This is because sorption also gives rise to a surface diffusion path, and it is surface diffusion which controls the diffusion rate of highly sorbing cations in compacted montmorillonite. During the steady release period, the presence of surface diffusion leads to a flux through the packing which is greatly enhanced. In either case, if surface diffusion is neglected, the appropriate diffusion coefficient of ions in compacted packing will be in considerable error relative to current design recommendations. 11 refs., 4 figs., 1 tab

  6. The diffusion mechanism of alkali metal ions in the particles of cerium(IV)antimonate

    International Nuclear Information System (INIS)

    El-Naggar, I.M.; Zakaria, E.S.; Abd El-Wahab, M.A.; Belacy, N.; Aly, H.F.

    1996-01-01

    The kinetic behaviour of Li + , Na + , K + and Cs + ions exchange on cerium(IV)antimonate were investigated under conditions of particle diffusion and the limited batch technique. Values for the diffusion coefficients, activation energy and entropy of activation were calculated and their significance were discussed. The values of the effective diffusion coefficient increased in the order Cs + K + Na + Li + , which parallels the ionic radii and the ionic mobility. The activation energy (E a ) was found to decrease with decreases in the entropy change of the system. The data obtained for this exchanger were compared with those for organic resins and other inorganic ion exchangers

  7. 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...

  8. 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.

  9. 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...

  10. Dynamics of Ionic Shifts in Cortical Spreading Depression.

    Science.gov (United States)

    Enger, Rune; Tang, Wannan; Vindedal, Gry Fluge; Jensen, Vidar; Johannes Helm, P; Sprengel, Rolf; Looger, Loren L; Nagelhus, Erlend A

    2015-11-01

    Cortical spreading depression is a slowly propagating wave of near-complete depolarization of brain cells followed by temporary suppression of neuronal activity. Accumulating evidence indicates that cortical spreading depression underlies the migraine aura and that similar waves promote tissue damage in stroke, trauma, and hemorrhage. Cortical spreading depression is characterized by neuronal swelling, profound elevation of extracellular potassium and glutamate, multiphasic blood flow changes, and drop in tissue oxygen tension. The slow speed of the cortical spreading depression wave implies that it is mediated by diffusion of a chemical substance, yet the identity of this substance and the pathway it follows are unknown. Intercellular spread between gap junction-coupled neurons or glial cells and interstitial diffusion of K(+) or glutamate have been proposed. Here we use extracellular direct current potential recordings, K(+)-sensitive microelectrodes, and 2-photon imaging with ultrasensitive Ca(2+) and glutamate fluorescent probes to elucidate the spatiotemporal dynamics of ionic shifts associated with the propagation of cortical spreading depression in the visual cortex of adult living mice. Our data argue against intercellular spread of Ca(2+) carrying the cortical spreading depression wavefront and are in favor of interstitial K(+) diffusion, rather than glutamate diffusion, as the leading event in cortical spreading depression. © The Author 2015. Published by Oxford University Press.

  11. Diffusion of Cu+ in β-phase CuI

    International Nuclear Information System (INIS)

    Johansson, J.X.M.Z.; Skoeld, K.; Joergensen, J.E.

    1992-01-01

    Measurements of ionic diffusion of Cu + in solid CuI in the β-phase is carried out with a non-destructive radioactive tracer technique, utilizing coincidence counting of the annihilation gammas from the positron decay of 64 Cu. The diffusion coefficient and the activation energy for the diffusion are evaluated. The experimental results show distinct diffusion character in the β-phase which differs from those in the γ- and α-phases. The β-phase diffusion properties together with the previous results for γ-and α-phases will provide valuable guidance for MD calculations, in which the diffusion coefficients and activation energies have been overestimated and the γ-β phase transition does not appear. The ionic conductivity of CuI estimated from tracer diffusion results and the Nernst-Einstein relation are compared with values from electro-chemical methods. In all three phases the conductivities obtained from electro-chemical methods are much lower than those calculated from the measured tracer diffusion coefficients. (author). 7 refs.; 4 figs.; 2 tabs

  12. Quantum diffusion

    International Nuclear Information System (INIS)

    Habib, S.

    1994-01-01

    We consider a simple quantum system subjected to a classical random force. Under certain conditions it is shown that the noise-averaged Wigner function of the system follows an integro-differential stochastic Liouville equation. In the simple case of polynomial noise-couplings this equation reduces to a generalized Fokker-Planck form. With nonlinear noise injection new ''quantum diffusion'' terms rise that have no counterpart in the classical case. Two special examples that are not of a Fokker-Planck form are discussed: the first with a localized noise source and the other with a spatially modulated noise source

  13. Hereditary Diffuse Gastric Cancer

    Science.gov (United States)

    ... Hereditary Diffuse Gastric Cancer Request Permissions Hereditary Diffuse Gastric Cancer Approved by the Cancer.Net Editorial Board , 10/2017 What is hereditary diffuse gastric cancer? Hereditary diffuse gastric cancer (HDGC) is a rare ...

  14. 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

  15. 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

  16. Diffusion in a pure, high-vacancy-content crystal

    International Nuclear Information System (INIS)

    McKee, R.A.

    1981-01-01

    The idea that vacancies can follow a nonrandom walk in a solid has been developed and put into a quantitative form for diffusion in a pure, high-vacancy-content crystal. Intrinsic and tracer diffusion in a metal have been analyzed, and the electrical mobility in an ionic solid has been expressed in terms of the tracer diffusion coefficient and the separate correlation factors for atoms and vacancies. The description uses classical methods of diffusion theory, and generalized results that account for nonrandom vacancy walk have been shown to reduce to those obtained by Howard and Lidiard in a system where the vacancy moves randomly as an isolated point defect. Experimental data for carbon diffusion in fcc iron have been examined to illustrate an interstitial-vacancy analogy that was used in this analysis, and the general result has been applied specifically to discuss vacancy diffusion in Fe/sub 1-x/S

  17. Mutual diffusion of sodium hyaluranate in aqueous solutions

    International Nuclear Information System (INIS)

    Veríssimo, Luís M.P.; Valada, Teresa I.C.; Sobral, Abilio J.F.N.; Azevedo, Eduarda E.F.G.; Azevedo, Maria L.G.; Ribeiro, Ana C.F.

    2014-01-01

    Highlights: • Binary diffusion coefficients for the systems containing sodium hyaluronate. • Influence of the aggregation on diffusion of the sodium hyaluronate in the aqueous media. • Estimation of the thermodynamic and mobility factors from mutual diffusion. -- Abstract: The Taylor dispersion technique has been used for measuring mutual diffusion coefficients of sodium hyaluronate in aqueous solutions at T = 298.15 K, and concentrations ranging from (0.00 to 0.50) g · dm −3 . The results are interpreted on the basis of Nernst, and Onsager and Fuoss theoretical equations. From the diffusion coefficient at infinitesimal concentration, the limiting ionic conductivity and the tracer diffusion coefficient of hyaluronate ion were estimated. These studies have been complemented by molecular mechanics calculations

  18. Adsorption of ionic surfactants at microscopic air-water interfaces using the micropipette interfacial area-expansion method

    DEFF Research Database (Denmark)

    Kinoshita, Koji; Parra, Elisa; Needham, David

    2017-01-01

    The dynamic adsorption of ionic surfactants at air-water interfaces have been less-well studied than that of the simpler non-ionics since experimental limitations on dynamic surface tension (DST) measurements create inconsistencies in their kinetic analysis. Using our newly designed "Micropipette...... interfacial area-expansion method", we have measured and evaluated both equilibrium and dynamic adsorption of a well-known anionic surfactant, sodium dodecyl sulphate (SDS), in the absence or presence of 100mM NaCl. Our focus was to determine if and to what extent the inclusion of a new correction parameter...... for the "ideal ionic activity", A±i, can renormalize both equilibrium and dynamic surface tension measurements and provide better estimates of the diffusion coefficient of ionic surfactants in aqueous media obtained from electroneutral models, namely extended Frumkin isotherm and Ward-Tordai adsorption models...

  19. Effect of ionic composition of meteor trace on its relaxation time in the presence of external electric field

    International Nuclear Information System (INIS)

    Klimov, M.P.; Lyatskaya, A.M.

    1989-01-01

    The dissipation of meteor trace as the function of ionic composition and electric field is investigated numerically. Critical values of electric field E 1 and E 2 are determined. At E 1 the dissipation process is similar to the diffusion one; lifetimes are proportional to diffusion coefficient. At E 1 2 - the dissipation process falls into two phases with different character of lifetime dependence on meteor trace mass. At E>E 2 lifetime does not depend on the electric field

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

    Energy Technology Data Exchange (ETDEWEB)

    Dr. R. G. Reddy

    2007-09-01

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

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

    International Nuclear Information System (INIS)

    WISHART, J.F.

    2007-01-01

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

  2. High Ionic Liquid Content Polymeric Gel Membranes: Correlation of Membrane Structure with Gas and Vapour Transport Properties

    Czech Academy of Sciences Publication Activity Database

    Friess, K.; Jansen, J. C.; Bazzarelli, F.; Izák, Pavel; Jarmarová, Veronika; Kačírková, Marie; Schauer, Jan; Clarizia, G.; Bernardo, P.

    2012-01-01

    Roč. 415, OCT 1 (2012), s. 801-809 ISSN 0376-7388 R&D Projects: GA MŠk(CZ) 7C11009 Grant - others:RFCS(XE) RFCR-CT-2010-00009 Institutional support: RVO:67985858 ; RVO:61389013 Keywords : Ionic liquidmembrane * polymer gel * diffusion Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 4.093, year: 2012

  3. 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 ...

  4. 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

  5. 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

  6. 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

  7. Water in Room Temperature Ionic Liquids

    Science.gov (United States)

    Fayer, Michael

    2014-03-01

    Room temperature ionic liquids (or RTILs, salts with a melting point below 25 °C) have become a subject of intense study over the last several decades. Currently, RTIL application research includes synthesis, batteries, solar cells, crystallization, drug delivery, and optics. RTILs are often composed of an inorganic anion paired with an asymmetric organic cation which contains one or more pendant alkyl chains. The asymmetry of the cation frustrates crystallization, causing the salt's melting point to drop significantly. In general, RTILs are very hygroscopic, and therefore, it is of interest to examine the influence of water on RTIL structure and dynamics. In addition, in contrast to normal aqueous salt solutions, which crystallize at low water concentration, in an RTIL it is possible to examine isolated water molecules interacting with ions but not with other water molecules. Here, optical heterodyne-detected optical Kerr effect (OHD-OKE) measurements of orientational relaxation on a series of 1-alkyl-3-methylimidazolium tetrafluoroborate RTILs as a function of chain length and water concentration are presented. The addition of water to the longer alkyl chain RTILs causes the emergence of a long time bi-exponential orientational anisotropy decay. Such decays have not been seen previously in OHD-OKE experiments on any type of liquid and are analyzed here using a wobbling-in-a-cone model. The orientational relaxation is not hydrodynamic, with the slowest relaxation component becoming slower as the viscosity decreases for the longest chain, highest water content samples. The dynamics of isolated D2O molecules in 1-butyl-3-methylimidazolium hexafluorophosphate (BmImPF6) were examined using two dimensional infrared (2D IR) vibrational echo spectroscopy. Spectral diffusion and incoherent and coherent transfer of excitation between the symmetric and antisymmetric modes are examined. The coherent transfer experiments are used to address the nature of inhomogeneous

  8. Ionic liquid-assisted sonochemical synthesis of SnS nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    García-Gómez, Nora A.; Parra-Arcieniega, Salomé M. de la; Garza-Tovar, Lorena L.; Torres-González, Luis C.; Sánchez, Eduardo M., E-mail: eduardo.sanchezcv@uanl.edu.mx

    2014-03-05

    Highlight: • Obtention of SnS nanostructures using novel ionic liquid assisted sonochemical method. • Influence of the (BMImBF{sub 4}) ionic liquid in SnS morphology. • Inhibitory effect in SnS crystallinity by structuring agents in ionic environments. -- Abstract: SnS nanoparticles have been successfully synthesized by the ionic liquid-assisted sonochemical method (ILASM). The starting reagents were anhydrous SnCl{sub 2}, thioacetamide, dissolved in ethanol and ionic liquid (IL)1-butyl-3-methylimidazolium tetrafluoroborate (BMImBF{sub 4}) mixtures. Our experiments showed that IL plays an important role in the morphology of SnS. A 1:1 ethanol:IL mixture was found to yield the more interesting features. The lower concentration of Sn (II) in solution favored the presence of nanoplatelets. An increase in ultrasonic time favored crystalline degree and size as well. Also, the effect of additives as 3-mercaptopropionic acid, diethanolamine, ethylene glycol, and trioctyl phosphine oxide is reported. X-ray diffraction (XRD) and ultraviolet–visible diffuse reflectance spectroscopy (UV–Vis-DRS) were used to characterize the obtained products.

  9. Enhanced ionic liquid mobility induced by confinement in 1D CNT membranes

    Science.gov (United States)

    Berrod, Q.; Ferdeghini, F.; Judeinstein, P.; Genevaz, N.; Ramos, R.; Fournier, A.; Dijon, J.; Ollivier, J.; Rols, S.; Yu, D.; Mole, R. A.; Zanotti, J.-M.

    2016-04-01

    Water confined within carbon nanotubes (CNT) exhibits tremendous enhanced transport properties. Here, we extend this result to ionic liquids (IL) confined in vertically aligned CNT membranes. Under confinement, the IL self-diffusion coefficient is increased by a factor 3 compared to its bulk reference. This could lead to high power battery separators.Water confined within carbon nanotubes (CNT) exhibits tremendous enhanced transport properties. Here, we extend this result to ionic liquids (IL) confined in vertically aligned CNT membranes. Under confinement, the IL self-diffusion coefficient is increased by a factor 3 compared to its bulk reference. This could lead to high power battery separators. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01445c

  10. 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.

  11. 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.

  12. 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.

  13. Ionic charge transport between blockages: Sodium cation conduction in freshly excised bulk brain tissue

    Energy Technology Data Exchange (ETDEWEB)

    Emin, David, E-mail: emin@unm.edu [Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131 (United States); Akhtari, Massoud [Semple Institutes for Neuroscience and Human Behavior, David Geffen School of Medicine, University of California at Los Angeles, Los Angeles, CA 90095 (United States); Ellingson, B. M. [Department of Radiology, David Geffen School of Medicine, University of California at Los Angeles, Los Angeles, CA 90095 (United States); Mathern, G. W. [Department of Neurosurgery, David Geffen School of Medicine, University of California at Los Angeles, Los Angeles, CA 90095 (United States)

    2015-08-15

    We analyze the transient-dc and frequency-dependent electrical conductivities between blocking electrodes. We extend this analysis to measurements of ions’ transport in freshly excised bulk samples of human brain tissue whose complex cellular structure produces blockages. The associated ionic charge-carrier density and diffusivity are consistent with local values for sodium cations determined non-invasively in brain tissue by MRI (NMR) and diffusion-MRI (spin-echo NMR). The characteristic separation between blockages, about 450 microns, is very much shorter than that found for sodium-doped gel proxies for brain tissue, >1 cm.

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  15. 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

  16. 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.

  17. 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

  18. Diffusion archeology for diffusion progression history reconstruction.

    Science.gov (United States)

    Sefer, Emre; Kingsford, Carl

    2016-11-01

    Diffusion through graphs can be used to model many real-world processes, such as the spread of diseases, social network memes, computer viruses, or water contaminants. Often, a real-world diffusion cannot be directly observed while it is occurring - perhaps it is not noticed until some time has passed, continuous monitoring is too costly, or privacy concerns limit data access. This leads to the need to reconstruct how the present state of the diffusion came to be from partial diffusion data. Here, we tackle the problem of reconstructing a diffusion history from one or more snapshots of the diffusion state. This ability can be invaluable to learn when certain computer nodes are infected or which people are the initial disease spreaders to control future diffusions. We formulate this problem over discrete-time SEIRS-type diffusion models in terms of maximum likelihood. We design methods that are based on submodularity and a novel prize-collecting dominating-set vertex cover (PCDSVC) relaxation that can identify likely diffusion steps with some provable performance guarantees. Our methods are the first to be able to reconstruct complete diffusion histories accurately in real and simulated situations. As a special case, they can also identify the initial spreaders better than the existing methods for that problem. Our results for both meme and contaminant diffusion show that the partial diffusion data problem can be overcome with proper modeling and methods, and that hidden temporal characteristics of diffusion can be predicted from limited data.

  19. A model problem concerning ionic transport in microstructured solid electrolytes

    Science.gov (United States)

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

    2015-11-01

    We consider ionic transport by diffusion and migration through microstructured solid electrolytes. The assumed constitutive relations for the constituent phases follow from convex energy and dissipation potentials which guarantee thermodynamic consistency. The effective response is determined by homogenizing the relevant field equations via the notion ofmulti-scale convergence. The resulting homogenized response involves several effective tensors, but they all require the solution of just one standard conductivity problem over the representative volume element. A multi-scale model for semicrystalline polymer electrolytes with spherulitic morphologies is derived by applying the theory to a specific class of two-dimensional microgeometries for which the effective response can be computed exactly. An enriched model accounting for a random dispersion of filler particles with interphases is also derived. In both cases, explicit expressions for the effective material parameters are provided. The models are used to explore the effect of crystallinity and filler content on the overall response. Predictions support recent experimental observations on doped poly-ethylene-oxide systems which suggest that the anisotropic crystalline phase can actually support faster ion transport than the amorphous phase along certain directions dictated by the morphology of the polymeric chains. Predictions also support the viewpoint that ceramic fillers improve ionic conductivity and cation transport number via interphasial effects.

  20. Polarizability effects on the structure and dynamics of ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil); Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM (Brazil); Ribeiro, Mauro C. C. [Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, São Paulo, SP C.P. 26077, 05513 970 São Paulo, SP (Brazil); Skaf, Munir S. [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil)

    2014-04-14

    Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.

  1. 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...

  2. 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)

  3. 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.

  4. Nuclear Magnetic Resonance Study of Nanoscale Ionic Materials

    KAUST Repository

    Oommen, Joanna Mary

    2010-08-13

    Nanoscale ionic materials (NIMs) are a new class of nanomaterials that exhibit interesting properties including negligible vapor pressures and tunable physical states, among others. In this study, we analyzed the temperature-wise performance of NIMs using nuclear magnetic resonance (NMR) spectroscopy. NIMs are relatively stable over a temperature range from 300 to 383 K, rendering them usable in high temperature applications. We confirmed the presence of covalent bonds between the SiO2 core and the sulfonate group and determined relative concentrations of aromatic and aliphatic hydrocarbons. These findings serve as first hand proof-of-concept for the usefulness of NMR analyses in further studies on the diffusive properties of NIMs. © 2010 The Electrochemical Society.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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)

  11. 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 ...

  12. 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 ...

  13. 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...

  14. 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...

  15. 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....

  16. 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.

  17. 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...

  18. 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

  19. 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.

  20. Ultrafast lithium diffusion in bilayer graphene

    Science.gov (United States)

    Kühne, Matthias; Paolucci, Federico; Popovic, Jelena; Ostrovsky, Pavel M.; Maier, Joachim; Smet, Jurgen H.

    2017-09-01

    Solids that simultaneously conduct electrons and ions are key elements for the mass transfer and storage required in battery electrodes. Single-phase materials with a high electronic and high ionic conductivity at room temperature are hard to come by, and therefore multiphase systems with separate ion and electron channels have been put forward instead. Here we report on bilayer graphene as a single-phase mixed conductor that demonstrates Li diffusion faster than in graphite and even surpassing the diffusion of sodium chloride in liquid water. To measure Li diffusion, we have developed an on-chip electrochemical cell architecture in which the redox reaction that forces Li intercalation is localized only at a protrusion of the device so that the graphene bilayer remains unperturbed from the electrolyte during operation. We performed time-dependent Hall measurements across spatially displaced Hall probes to monitor the in-plane Li diffusion kinetics within the graphene bilayer and measured a diffusion coefficient as high as 7 × 10-5 cm2 s-1.

  1. Excess Entropy and Diffusivity

    Indian Academy of Sciences (India)

    First page Back Continue Last page Graphics. Excess Entropy and Diffusivity. Excess entropy scaling of diffusivity (Rosenfeld,1977). Analogous relationships also exist for viscosity and thermal conductivity.

  2. 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.

  3. 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

  4. 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.

  5. 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...

  6. 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.

  7. 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.)

  8. 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

  9. 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.

  10. 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...

  11. 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. ...

  12. 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...

  13. 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.

  14. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.

    Science.gov (United States)

    Park, Sungnam; Odelius, Michael; Gaffney, Kelly J

    2009-06-04

    The structural and dynamical properties of aqueous ionic solutions influence a wide range of natural and biological processes. In these solutions, water has the opportunity to form hydrogen bonds with other water molecules and anions. Knowing the time scale with which these configurations interconvert represents a key factor to understanding the influence of molecular scale heterogeneity on chemical events in aqueous ionic solutions. We have used ultrafast IR spectroscopy and Car-Parrinello molecular dynamics (CPMD) simulations to investigate the hydrogen bond (H-bond) structural dynamics in aqueous 6 M sodium perchlorate (NaClO4) solution. We have measured the H-bond exchange dynamics between spectrally distinct water-water and water-anion H-bond configurations with 2DIR spectroscopy and the orientational relaxation dynamics of water molecules in different H-bond configurations with polarization-selective IR pump-probe experiments. The experimental H-bond exchange time correlates strongly with the experimental orientational relaxation time of water molecules. This agrees with prior observations in water and aqueous halide solutions, and has been interpreted within the context of an orientational jump model for the H-bond exchange. The CPMD simulations performed on aqueous 6 M NaClO4 solution clearly demonstrate that water molecules organize into two radially and angularly distinct structural subshells within the first solvation shell of the perchlorate anion, with one subshell possessing the majority of the water molecules that donate H-bonds to perchlorate anions and the other subshell possessing predominantly water molecules that donate two H-bonds to other water molecules. Due to the high ionic concentration used in the simulations, essentially all water molecules reside in the first ionic solvation shells. The CPMD simulations also demonstrate that the molecular exchange between these two structurally distinct subshells proceeds more slowly than the H

  15. Molecular dynamics simulation of the ionic liquid N-octylpyridinium tetrafluoroborate and acetonitrile: Thermodynamic and structural properties

    Science.gov (United States)

    Zhou, Siwen; Zhu, Guanglai; Kang, Xianqu; Li, Qiang; Sha, Maolin; Cui, Zhifeng; Xu, Xinsheng

    2018-06-01

    Using molecular dynamics simulation, the research obtained the thermodynamic properties and microstructures of the mixture of N-octylpyridinium tetrafluoroborate and acetonitrile, including density, self-diffusion coefficients, excess properties, radial distribution functions (RDFs) and spatial distribution functions (SDFs). Both RDFs and SDFs indicate that the local microstructure of the polar region is different from the nonpolar region with different mole fraction of ionic liquids. Acetonitrile could increase the order of the polar regions. While with acetonitrile increasing, the orderliness of the nonpolar region increases firstly and then decreases. In relatively dilute solution, ionic liquids were dispersed to form small aggregates wrapped by acetonitrile.

  16. 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.

  17. 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, ...

  18. Fundamentals and applications of neutron diffraction. Applications 4. Crystal structure analysis of ionic conducting ceramic materials by means of neutron diffractometry

    International Nuclear Information System (INIS)

    Yashima, Masatomo

    2010-01-01

    The crystal structure and ionic diffusion path of ionic and mixed ionic-electronic conductors, which are important in a variety of applications such as fuel cells, gas sensors, catalyst and batteries, are reviewed. α-AgI has many occupational sites of mobile Ag ions. β-alumina exhibits two-dimensional Na ionic diffusion. In the fluorite-structured superionic conductors such as ceria solid solution Ce 0.93 Y 0.07 O 1.96 , bismuth oxide solid solution δ-Bi 1.4 -Yb 0.6 O 3 and copper iodide CuI, a similar curved diffusion pathway along the directions is observed. In the ionic conductors with the cubic ABO 3 perovskite-type structure such as lanthanum gallate and lanthanum cobaltite solid solutions, the mobile ions diffuses along a curved line keeping the interatomic distance between the B cation and O 2- anion to some degree. The structure and diffusion path of double-perovskite-type La 0.64 Ti 0.92 Nb 0.08 O 2.99 , K 2 NiF 4 -type(Pr 0.9 La 0.1 ) 2 (Ni 0.74 Cu 0.21 Ga 0.05 )O 4+δ , and apatite-type La 9.69 (Si 5.70 Mg 0.30 )O 26.24 are described. The structure and diffusion path of lithium-ion conductors La 0.62 Li 0.16 TiO 3 and Li 0.6 FePO 4 are also discussed. The diffusion paths of La 0.62 Li 0.16 TiO 3 and Li 0.6 FePO 4 are two- and one-dimensional, respectively. (author)

  19. 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

  20. Derivation of finite element formulation for electrochemical governing equations of ionic polymer actuators

    International Nuclear Information System (INIS)

    Kang, Sung Soo

    2013-01-01

    Ionic polymer actuators have recently attracted a great deal of interest as electroactive materials with potentials as soft actuators, sensors, artificial muscles, robotics, and microelectromechanical systems because of their numerous advantages, including low voltage requirement, high compliance, lightness, and flexibility. The platinum-plated Nafion, a perfluorosulfonic acid membrane made by Dupont, is commonly used as a polyelectrolyte in actuator applications. The bending of the ionic polymer actuators in an electric field is dominated by the electro-osmosis of hydrated ions and slow diffusion of free water molecules. The changes in hydration cause a local volumetric strain resulting in bending deformation, such as expansion and contraction. In this study, a two-dimensional finite element (FE) formulation based on the Galerkin method is derived for the governing equations describing these electrochemical responses. In addition, a three-dimensional FE deformation analysis is conducted on the bending behaviors of the platinum-plated ionic polymer actuators. Several numerical studies for ionic polymer actuators, such as plates with various electrode arrangements and disk models in electric field, are performed to confirm the validity of the proposed formulation.

  1. Theory of diffusion of rare gases in solids

    International Nuclear Information System (INIS)

    Lidiard, A.B.

    1980-01-01

    This paper reviews the basic theoretical description of the solubility and diffusion of rare gas atoms in crystalline solids. It then shows how this description can be used in conjunction with atomistic calculations to understand experimental observations. This understanding is particularly good for ionic compounds and a brief summary of the present situation is given for three main classes, namely those with the rocksalt structure, the fluorite structure and the caesium chloride structure. (author)

  2. 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.

  3. 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).

  4. Diffusing diffusivity: Rotational diffusion in two and three dimensions

    Science.gov (United States)

    Jain, Rohit; Sebastian, K. L.

    2017-06-01

    We consider the problem of calculating the probability distribution function (pdf) of angular displacement for rotational diffusion in a crowded, rearranging medium. We use the diffusing diffusivity model and following our previous work on translational diffusion [R. Jain and K. L. Sebastian, J. Phys. Chem. B 120, 3988 (2016)], we show that the problem can be reduced to that of calculating the survival probability of a particle undergoing Brownian motion, in the presence of a sink. We use the approach to calculate the pdf for the rotational motion in two and three dimensions. We also propose new dimensionless, time dependent parameters, αr o t ,2 D and αr o t ,3 D, which can be used to analyze the experimental/simulation data to find the extent of deviation from the normal behavior, i.e., constant diffusivity, and obtain explicit analytical expressions for them, within our model.

  5. Diffusion in solids

    International Nuclear Information System (INIS)

    Tiwari, G.P.; Kale, G.B.; Patil, R.V.

    1999-01-01

    The article presents a brief survey of process of diffusion in solids. It is emphasised that the essence of diffusion is the mass transfer through the atomic jumps. To begin with formal equations for diffusion coefficient are presented. This is followed by discussions on mechanisms of diffusion. Except for solutes which form interstitial solid solution, diffusion in majority of cases is mediated through exchange of sites between an atom and its neighbouring vacancy. Various vacancy parameters such as activation volume, correlation factor, mass effect etc are discussed and their role in establishing the mode of diffusion is delineated. The contribution of dislocations and grain boundaries in diffusion process is brought out. The experimental determination of different types of diffusion coefficients are described. Finally, the pervasive nature of diffusion process in number of commercial processes is outlined to show the importance of diffusion studies in materials science and technology. (author)

  6. Obtaining of lysozyme spherulitic forms at ambient temperature using pyrrolidinium octanoat as ionic liquid additive

    Directory of Open Access Journals (Sweden)

    Claudia Simona ŞTEFAN

    2012-12-01

    Full Text Available Pyrrolidinium octanoate carboxylate (Py+CnH2n+1COO-; PyO in abbreviation was used as additive for advanced crystallization of Lysozyme protein, to investigate the impact of protic ionic liquid on the protein crystal morphology. The ionic liquid was synthesized by acidic-base Brönsted neutralization, and its purity was checked by HPLC. The protein crystallization was made through the method of vapour diffusion with hanging drops. Crystallization experiments of Lysozyme with the addition of PyO were performed at 0.4 M PyO and respectively 1.6 M. The morphological of spherulitic forms of Lysozyme in aqueous solutions of PyO protic ionic liquid was investigated by optical microscopy after trials were incubated at ambient temperature (18-20°C, in various growth periods (3 days and 1 week. Hanging-drop vapour diffusion crystallization experiments with the addition of 0.4 M of PyO show that Lysozyme crystallized in type I spherulitic form. This is assumed to be a result of heterogeneous nucleation, with thin needles radially growing outwardfrom a more or less spherical particle. Hanging-drop vapour diffusioncrystallization experiments revealed that the addition of 1.6 M of PyO led to a second type of spherulitic form of the Lysozyme.

  7. 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.

  8. Modelling and simulation of diffusive processes methods and applications

    CERN Document Server

    Basu, SK

    2014-01-01

    This book addresses the key issues in the modeling and simulation of diffusive processes from a wide spectrum of different applications across a broad range of disciplines. Features: discusses diffusion and molecular transport in living cells and suspended sediment in open channels; examines the modeling of peristaltic transport of nanofluids, and isotachophoretic separation of ionic samples in microfluidics; reviews thermal characterization of non-homogeneous media and scale-dependent porous dispersion resulting from velocity fluctuations; describes the modeling of nitrogen fate and transport

  9. Random ionic mobility on blended cements exposed to aggressive environments

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, Rosario, E-mail: rosario.garcia@uam.es [Departamento de Geologia y Geoquimica, Facultad de Ciencias, Universidad Autonoma, 28049 Madrid (Spain); Rubio, Virginia [Departamento de Geografia, Facultad de Filosofia y Letras, Universidad Autonoma, 28049 Madrid (Spain); Vegas, Inigo [Labein-Tecnalia, 48160 Derio, Vizcaya (Spain); Frias, Moises [Instituto Eduardo Torroja, CSIC, c/ Serrano Galvache, 4, 28033 Madrid (Spain)

    2009-09-15

    It is known that the partial replacement of cement by pozzolanic admixtures generally leads to modifications in the diffusion rates of harmful ions. Recent research has centred on obtaining new pozzolanic materials from industrial waste and industrial by-products and on the way that such products can influence the performance of blended cements. This paper reports the behaviour of cements blended with calcined paper sludge (CPS) admixtures under exposure to two different field conditions: sea water and cyclic changes in temperature and humidity. Cement mortars were prepared with 0% and 10% paper sludge calcined at 700 deg. C. The penetration of ions within the microstructure of cement matrices was studied using X-ray diffraction (XRD) and scanning electron microscopy equipped with an energy dispersive X-ray analyser (SEM/EDX) analytical techniques. The results show that ionic mobility varies substantially according to the type of exposure and the presence of the calcined paper sludge. The incorporation of 10% CPS is shown to assist the retention and diffusion of the ions.

  10. Random ionic mobility on blended cements exposed to aggressive environments

    International Nuclear Information System (INIS)

    Garcia, Rosario; Rubio, Virginia; Vegas, Inigo; Frias, Moises

    2009-01-01

    It is known that the partial replacement of cement by pozzolanic admixtures generally leads to modifications in the diffusion rates of harmful ions. Recent research has centred on obtaining new pozzolanic materials from industrial waste and industrial by-products and on the way that such products can influence the performance of blended cements. This paper reports the behaviour of cements blended with calcined paper sludge (CPS) admixtures under exposure to two different field conditions: sea water and cyclic changes in temperature and humidity. Cement mortars were prepared with 0% and 10% paper sludge calcined at 700 deg. C. The penetration of ions within the microstructure of cement matrices was studied using X-ray diffraction (XRD) and scanning electron microscopy equipped with an energy dispersive X-ray analyser (SEM/EDX) analytical techniques. The results show that ionic mobility varies substantially according to the type of exposure and the presence of the calcined paper sludge. The incorporation of 10% CPS is shown to assist the retention and diffusion of the ions.

  11. Diffusion archeology for diffusion progression history reconstruction

    OpenAIRE

    Sefer, Emre; Kingsford, Carl

    2015-01-01

    Diffusion through graphs can be used to model many real-world processes, such as the spread of diseases, social network memes, computer viruses, or water contaminants. Often, a real-world diffusion cannot be directly observed while it is occurring — perhaps it is not noticed until some time has passed, continuous monitoring is too costly, or privacy concerns limit data access. This leads to the need to reconstruct how the present state of the diffusion came to be from partial d...

  12. On the mobility of delocalized and self-trapped positronium states in ionic crystals

    CERN Document Server

    Bondarev, I V

    2003-01-01

    The temperature dependence of the diffusivity is studied for delocalized and self-trapped positronium (Ps) atoms in ionic crystals. Detailed calculations taking into account low-temperature and inelastic scattering corrections and a Ps scattering form-factor have been performed for delocalized Ps. Low-temperature and inelastic corrections to the delocalized Ps diffusivity are shown to be essential below several tens of K, while the form-factor contribution is negligibly small up to thousand K. The mobility of self-trapped Ps is analyzed within the framework of a small polaron approach. The hopping contribution to the self-trapped Ps diffusivity is shown to be adiabatic in its physical nature. The tunnel contribution is in general not small and may turn out to be dominating even at very high temperatures. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

  13. Ionic liquid stationary phases for gas chromatography.

    Science.gov (United States)

    Poole, Colin F; Poole, Salwa K

    2011-04-01

    This article provides a summary of the development of ionic liquids as stationary phases for gas chromatography beginning with early work on packed columns that established details of the retention mechanism and established working methods to characterize selectivity differences compared with molecular stationary phases through the modern development of multi-centered cation and cross-linked ionic liquids for high-temperature applications in capillary gas chromatography. Since there are many reviews on ionic liquids dealing with all aspects of their chemical and physical properties, the emphasis in this article is placed on the role of gas chromatography played in the design of ionic liquids of low melting point, high thermal stability, high viscosity, and variable selectivity for separations. Ionic liquids provide unprecedented opportunities for extending the selectivity range and temperature-operating range of columns for gas chromatography, an area of separation science that has otherwise been almost stagnant for over a decade. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. 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.

  15. 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.

  16. Positron annihilation in solids: positronium diffusion

    International Nuclear Information System (INIS)

    Paulin, R.

    1969-04-01

    The existence of two slow components in life-time spectrum of positron annihilation in silicium, aluminium and alkaline-earth oxides powders is established. These two long mean-lives ≅ 10 -9 s and ≅ 10 -7 s result from annihilation, inside and outside the grains respectively, of ortho-positronium formed in defects present in ionic crystals investigated. Dynamic behaviour of Ps, so revealed, is analyzed in terms of diffusion in excellent agreement with experiment. Diffusion constants of the order of 10 -4 cm 2 sec -1 and mean path before annihilation from 50 to 300 Angstrom are measured. From 100 to 500 K the temperature influence upon diffusion process is effective only in SiO 2 where activation energy is found about 10 -2 eV. The p-Ps zero point energy evaluated by angular correlation gives the order of magnitude for defects dimensions and diffusion mean-time. Finally, o-Ps behaviour in space between grains, where its interaction with atmospheric gases can be only detected, is analysed. (author) [fr

  17. 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.

  18. Solid Catalyst with Ionic Liquid Layer (SCILL). A concept to improve the selectivity of selective hydrogenations

    Energy Technology Data Exchange (ETDEWEB)

    Jess, A.; Korth, W. [Bayreuth Univ. (Germany). Chair of Chemical Engineering

    2011-07-01

    Catalytic hydrogenations are important for refinery processes, petrochemical applications as well as for numerous processes of the fine chemicals industry. In some cases, hydrogenations consist of a sequence of consecutive reactions, and the desired product is the intermediate. An important goal is then a high yield and selectivity to the intermediate, if possible at a high conversion degree. The selectivity to an intermediate primarily depends on the chemical nature of the catalyst, but may also be influenced by diffusion processes. Ionic liquids (ILs) are low melting salts (< 100 C) and represent a promising solvent class. This paper focuses on the concept of a Solid Catalyst with Ionic Liquid Layer (SCILL), where the solid catalyst is coated with a thin IL layer to improve the selectivity. (orig.)

  19. Simulations of the structure and dynamics of nanoparticle-based ionic liquids

    KAUST Repository

    Hong, Bingbing

    2012-01-01

    We use molecular dynamics simulations over microsecond time scales to study the structure and dynamics of coarse-grained models for nanoparticle-based ionic liquids. The systems of interest consist of particles with charged surface groups and linear or three-arm counterions, which also act as the solvent. A comparable uncharged model of nanoparticles with tethered chains is also studied. The pair correlation functions display a rich structure resulting from the packing of cores and chains, as well as electrostatic effects. Even though electrostatic interactions between oppositely charged ions at contact are much greater than the thermal energy, we find that chain dynamics at intermediate time scales are dominated by chain hopping between core particles. The uncharged core particles with tethered chains diffuse faster than the ionic core particles. © 2012 The Royal Society of Chemistry.

  20. 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)

  1. 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?

  2. 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?

  3. 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.

  4. 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)

  5. 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

  6. Selective Ionic Transport Pathways in Phosphorene.

    Science.gov (United States)

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

    2016-04-13

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

  7. 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.

  8. Spin-diffusions and diffusive molecular dynamics

    Science.gov (United States)

    Farmer, Brittan; Luskin, Mitchell; Plecháč, Petr; Simpson, Gideon

    2017-12-01

    Metastable configurations in condensed matter typically fluctuate about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of classical molecular dynamics (MD) methods and has spurned the development of a host of approximate algorithms. One recently proposed method is diffusive MD which aims at integrating a system of ordinary differential equations describing the likelihood of occupancy by one of two species, in the case of a binary alloy, while quasistatically evolving the locations of the atoms. While diffusive MD has shown itself to be efficient and provide agreement with observations, it is fundamentally a model, with unclear connections to classical MD. In this work, we formulate a spin-diffusion stochastic process and show how it can be connected to diffusive MD. The spin-diffusion model couples a classical overdamped Langevin equation to a kinetic Monte Carlo model for exchange amongst the species of a binary alloy. Under suitable assumptions and approximations, spin-diffusion can be shown to lead to diffusive MD type models. The key assumptions and approximations include a well-defined time scale separation, a choice of spin-exchange rates, a low temperature approximation, and a mean field type approximation. We derive several models from different assumptions and show their relationship to diffusive MD. Differences and similarities amongst the models are explored in a simple test problem.

  9. 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.)

  10. 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.

  11. 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.

  12. 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.

  13. Long-time tails of time correlation functions for an ionic mixture in a magnetic field and the validity of magnetohydrodynamics

    NARCIS (Netherlands)

    Suttorp, L.G.

    1990-01-01

    Mode-coupling theory is used to determine the long-time behaviour of the Green-Kubo integrands for the heat conductivity and the diffusion coefficients of an ionic mixture in a magnetic field. It is shown that the presence of several species of particles with a different ratio of charges and masses

  14. Viscosity, Conductivity, and Electrochemical Property of Dicyanamide Ionic Liquids

    Directory of Open Access Journals (Sweden)

    Wen-Li Yuan

    2018-03-01

    Full Text Available The instructive structure-property relationships of ionic liquids (ILs can be put to task-specific design of new functionalized ILs. The dicyanamide (DCA ILs are typical CHN type ILs which are halogen free, chemical stable, low-viscous, and fuel-rich. The transport properties of DCA ionic liquids are significant for their applications as solvents, electrolytes, and hypergolic propellants. This work systematically investigates several important transport properties of four DCA ILs ([C4mim][N(CN2], [C4m2im][N(CN2], N4442[N(CN2], and N8444[N(CN2] including viscosity, conductivity, and electrochemical property at different temperatures. The melting points, temperature-dependent viscosities and conductivities reveal the structure-activity relationship of four DCA ILs. From the Walden plots, the imidazolium cations exhibit stronger cation–anion attraction than the ammonium cations. DCA ILs have relatively high values of electrochemical windows (EWs, which indicates that the DCA ILs are potential candidates for electrolytes in electrochemical applications. The cyclic voltammograms of Eu(III in these DCA ILs at GC working electrode at various temperatures 303–333 K consists of quasi-reversible waves. The electrochemical properties of the DCA ILs are also dominated by the cationic structures. The current intensity (ip, the diffusion coefficients (Do, the charge transfer rate constants (ks of Eu(III in DCA ILs all increased with the molar conductivities increased. The cationic structure-transport property relationships of DCA ILs were constructed for designing novel functionalized ILs to fulfill specific demands.

  15. Electrochemical performance of potentiodynamically deposited polyaniline electrodes in ionic liquid

    Energy Technology Data Exchange (ETDEWEB)

    Patil, Dipali S., E-mail: dipali.patilphy@gmail.com [Department of Physics, Yeungnam University, Gyeonbuk 712-749 (Korea, Republic of); Thin Film Materials Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004 (India); Pawar, S.A. [Thin Film Materials Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004 (India); Department of Materials Science and Engineering, Chonnam National University, Gwangju 500 757 (Korea, Republic of); Patil, S.K.; Salavi, P.P.; Kolekar, S.S. [Department of Chemistry, Shivaji University, Kolhapur 416 004 (India); Devan, R.S.; Ma, Y.R. [Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan (China); Kim, J.H. [Department of Materials Science and Engineering, Chonnam National University, Gwangju 500 757 (Korea, Republic of); Shin, J.C. [Department of Physics, Yeungnam University, Gyeonbuk 712-749 (Korea, Republic of); Patil, P.S., E-mail: patilps_2000@yahoo.com [Thin Film Materials Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004 (India)

    2015-10-15

    Present work reports electropolymerization of aniline onto stainless steel substrate using room temperature ionic liquid N-methyl-2-pyrrolidonium hydrogensulfate [NMP][HSO{sub 4}] by potentiodynamic electrodeposition method. To study the effect of electropolymerization cycle number on the electrochemical performance, the number of scans is varied from 1{sup st} to 5{sup th} cycle. X-ray photoelectron spectroscopy is used for the phase identification of polyaniline (PANI) films. Scanning electrochemical microscopy (SECM) was used to study the electrochemical activity of PANI films. The highest specific capacitance of 581 Fg{sup −1} and energy density of 96.6 whkg{sup −1} are obtained for the sample, deposited using four cycle. - Graphical abstract: We have synthesized PANI samples with different thickness (or deposited mass) on stainless steel as a function of deposition cycles by potentiodynamic electrodeposition in room temperature IL [NMP][HSO{sub 4}]. A globular nanostructural growth of PANI is observed over the compact background of PANI for sample P{sub 2}. The sample P{sub 4} revealed a globular structure with spongy porous morphology. This nanostructure and porous structure is useful for supercapacitor, because it reduces the diffusion resistance of the electrolyte into electrode matrix. - Highlights: • Electropolymerization of aniline using room temperature ionic liquid N-methyl-2-pyrrolidonium hydrogensulfate [NMP][HSO4]. • The highest specific capacitance of 581 Fg{sup −1} and energy density of 96.60 Whkg{sup −1} is observed for the optimized sample. • The improved specific capacitance of PANI electrode material can be used to develop high performance supercapacitor.

  16. Electrochemical performance of potentiodynamically deposited polyaniline electrodes in ionic liquid

    International Nuclear Information System (INIS)

    Patil, Dipali S.; Pawar, S.A.; Patil, S.K.; Salavi, P.P.; Kolekar, S.S.; Devan, R.S.; Ma, Y.R.; Kim, J.H.; Shin, J.C.; Patil, P.S.

    2015-01-01

    Present work reports electropolymerization of aniline onto stainless steel substrate using room temperature ionic liquid N-methyl-2-pyrrolidonium hydrogensulfate [NMP][HSO 4 ] by potentiodynamic electrodeposition method. To study the effect of electropolymerization cycle number on the electrochemical performance, the number of scans is varied from 1 st to 5 th cycle. X-ray photoelectron spectroscopy is used for the phase identification of polyaniline (PANI) films. Scanning electrochemical microscopy (SECM) was used to study the electrochemical activity of PANI films. The highest specific capacitance of 581 Fg −1 and energy density of 96.6 whkg −1 are obtained for the sample, deposited using four cycle. - Graphical abstract: We have synthesized PANI samples with different thickness (or deposited mass) on stainless steel as a function of deposition cycles by potentiodynamic electrodeposition in room temperature IL [NMP][HSO 4 ]. A globular nanostructural growth of PANI is observed over the compact background of PANI for sample P 2 . The sample P 4 revealed a globular structure with spongy porous morphology. This nanostructure and porous structure is useful for supercapacitor, because it reduces the diffusion resistance of the electrolyte into electrode matrix. - Highlights: • Electropolymerization of aniline using room temperature ionic liquid N-methyl-2-pyrrolidonium hydrogensulfate [NMP][HSO4]. • The highest specific capacitance of 581 Fg −1 and energy density of 96.60 Whkg −1 is observed for the optimized sample. • The improved specific capacitance of PANI electrode material can be used to develop high performance supercapacitor

  17. Ionic nitriding of high chromium martensitic stainless steels

    International Nuclear Information System (INIS)

    Bruhl, S.P; Charadia, R; Vaca, L.S; Cimetta, J

    2008-01-01

    Martensitic stainless steels are used in industrial applications where resistance to corrosion and mechanical resistance are needed simultaneously. These steels are normally used in tempering and annealing condition which gives them hardnesses of 500 and 600 HV (about 54 HRC). Ionic nitriding is an assisted diffusion technique that has recently been successfully applied to harden austenitic stainless steels without reducing their resistance to corrosion. The application with AISI 420 martensitic steels has not given good results yet, because in most cases, it affects their corrosion resistance. This work presents the results of the pulsed nitriding of martensitic steels with a higher chrome content, such as the M340 and M333 Boehler steels and they are compared with the same materials after tempering and annealing, without nitriding. The influence of the variations in the parameters of the process, such as the percentage of active time in the pulsed wave, partial nitrogen pressure, current density and effective tension in the microstructure, hardness and wear and corrosion resistance was studied. The microstructure was studied with an optic microscope; the wear resistance with abrasion tests following ASTM G-65 and corrosion with 100 hour long saline haze tests, in a device built according to ASTM B117. Hardness was found to rise to values of 1000 to 1350 HV in all the steels after ionic nitriding, the modified layers oscillated from 3 to 15 microns. As a result, wear resistance also increased, with differences depending on the microstructure and the thickness of the modified layer. However, corrosion resistance was not good, except in the case of the M333 steel test piece with less hardness and a less thick nitrided layer without a noticeable interphase (au)

  18. 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...

  19. 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

  20. Variation of diffusivity with the cation radii in molten salts of ...

    Indian Academy of Sciences (India)

    Abstract. A molecular dynamics study of the dependence of diffusivity of the cation on ionic radii in molten. AgI is reported. ... potential) to carry out molecular dynamics simulations on α-AgI. ..... There is no clustering of these ions. The anionic.

  1. 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.

  2. 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.

  3. 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.

  4. 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...

  5. 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....

  6. Diffusion in reactor materials

    International Nuclear Information System (INIS)

    Fedorov, G.B.; Smirnov, E.A.

    1984-01-01

    The monograph contains a brief description of the principles underlying the theory of diffusion, as well as modern methods of studying diffusion. Data on self-diffusion and diffusion of impurities in a nuclear fuel and fissionable materials (uranium, plutonium, thorium, zirconium, titanium, hafnium, niobium, molybdenum, tungsten, beryllium, etc.) is presented. Anomalous diffusion, diffusion of components, and interdiffusion in binary and ternary alloys were examined. The monograph presents the most recent reference material on diffusion. It is intended for a wide range of researchers working in the field of diffusion in metals and alloys and attempting to discover new materials for application in nuclear engineering. It will also be useful for teachers, research scholars and students of physical metallurgy

  7. Atomic diffusion and point defects in crystals. Final report. Progress report, April 1, 1956--August 31, 1972

    International Nuclear Information System (INIS)

    Slifkin, L.M.

    1972-01-01

    Studies were made to elucidate the fundamental mechanisms of point defect transport in simple metals and in crystals of the silver halides. Experiments performed include: (a) effect of composition on diffusion in Ag-Au alloys and Ag-Cd alloys; (b) effect of a vacancy flux on diffusion; (c) diffusion of solutes in aluminum and its dilute alloys; (d) dislocation effects in Cu 3 Au; (e) role of electronic structure and ionic radius in diffusion of cations in AgCl; (f) effects of ionic radius on halide impurity ion diffusion in AgCl and AgBr; (g) production of excess point defects in AgCl by deformation and by quenching; (h) the kinetics of the pinning of dislocations by point defects in AgBr crystals. (auth)

  8. Diffusion in flowing gas

    International Nuclear Information System (INIS)

    Reus, K.W.

    1979-01-01

    This thesis is concerned with the back-diffusion method of calculating the mutual diffusion coefficient of two gases. The applicability of this method for measuring diffusion coefficients at temperatures up to 1300 K is considered. A further aim of the work was to make a contribution to the description of the interatomic potential energy of noble gases at higher energies as a function of the internuclear distance. This was achieved with the measured diffusion coefficients, especially with those for high temperatures. (Auth.)

  9. Diffusion Under Geometrical Constraint

    OpenAIRE

    Ogawa, Naohisa

    2014-01-01

    Here we discus the diffusion of particles in a curved tube. This kind of transport phenomenon is observed in biological cells and porous media. To solve such a problem, we discuss the three dimensional diffusion equation with a confining wall forming a thinner tube. We find that the curvature appears in a effective diffusion coefficient for such a quasi-one-dimensional system. As an application to higher dimensional case, we discuss the diffusion in a curved surface with ...

  10. 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.

  11. Diffuse ceiling ventilation

    DEFF Research Database (Denmark)

    Zhang, Chen

    Diffuse ceiling ventilation is an innovative ventilation concept where the suspended ceiling serves as air diffuser to supply fresh air into the room. Compared with conventional ventilation systems, diffuse ceiling ventilation can significantly reduce or even eliminate draught risk due to the low...

  12. 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.

  13. 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...

  14. 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.

  15. 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.

  16. 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.

  17. 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.)

  18. 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

  19. 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...

  20. 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

  1. 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

  2. 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).

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

    Science.gov (United States)

    Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian

    2017-12-01

    We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.

  8. Thermal diffusion (1963); Diffusion thermique (1963)

    Energy Technology Data Exchange (ETDEWEB)

    Lemarechal, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1963-07-01

    This report brings together the essential principles of thermal diffusion in the liquid and gaseous phases. The macroscopic and molecular aspects of the thermal diffusion constant are reviewed, as well as the various measurement method; the most important developments however concern the operation of the CLUSIUS and DICKEL thermo-gravitational column and its applications. (author) [French] Ce rapport rassemble les principes essentiels de la diffusion thermique en phase liquide et en phase gazeuse. Les aspects macroscopique et moleculaire de la constante de diffusion thermique sont passes en revue ainsi que ses differentes methodes de mesure; mais les developpements les plus importants concernent le fonctionnement de ls colonne thermogravitationnelle de CLUSIUS et DICKEL et ses applications. (auteur)

  9. Fractional diffusion equations and anomalous diffusion

    CERN Document Server

    Evangelista, Luiz Roberto

    2018-01-01

    Anomalous diffusion has been detected in a wide variety of scenarios, from fractal media, systems with memory, transport processes in porous media, to fluctuations of financial markets, tumour growth, and complex fluids. Providing a contemporary treatment of this process, this book examines the recent literature on anomalous diffusion and covers a rich class of problems in which surface effects are important, offering detailed mathematical tools of usual and fractional calculus for a wide audience of scientists and graduate students in physics, mathematics, chemistry and engineering. Including the basic mathematical tools needed to understand the rules for operating with the fractional derivatives and fractional differential equations, this self-contained text presents the possibility of using fractional diffusion equations with anomalous diffusion phenomena to propose powerful mathematical models for a large variety of fundamental and practical problems in a fast-growing field of research.

  10. 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....

  11. 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...

  12. Diffusion in molybdenum disilicide

    International Nuclear Information System (INIS)

    Salamon, M.; Mehrer, H.

    2005-01-01

    The diffusion behaviour of the high-temperature material molybdenum disilicide (MoSi 2 ) was completely unknown until recently. In this paper we present studies of Mo self-diffusion and compare our present results with our already published studies of Si and Ge diffusion in MoSi 2 . Self-diffusion of molybdenum in monocrystalline MoSi 2 was studied by the radiotracer technique using the radioisotope 99 Mo. Deposition of the radiotracer and serial sectioning after the diffusion anneals to determine the concentration-depth profiles was performed using a sputtering device. Diffusion of Mo is a very slow process. In the entire temperature region investigated (1437 to 2173 K), the 99 Mo diffusivities in both principal directions of the tetragonal MoSi 2 crystals obey Arrhenius laws, where the diffusion perpendicular to the tetragonal axis is faster by two to three orders of magnitude than parallel to it. The activation enthalpies for diffusion perpendicular and parallel to the tetragonal axis are Q perpendicular to = 468 kJ mol -1 (4.85 eV) and Q parallel = 586 kJ mol -1 (6.07 eV), respectively. Diffusion of Si and its homologous element Ge is fast and is mediated by thermal vacancies of the Si sublattice of MoSi 2 . The diffusion of Mo is by several orders of magnitude slower than the diffusion of Si and Ge. This large difference suggests that Si and Mo diffusion are decoupled and that the diffusion of Mo likely takes place via vacancies on the Mo sublattice. (orig.)

  13. Structure, ionic Conductivity and mobile Carrier Density in Fast Ionic Conducting Chalcogenide Glasses

    International Nuclear Information System (INIS)

    Wenlong Yao

    2006-01-01

    This thesis consists of six sections. The first section gives the basic research background on the ionic conduction mechanism in glass, polarization in the glass, and the method of determining the mobile carrier density in glass. The proposed work is also included in this section. The second section is a paper that characterizes the structure of MI + M 2 S + (0.1 Ga 2 S 3 + 0.9 GeS 2 ) (M = Li, Na, K and Cs) glasses using Raman and IR spectroscopy. Since the ionic radius plays an important role in determining the ionic conductivity in glasses, the glass forming range for the addition of different alkalis into the basic glass forming system 0.1 Ga 2 S 3 + 0.9 GeS 2 was studied. The study found that the change of the alkali radius for the same nominal composition causes significant structure change to the glasses. The third section is a paper that investigates the ionic conductivity of MI + M 2 S + (0.1Ga 2 S 3 + 0.9 GeS 2 ) (M = Li, Na, K and Cs) glasses system. Corresponding to the compositional changes in these fast ionic conducting glasses, the ionic conductivity shows changes due to the induced structural changes. The ionic radius effect on the ionic conductivity in these glasses was investigated. The fourth section is a paper that examines the mobile carrier density based upon the measurements of space charge polarization. For the first time, the charge carrier number density in fast ionic conducting chalcogenide glasses was determined. The experimental impedance data were fitted using equivalent circuits and the obtained parameters were used to determine the mobile carrier density. The influence of mobile carrier density and mobility on the ionic conductivity was separated. The fifth section is a paper that studies the structures of low-alkali-content Na 2 S + B 2 S 3 (x (le) 0.2) glasses by neutron and synchrotron x-ray diffraction. Similar results were obtained both in neutron and synchrotron x-ray diffraction experiments. The results provide direct

  14. 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

  15. 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

  16. 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.

  17. 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.)

  18. [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.

  19. 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.)

  20. 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

  1. Diffusion in energy materials: Governing dynamics from atomistic modelling

    Science.gov (United States)

    Parfitt, D.; Kordatos, A.; Filippatos, P. P.; Chroneos, A.

    2017-09-01

    Understanding diffusion in energy materials is critical to optimising the performance of solid oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as they offer high efficiency for cleaner energy conversion and storage. In the present review, we highlight the insights offered by atomistic modelling of the ionic diffusion mechanisms in SOFCs and batteries and how the growing predictive capability of high-throughput modelling, together with our new ability to control compositions and microstructures, will produce advanced materials that are designed rather than chosen for a given application. The first part of the review focuses on the oxygen diffusion mechanisms in cathode and electrolyte materials for SOFCs and in particular, doped ceria and perovskite-related phases with anisotropic structures. The second part focuses on disordered oxides and two-dimensional materials as these are very promising systems for battery applications.

  2. Diffuse scattering in metallic tin polymorphs

    International Nuclear Information System (INIS)

    Wehinger, Björn; Bosak, Alexeï; Piccolboni, Giuseppe; Krisch, Michael; Refson, Keith; Chernyshov, Dmitry; Ivanov, Alexandre; Rumiantsev, Alexander

    2014-01-01

    The lattice dynamics of the metallic tin β and γ polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the β -tin structure results in unusual asymmetry of thermal diffuse scattering. Strong resemblance of the diffuse scattering intensity distribution in β and γ-tin were observed, reflecting the structural relationship between the two phases and revealing the qualitative similarity of the underlying electronic potential. The strong influence of the electron subsystem on inter-ionic interactions creates anomalies in the phonon dispersion relations. All observed features are described in great detail by the density functional perturbation theory for both β - and γ-tin at arbitrary momentum transfers. The combined approach delivers thus a complete picture of the lattice dynamics in harmonic description. (paper)

  3. Internal Diffusion-Controlled Enzyme Reaction: The Acetylcholinesterase Kinetics.

    Science.gov (United States)

    Lee, Sangyun; Kim, Ji-Hyun; Lee, Sangyoub

    2012-02-14

    Acetylcholinesterase is an enzyme with a very high turnover rate; it quenches the neurotransmitter, acetylcholine, at the synapse. We have investigated the kinetics of the enzyme reaction by calculating the diffusion rate of the substrate molecule along an active site channel inside the enzyme from atomic-level molecular dynamics simulations. In contrast to the previous works, we have found that the internal substrate diffusion is the determinant of the acetylcholinesterase kinetics in the low substrate concentration limit. Our estimate of the overall bimolecular reaction rate constant for the enzyme is in good agreement with the experimental data. In addition, the present calculation provides a reasonable explanation for the effects of the ionic strength of solution and the mutation of surface residues of the enzyme. The study suggests that internal diffusion of the substrate could be a key factor in understanding the kinetics of enzymes of similar characteristics.

  4. Diffusion of Sites versus Polymers in Polyelectrolyte Complexes and Multilayers.

    Science.gov (United States)

    Fares, Hadi M; Schlenoff, Joseph B

    2017-10-18

    It has long been assumed that the spontaneous formation of materials such as complexes and multilayers from charged polymers depends on (inter)diffusion of these polyelectrolytes. Here, we separately examine the mass transport of polymer molecules and extrinsic sites-charged polyelectrolyte repeat units balanced by counterions-within thin films of polyelectrolyte complex, PEC, using sensitive isotopic labeling techniques. The apparent diffusion coefficients of these sites within PEC films of poly(diallyldimethylammonium), PDADMA, and poly(styrenesulfonate), PSS, are at least 2 orders of magnitude faster than the diffusion of polyelectrolytes themselves. This is because site diffusion requires only local rearrangements of polyelectrolyte repeat units, placing far fewer kinetic limitations on the assembly of polyelectrolyte complexes in all of their forms. Site diffusion strongly depends on the salt concentration (ionic strength) of the environment, and diffusion of PDADMA sites is faster than that of PSS sites, accounting for the asymmetric nature of multilayer growth. Site diffusion is responsible for multilayer growth in the linear and into the exponential regimes, which explains how PDADMA can mysteriously "pass through" layers of PSS. Using quantitative relationships between site diffusion coefficient and salt concentration, conditions were identified that allowed the diffusion length to always exceed the film thickness, leading to full exponential growth over 3 orders of magnitude thickness. Both site and polymer diffusion were independent of molecular weight, suggesting that ion pairing density is a limiting factor. Polyelectrolyte complexes are examples of a broader class of dynamic bulk polymeric materials that (self-) assemble via the transport of cross-links or defects rather than actual molecules.

  5. THE PRINCIPLES OF MODELING OF DYNAMICS OF IONIC COMPOSITION OF INDOOR AIR

    Directory of Open Access Journals (Sweden)

    О. Запорожець

    2011-02-01

    Full Text Available Ionic composition of indoor air is one of the most significant physical factors of influence on human health. Nowadays research in this field  are continued, and mainly it is directed to  development of equipment for normalization of ionic composition of air and equipment for control of ionic composition of air. At  the same time researches in the field of development of  mathematical apparatus for modeling time and spatial changes of concentrations of air ions are not numerous. In the article authors proposed to use continuity equation for description of dynamics of spreading of air ions indoors. It’s transformed to linear differential equation of order 1 with usage of  simplification and transformation, and for it’s solution was used Bernoulli equation. Solution of equation shows that concentration of air ions increases with approaching  to source, that was  confirmed by experiment. Also in article is proposed to use diffusion coefficient for characterizing of spreading of air ions, it allows to get linear nonhomogenous equation of order 2. In general  results of solution of such equation correlate with experimental data satisfactorily

  6. The influence of particle size and AgNO3 concentration in the ionic exchange process on the fungicidal action of antimicrobial glass

    International Nuclear Information System (INIS)

    Mendes, E.; Piletti, R.; Barichello, T.; Oliveira, C.M.; Kniess, C.T.; Angioletto, E.; Riella, H.G.

    2012-01-01

    Antimicrobial materials have long been used as an effective means of reducing the risks posed to humans by fungi, bacteria and other microorganisms. These materials are essential in environments where cleanliness, comfort and hygiene are the predominate concerns. This work presents preliminary results for the development of a fungicidal vitreous material that is produced by the incorporation of a silver ionic specimen through ionic exchange reactions. Silver ions were incorporated into powdered glass via ionic exchange in an ionic medium containing silver species with different concentrations of AgNO 3 . The fungicidal efficiency of the samples was studied as a function of the AgNO 3 concentration and the particle size of the glass using the agar diffusion test for the microbiological analysis of the fungus species Candida albicans. The samples were examined by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). The experimental results showed that the fungicidal effect was dependent on the AgNO 3 concentration in the ionic exchange medium but was not dependent on the particle size of the glass. - Highlights: ► The fungicidal powder glass presents high potential for application as polymeric additive and others application in the medical area. ► The fungicidal effect was dependent on AgNO3 concentration, but was not dependent on the particle size of the glass. ► The XRD results show that the ionic exchange process promotes the formation of silver crystalline phases with cubic cells.

  7. Inter-atomic force constants of BaF{sub 2} by diffuse neutron scattering measurement

    Energy Technology Data Exchange (ETDEWEB)

    Sakuma, Takashi, E-mail: sakuma@mx.ibaraki.ac.jp; Makhsun,; Sakai, Ryutaro [Institute of Applied Beam Science, Ibaraki University, Mito 310-8512 (Japan); Xianglian [College of Physics and Electronics Information, Inner Mongolia University for the Nationalities, Tongliao 028043 (China); Takahashi, Haruyuki [Institute of Applied Beam Science, Ibaraki University, Hitachi 316-8511 (Japan); Basar, Khairul [Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung 40132 (Indonesia); Igawa, Naoki [Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai 319-1195 (Japan); Danilkin, Sergey A. [Bragg Institute, Australian Nuclear Science and Technology Organisation, Kirrawee DC NSW 2232 (Australia)

    2015-04-16

    Diffuse neutron scattering measurement on BaF{sub 2} crystals was performed at 10 K and 295 K. Oscillatory form in the diffuse scattering intensity of BaF{sub 2} was observed at 295 K. The correlation effects among thermal displacements of F-F atoms were obtained from the analysis of oscillatory diffuse scattering intensity. The force constants among neighboring atoms in BaF{sub 2} were determined and compared to those in ionic crystals and semiconductors.

  8. Diffuse interstellar gas in disk galaxies

    International Nuclear Information System (INIS)

    Vladilo, G.

    1989-01-01

    The physical properties of the diffuse gas in our Galaxy are reviewed and considered as a starting point for interstellar (IS) studies of disk galaxies. Attention is focussed on the atomic and ionic component, detected through radio, optical, ultraviolet (UV) and X-ray observations. The cooling and heating processes in the IS gas are briefly recalled in order to introduce current models of disk and halo gas. Observations of nearby galaxies critical to test IS models are considered, including 21-cm surveys, optical and UV absorptions of bright, extragalactic sources, and X-ray emission from hot halos. Finally, further steps necessary to develop a global model for the structure and evolution of the interstellar medium are indicated. (author)

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

    Science.gov (United States)

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

    2016-10-01

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

  10. Magneto-Ionic Control of Interfacial Magnetic Anisotorpy

    Science.gov (United States)

    Bauer, Uwe; Emori, Satoru; Beach, Geoffrey

    2014-03-01

    Voltage control of magnetism could bring about revolutionary new spintronic memory and logic devices. Here, we examine domain wall (DW) dynamics in ultrathin Co films and nanowires under the influence of a voltage applied across a gadolinium oxide gate dielectric that simultaneously acts as an oxygen ion conductor. We investigate two electrode configurations, one with a continuous gate dielectric and the other with a patterned gate dielectric which exhibits an open oxide edge right underneath the electrode perimeter. We demonstrate that the open oxide edge acts as a fast diffusion path for oxygen ions and allows voltage-induced switching of magnetic anisotropy at the nanoscale by modulating interfacial chemistry rather than charge density. At room temperature this effect is limited to the vicinity of the open oxide edge, but at a temperature of 100°C it allows complete control over magnetic anisotropy across the whole electrode area, due to higher oxygen ion mobility at elevated temperature. We then harness this novel ``magneto-ionic'' effect to create unprecedentedly strong voltage-induced anisotropy modifications of 3000 fJ/Vm and create electrically programmable DW traps with pinning strengths of 650 Oe, enough to bring to a standstill DWs travelling at speeds of at least 20 m/s. This work is supported by the National Science Foundation through grant ECCS-1128439.

  11. Thermoelectric power in ionic and electronic mixed conductors

    Energy Technology Data Exchange (ETDEWEB)

    Kamata, Masahiro; Jin-nouchi, Kenji; Esaka, Takao [Tottori Univ. (Japan). Faculty of Engineering

    1996-08-01

    In order to study the thermoelectric property of the oxide ionic and electronic mixed conductor of 10 mol% CaO-doped CeO{sub 2} (CDC), a new type of thermocell was prepared, in which platinum electrodes were embedded in the tube-type sample to diminish the large temperature gradient over the electrodes due to the local heat radiation from heating furnace. Using this thermocell, reproducible data were obtained. The thermoelectric power measured in CDC under various oxygen atmospheres (Po{sub 2}) from 1.0 to about 10{sup -15} atm showed that the sign of Seebeck coefficients changed from minus to plus. This variation of Seebeck coefficients vs. Po{sub 2} was well interpreted by considering that (1) the thermoelectric power could be a driving force to make actual and electrochemical oxygen transfer in the mixed conductor and (2) the electrode processes had limiting rates due to slow oxygen diffusion (or oxygen gas exhaustion at the cathode and evolution at the anode). (author)

  12. Durable concrete for a waste repository - Measurement of ionic ingress

    International Nuclear Information System (INIS)

    Feldman, R.F.; Beaudoin, J.J.; Philipose, K.E.

    1990-01-01

    A waste repository for the below ground disposal of low level radioactive waste is planned at Chalk River Nuclear Laboratories. It relies greatly on the durability of concrete for the required 500 year service life. A research program to design durable concrete and predict its service life is in progress. The degradation of the concrete depends to a large extent on the rate of ingress of corrosive agents. Penetration of chloride and sulfate ions are particularly relevant. Twenty mix formulations were developed to create various types and qualities of concrete, and to study their behavior in different site environmental conditions. A total of 1,000 concrete specimens are being exposed at 20C and 45C to 25 different combinations of the corrosive agents including CO 2 . Procedures to measure the ionic profiles and to determine the factors controlling diffusion of the ions in the various concretes have been developed. Results of selected concrete systems exposed to chloride and sulfate solutions for 1 year are presented and discussed in terms of pore structure and permeability parameters of the concrete

  13. Dynamic curvature sensing employing ionic-polymer–metal composite sensors

    International Nuclear Information System (INIS)

    Bahramzadeh, Yousef; Shahinpoor, Mohsen

    2011-01-01

    A dynamic curvature sensor is presented based on ionic-polymer–metal composite (IPMC) for curvature monitoring of deployable/inflatable dynamic space structures. Monitoring the curvature variation is of high importance in various engineering structures including shape monitoring of deployable/inflatable space structures in which the structural boundaries undergo a dynamic deployment process. The high sensitivity of IPMCs to the applied deformations as well as its flexibility make IPMCs a promising candidate for sensing of dynamic curvature changes. Herein, we explore the dynamic response of an IPMC sensor strip with respect to controlled curvature deformations subjected to different forms of input functions. Using a specially designed experimental setup, the voltage recovery effect, phase delay, and rate dependency of the output voltage signal of an IPMC curvature sensor are analyzed. Experimental results show that the IPMC sensor maintains the linearity, sensitivity, and repeatability required for curvature sensing. Besides, in order to describe the dynamic phenomena such as the rate dependency of the IPMC sensor, a chemo-electro-mechanical model based on the Poisson–Nernst–Planck (PNP) equation for the kinetics of ion diffusion is presented. By solving the governing partial differential equations the frequency response of the IPMC sensor is derived. The physical model is able to describe the dynamic properties of the IPMC sensor and the dependency of the signal on rate of excitations

  14. Ultramicroelectrode voltammetry and scanning electrochemical microscopy in room-temperature ionic liquid electrolytes.

    Science.gov (United States)

    Walsh, Darren A; Lovelock, Kevin R J; Licence, Peter

    2010-11-01

    The high viscosity and unusual properties of room temperature ionic liquids (RTILs) present a number of challenges when performing steady-state voltammetry and scanning electrochemical microscopy in RTILs. These include difficulties in recording steady-state currents at ultramicroelectrode surfaces due to low diffusion coefficients of redox species and problems associated with unequal diffusion coefficients of oxidised and reduced species in RTILs. In this tutorial review, we highlight the recent progress in the use of RTILs as electrolytes for ultramicroelectrode voltammetry and SECM. We describe the basic principles of ultramicroelectrode voltammetry and SECM and, using examples from the recent literature, we discuss the conditions that must be met to perform steady-state voltammetry and SECM measurements in RTILs. Finally, we briefly discuss the electrochemical insights that can be obtained from such measurements.

  15. Metric diffusion along foliations

    CERN Document Server

    Walczak, Szymon M

    2017-01-01

    Up-to-date research in metric diffusion along compact foliations is presented in this book. Beginning with fundamentals from the optimal transportation theory and the theory of foliations; this book moves on to cover Wasserstein distance, Kantorovich Duality Theorem, and the metrization of the weak topology by the Wasserstein distance. Metric diffusion is defined, the topology of the metric space is studied and the limits of diffused metrics along compact foliations are discussed. Essentials on foliations, holonomy, heat diffusion, and compact foliations are detailed and vital technical lemmas are proved to aide understanding. Graduate students and researchers in geometry, topology and dynamics of foliations and laminations will find this supplement useful as it presents facts about the metric diffusion along non-compact foliation and provides a full description of the limit for metrics diffused along foliation with at least one compact leaf on the two dimensions.

  16. 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.

  17. Heat, mass, and momentum transport model for hydrogen diffusion flames in nuclear reactor containments

    International Nuclear Information System (INIS)

    Travis, J.R.

    1985-01-01

    It is now possible to analyze the time-dependent, fully three-dimensional behavior of hydrogen diffusion flames in nuclear reactor containments. This analysis involves coupling the full Navier-Stokes equations with multi-species transport to the global chemical kinetics of hydrogen combustion. A transport equation for the subgrid scale turbulent kinetic energy density is solved to produce the time and space dependent turbulent transport coefficients. The heat transfer coefficient governing the exchange of heat between fluid computational cells adjacent to wall cells is calculated by a modified Reynolds analogy formulation. The analysis of a MARK-III containment indicates very complex flow patterns that greatly influence fluid and wall temperatures and heat fluxes. 18 refs., 24 figs

  18. 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...

  19. 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.

  20. Phytoremediation of Ionic and Methyl Mercury Pollution

    Energy Technology Data Exchange (ETDEWEB)

    Meagher, Richard B.

    2005-06-01

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

  1. 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.

  2. Correlated diffusion imaging

    International Nuclear Information System (INIS)

    Wong, Alexander; Glaister, Jeffrey; Cameron, Andrew; Haider, Masoom

    2013-01-01

    Prostate cancer is one of the leading causes of cancer death in the male population. Fortunately, the prognosis is excellent if detected at an early stage. Hence, the detection and localization of prostate cancer is crucial for diagnosis, as well as treatment via targeted focal therapy. New imaging techniques can potentially be invaluable tools for improving prostate cancer detection and localization. In this study, we introduce a new form of diffusion magnetic resonance imaging called correlated diffusion imaging, where the tissue being imaged is characterized by the joint correlation of diffusion signal attenuation across multiple gradient pulse strengths and timings. By taking into account signal attenuation at different water diffusion motion sensitivities, correlated diffusion imaging can provide improved delineation between cancerous tissue and healthy tissue when compared to existing diffusion imaging modalities. Quantitative evaluation using receiver operating characteristic (ROC) curve analysis, tissue class separability analysis, and visual assessment by an expert radiologist were performed to study correlated diffusion imaging for the task of prostate cancer diagnosis. These results are compared with that obtained using T2-weighted imaging and standard diffusion imaging (via the apparent diffusion coefficient (ADC)). Experimental results suggest that correlated diffusion imaging provide improved delineation between healthy and cancerous tissue and may have potential as a diagnostic tool for cancer detection and localization in the prostate gland. A new form of diffusion magnetic resonance imaging called correlated diffusion imaging (CDI) was developed for the purpose of aiding radiologists in cancer detection and localization in the prostate gland. Preliminary results show CDI shows considerable promise as a diagnostic aid for radiologists in the detection and localization of prostate cancer

  3. Gaseous diffusion system

    International Nuclear Information System (INIS)

    Garrett, G.A.; Shacter, J.

    1978-01-01

    A gaseous diffusion system is described comprising a plurality of diffusers connected in cascade to form a series of stages, each of the diffusers having a porous partition dividing it into a high pressure chamber and a low pressure chamber, and means for combining a portion of the enriched gas from a succeeding stage with a portion of the enriched gas from the low pressure chamber of each stage and feeding it into one extremity of the high pressure chamber thereof

  4. 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.

  5. Inpainting using airy diffusion

    Science.gov (United States)

    Lorduy Hernandez, Sara

    2015-09-01

    One inpainting procedure based on Airy diffusion is proposed, implemented via Maple and applied to some digital images. Airy diffusion is a partial differential equation with spatial derivatives of third order in contrast with the usual diffusion with spatial derivatives of second order. Airy diffusion generates the Airy semigroup in terms of the Airy functions which can be rewritten in terms of Bessel functions. The Airy diffusion can be used to smooth an image with the corresponding noise elimination via convolution. Also the Airy diffusion can be used to erase objects from an image. We build an algorithm using the Maple package ImageTools and such algorithm is tested using some images. Our results using Airy diffusion are compared with the similar results using standard diffusion. We observe that Airy diffusion generates powerful filters for image processing which could be incorporated in the usual packages for image processing such as ImageJ and Photoshop. Also is interesting to consider the possibility to incorporate the Airy filters as applications for smartphones and smart-glasses.

  6. Diffusion in compacted betonite

    International Nuclear Information System (INIS)

    Muurinen, A.; Rantanen, J.

    1985-01-01

    The objective of this report is to collect the literature bearing on the diffusion in compacted betonite, which has been suggested as possible buffer material for the disposal of spent fuel. Diffusion in a porous, water-saturated material is usually described as diffusion in the pore-water where sorption on the solid matter can delay the migration in the instationary state. There are also models which take into consideration that the sorbed molecules can also move while being sorbed. Diffusion experiments in compacted bentonite have been reported by many authors. Gases, anions, cations and actinides have been used as diffusing molecules. The report collects the results and the information on the measurement methods. On the basis of the results can be concluded that different particles possibly follow different diffusion mechanisms. The parameters which affect the diffusion seem to be for example the size, the electric charge and the sorption properties of the diffusing molecule. The report also suggest the parameters to be used in the diffusion calculation of the safety analyses of spent fuel disposal. (author)

  7. Suitability of various materials for porous filters in diffusion experiments

    Energy Technology Data Exchange (ETDEWEB)

    Aldaba, David; Vidal, Miquel; Rigol, Anna [Univ. de Barcelona (Spain). Dept. de Quimica Analitica; Glaus, Martin; Van Loon, Luc [Paul Scherrer Institut, Villigen PSI (Switzerland). Lab. for Waste Management; Leupin, Olivier [Nagra, Wettingen (Switzerland)

    2014-10-01

    The suitability of different porous materials (stainless steel, VYCOR {sup registered} glass, Al{sub 2}O{sub 3} and PEEK) for use as confining filters in diffusion experiments was evaluated by measuring the effective diffusion coefficients (D{sub e}) of neutral (HTO) and ionic solutes (Na{sup +}, Cs{sup +}, Sr{sup 2+}, Cl{sup -}, SeO{sub 4}{sup 2-}) in the materials in through-diffusion experiments. For stainless steel filters, the D{sub e} values of the target solutes correlated satisfactorily with their bulk diffusion coefficient in water (D{sub w}); thus, the diffusion process in the stainless steel filters was primarily controlled by the diffusivity of the solvated ions. For the remaining materials, the D{sub e} and D{sub w} values were also correlated for the target solutes, and the geometric factors were in the sequence: VYCOR {sup registered} glass < Al{sub 2}O{sub 3} < PEEK. Stainless steel and VYCOR {sup registered} glass were the most appropriate materials because of their high D{sub e} values, but a specific interaction of caesium with VYCOR {sup registered} glass was hypothesised because the D{sub e} values obtained for this solute were slightly higher than expected.

  8. Diffusion of Cs, Ni, Pb, Se through MX80 bentonite and Bure argilite

    International Nuclear Information System (INIS)

    Kedziorek, M.A.M.; Bourg, A.C.M.

    2010-01-01

    Document available in extended abstract form only. In order to isolate nuclear waste in repositories from the biosphere two characteristics are required from the confining environment: adsorption as high as possible and permeability as low as possible. In France, bentonite (MX80) and argillite from the Bure underground laboratories are the candidates for the near- and far-field barriers, respectively. To investigate interactive diffusive transport, we performed a series of diffusion experiments in experimental cells. 'Through' diffusion and 'in' diffusion protocols were followed and performed for a cocktail of Cs, Ni, Pb and Se, this under a variety of conditions susceptible of affecting adsorption and diffusive transport, i.e. solid density, water pH and ionic strength. For the argillite experiments the solution pH and solid density are controlled by the solid. The MX80 bentonite was pretreated according to the proposed experimental solution pH and ionic strength. The reservoirs (downstream for the 'through' diffusion experiments and upstream for the 'in' diffusion experiments were sampled at regular intervals and analyzed for the elements of interests. At the end of the experiments the solids were sliced and the elemental content analyzed. A series of results will be presented and preliminary interpretation proposed

  9. 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

  10. 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

  11. 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.

  12. Discrimination of thermal diffusivity

    NARCIS (Netherlands)

    Bergmann Tiest, W.M.; Kappers, A.M.L.

    2009-01-01

    Materials such as wood or metal which are at equal temperatures are perceived to be of different ‘coldness’ due to differences in thermal properties, such as the thermal diffusivity. The thermal diffusivity of a material is a parameter that controls the rate with which heat is extracted from the

  13. Diffusion Based Photon Mapping

    DEFF Research Database (Denmark)

    Schjøth, Lars; Fogh Olsen, Ole; Sporring, Jon

    2007-01-01

    . To address this problem we introduce a novel photon mapping algorithm based on nonlinear anisotropic diffusion. Our algorithm adapts according to the structure of the photon map such that smoothing occurs along edges and structures and not across. In this way we preserve the important illumination features......, while eliminating noise. We call our method diffusion based photon mapping....

  14. Diffusion Based Photon Mapping

    DEFF Research Database (Denmark)

    Schjøth, Lars; Olsen, Ole Fogh; Sporring, Jon

    2006-01-01

    . To address this problem we introduce a novel photon mapping algorithm based on nonlinear anisotropic diffusion. Our algorithm adapts according to the structure of the photon map such that smoothing occurs along edges and structures and not across. In this way we preserve the important illumination features......, while eliminating noise. We call our method diffusion based photon mapping....

  15. Adaptation and Cultural Diffusion.

    Science.gov (United States)

    Ormrod, Richard K.

    1992-01-01

    Explores the role of adaptation in cultural diffusion. Explains that adaptation theory recognizes the lack of independence between innovations and their environmental settings. Discusses testing and selection, modification, motivation, and cognition. Suggests that adaptation effects are pervasive in cultural diffusion but require a broader, more…

  16. Modelling of Innovation Diffusion

    Directory of Open Access Journals (Sweden)

    Arkadiusz Kijek

    2010-01-01

    Full Text Available Since the publication of the Bass model in 1969, research on the modelling of the diffusion of innovation resulted in a vast body of scientific literature consisting of articles, books, and studies of real-world applications of this model. The main objective of the diffusion model is to describe a pattern of spread of innovation among potential adopters in terms of a mathematical function of time. This paper assesses the state-of-the-art in mathematical models of innovation diffusion and procedures for estimating their parameters. Moreover, theoretical issues related to the models presented are supplemented with empirical research. The purpose of the research is to explore the extent to which the diffusion of broadband Internet users in 29 OECD countries can be adequately described by three diffusion models, i.e. the Bass model, logistic model and dynamic model. The results of this research are ambiguous and do not indicate which model best describes the diffusion pattern of broadband Internet users but in terms of the results presented, in most cases the dynamic model is inappropriate for describing the diffusion pattern. Issues related to the further development of innovation diffusion models are discussed and some recommendations are given. (original abstract

  17. Thermal diffusion (1963)

    International Nuclear Information System (INIS)

    Lemarechal, A.

    1963-01-01

    This report brings together the essential principles of thermal diffusion in the liquid and gaseous phases. The macroscopic and molecular aspects of the thermal diffusion constant are reviewed, as well as the various measurement method; the most important developments however concern the operation of the CLUSIUS and DICKEL thermo-gravitational column and its applications. (author) [fr

  18. Diffusion of Botulinum Toxins

    Directory of Open Access Journals (Sweden)

    Matthew A. Brodsky

    2012-08-01

    Full Text Available Background: It is generally agreed that diffusion of botulinum toxin occurs, but the extent of the spread and its clinical importance are disputed. Many factors have been suggested to play a role but which have the most clinical relevance is a subject of much discussion.Methods: This review discusses the variables affecting diffusion, including protein composition and molecular size as well as injection factors (e.g., volume, dose, injection method. It also discusses data on diffusion from comparative studies in animal models and human clinical trials that illustrate differences between the available botulinum toxin products (onabotulinumtoxinA, abobotulinumtoxinA, incobotulinumtoxinA, and rimabotulinumtoxinB.Results: Neither molecular weight nor the presence of complexing proteins appears to affect diffusion; however, injection volume, concentration, and dose all play roles and are modifiable. Both animal and human studies show that botulinum toxin products are not interchangeable, and that some products are associated with greater diffusion and higher rates of diffusion-related adverse events than others.Discussion: Each of the botulinum toxins is a unique pharmacologic entity. A working knowledge of the different serotypes is essential to avoid unwanted diffusion-related adverse events. In addition, clinicians should be aware that the factors influencing diffusion may range from properties intrinsic to the drug to accurate muscle selection as well as dilution, volume, and dose injected.

  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