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

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

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.

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.

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

Diffusion layer modeling for condensation with multi-component noncondensable gases

International Nuclear Information System (INIS)

Peterson, P.F.

1999-01-01

Many condensation problems involving noncondensable gases have multiple noncondensable species, for example air (with nitrogen, oxygen, and other gases); and other problems where light gases like hydrogen may mix with heavier gases like nitrogen. Particularly when the binary mass diffusion coefficients of the noncondensable species are substantially different, the noncondensable species tend to segregate in the condensation boundary layer. This paper presents a fundamental analysis of the mass transport with multiple noncondensable species, identifying a simple method to calculate an effective mass diffusion coefficient that can be used with the simple diffusion layer model, and discusses in detail the effects of using mass and mole based quantities, and various simplifying approximations, on predicted condensation rates. The results are illustrated with quantitative examples to demonstrate the potential importance of multi-component noncondensable gas effects

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.

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

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.

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

Dynamic dielectrophoresis model of multi-phase ionic fluids.

Directory of Open Access Journals (Sweden)

Ying Yan

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

Dynamic dielectrophoresis model of multi-phase ionic fluids.

Science.gov (United States)

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

2015-01-01

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

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...

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...

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.

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.

Multi-Scale Simulation of High Energy Density Ionic Liquids

National Research Council Canada - National Science Library

Voth, Gregory A

2007-01-01

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

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

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.

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

Science.gov (United States)

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

2017-09-01

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

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)

Meredys, a multi-compartment reaction-diffusion simulator using multistate realistic molecular complexes

Directory of Open Access Journals (Sweden)

Le Novère Nicolas

2010-03-01

Full Text Available Abstract Background Most cellular signal transduction mechanisms depend on a few molecular partners whose roles depend on their position and movement in relation to the input signal. This movement can follow various rules and take place in different compartments. Additionally, the molecules can form transient complexes. Complexation and signal transduction depend on the specific states partners and complexes adopt. Several spatial simulator have been developed to date, but none are able to model reaction-diffusion of realistic multi-state transient complexes. Results Meredys allows for the simulation of multi-component, multi-feature state molecular species in two and three dimensions. Several compartments can be defined with different diffusion and boundary properties. The software employs a Brownian dynamics engine to simulate reaction-diffusion systems at the reactive particle level, based on compartment properties, complex structure, and hydro-dynamic radii. Zeroth-, first-, and second order reactions are supported. The molecular complexes have realistic geometries. Reactive species can contain user-defined feature states which can modify reaction rates and outcome. Models are defined in a versatile NeuroML input file. The simulation volume can be split in subvolumes to speed up run-time. Conclusions Meredys provides a powerful and versatile way to run accurate simulations of molecular and sub-cellular systems, that complement existing multi-agent simulation systems. Meredys is a Free Software and the source code is available at http://meredys.sourceforge.net/.

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

Science.gov (United States)

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

2017-02-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-02-01

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

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.

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

KAUST Repository

Odent, Jeremy

2017-06-12

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

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

KAUST Repository

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

2017-01-01

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

Matrix diffusion of simple cations, anions, and neutral species in fractured crystalline rocks

International Nuclear Information System (INIS)

Sato, Haruo

1999-01-01

The diffusion of radionuclides into the pore spaces of a rock matrix and the pore properties in fractured crystalline rocks were studied. The work concentrated on the predominant water-conducting fracture system in the host granodiorite of the Kamaishi In Situ Test Site, which consists of fracture fillings and altered grandodiorite. Through-diffusion experiments to obtain effective and apparent diffusion coefficients (De and Da, respectively) for Na + , Cs + , HTO, Cl - , and SeO 3 2- as a function of ionic charge were conducted through the fracture fillings and altered and intact granodiorite. The total porosity φ, density, pore-size distribution, and specific surface area of the pores of the rocks were also determined by a water saturation method and Hg porosimetry. The average φ is, in the order from highest to lowest, as follows: fracture fillings (5.6%) greater than altered granodiorite (3.2%) greater than intact granodiorite (2.3%), and gradually it decreases into the matrix. The pore sizes of the intact and altered granodiorite range from 10 nm to 200 microm, and the fracture fillings from 50 nm to 200 microm, but almost all pores are found around 0.1 and 200 microm in the fracture fillings. The De values for all species are in the following order: fracture fillings greater than altered granodiorite greater than intact granodiorite, as with the rock porosity. In addition. no effect of ionic charge on De is found. No significant dependence for Da values on the rock porosity is found. The formation factors FF and geometric factors G of the rocks were evaluated by normalizing the free water diffusion coefficient Do for each species. The FF decreased with decreasing rock porosity, and an empirical equation for the rock porosity was derived to be FF = φ 1.57±0.02 . The G values showed a tendency to slightly decrease with decreasing rock porosity, but they were approximately constant (0.12 to 0.19) in this porosity range. This indicates that accessible pores

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

International Nuclear Information System (INIS)

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

2010-01-01

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

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

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.

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.

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.

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.)

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.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-05-23

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

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

International Nuclear Information System (INIS)

Praveen, D.; Damle, Ramakrishna

2016-01-01

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

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

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

Diffusion of multiple species with excluded-volume effects

KAUST Repository

Bruna, Maria; Chapman, S. Jonathan

2012-01-01

Stochastic models of diffusion with excluded-volume effects are used to model many biological and physical systems at a discrete level. The average properties of the population may be described by a continuum model based on partial differential equations. In this paper we consider multiple interacting subpopulations/species and study how the inter-species competition emerges at the population level. Each individual is described as a finite-size hard core interacting particle undergoing Brownian motion. The link between the discrete stochastic equations of motion and the continuum model is considered systematically using the method of matched asymptotic expansions. The system for two species leads to a nonlinear cross-diffusion system for each subpopulation, which captures the enhancement of the effective diffusion rate due to excluded-volume interactions between particles of the same species, and the diminishment due to particles of the other species. This model can explain two alternative notions of the diffusion coefficient that are often confounded, namely collective diffusion and self-diffusion. Simulations of the discrete system show good agreement with the analytic results. © 2012 American Institute of Physics.

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.

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

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.

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.

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.

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

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.

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.}

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.

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

DEFF Research Database (Denmark)

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

2015-01-01

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

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...

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

Diffusion of elements and vacancies in multi-component systems

Czech Academy of Sciences Publication Activity Database

Fischer, F. D.; Svoboda, Jiří

2014-01-01

Roč. 60, MAR (2014), s. 338-367 ISSN 0079-6425 Institutional support: RVO:68081723 Keywords : multi-component diffusion * vacancy activity * manning theory * stress-driven diffusion Subject RIV: BJ - Thermodynamics Impact factor: 27.417, year: 2014

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.

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

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)

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

International Nuclear Information System (INIS)

Hatami, M. M.

2015-01-01

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

Diffusion in crystalline rocks of some sorbing and nonsorbing species

International Nuclear Information System (INIS)

Skagius, K.; Neretnieks, I.

1983-01-01

Laboratory experiments to determine the sorption and the rate of diffusion of cesium and strontium in pieces of granite have been performed. The effective diffusivity, D sub (p) x E sub (p) was found to be 1 - 2 x 10 - 12 m 2 /s for both cesium and strontium. The diffusion of non-sorbing species in granites and other rock materials have been studied in laboratory scale. The non-sorbing species were iodide, tritiated water, Cr-EDTA and Uranine. In granites the effective diffusivities were determined to be 0.7-1.3 x 10 - 13 m 2 /s for iodide and 1.3 - 1.8 x 10 - 13 m 2 /s for tritiated water. Electrical resistivity measurements in salt water saturated rock cores have been performed. The resistivity is measured in the saturated core and in the salt solution with which the core has been saturated. The ratio between these two resistivities has a direct relation to the ratio of the effective diffusivity for a component in the rock material and the diffusivity in free water for the same component. The results from the electrical resistivity measurements and the experiments with diffusion of non-sorbing species are in fair agreement. The effective diffusivity for cesium and strontium (sorbing species) are, however, more than ten times higher than expected from the results of diffusion of non-sorbing species and the electrical resistivity measurements. This is interpreted as an effect of surface diffusion. (Authors)

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

International Nuclear Information System (INIS)

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

2002-01-01

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

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

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

GRIZZLY Model of Multi-Reactive Species Diffusion, Moisture/Heat Transfer and Alkali-Silica Reaction for Simulating Concrete Aging and Degradation

Energy Technology Data Exchange (ETDEWEB)

Huang, Hai [Idaho National Lab. (INL), Idaho Falls, ID (United States); Spencer, Benjamin W. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Cai, Guowei [Vanderbilt Univ., Nashville, TN (United States)

2015-09-01

Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document the progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture

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

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.

Multi-compartment microscopic diffusion imaging

OpenAIRE

Kaden, Enrico; Kelm, Nathaniel D.; Carson, Robert P.; Does, Mark D.; Alexander, Daniel C.

2016-01-01

This paper introduces a multi-compartment model for microscopic diffusion anisotropy imaging. The aim is to estimate microscopic features specific to the intra- and extra-neurite compartments in nervous tissue unconfounded by the effects of fibre crossings and orientation dispersion, which are ubiquitous in the brain. The proposed MRI method is based on the Spherical Mean Technique (SMT), which factors out the neurite orientation distribution and thus provides direct estimates of the microsco...

NUMERICAL METHODS FOR SOLVING THE MULTI-TERM TIME-FRACTIONAL WAVE-DIFFUSION EQUATION.

Science.gov (United States)

Liu, F; Meerschaert, M M; McGough, R J; Zhuang, P; Liu, Q

2013-03-01

In this paper, the multi-term time-fractional wave-diffusion equations are considered. The multi-term time fractional derivatives are defined in the Caputo sense, whose orders belong to the intervals [0,1], [1,2), [0,2), [0,3), [2,3) and [2,4), respectively. Some computationally effective numerical methods are proposed for simulating the multi-term time-fractional wave-diffusion equations. The numerical results demonstrate the effectiveness of theoretical analysis. These methods and techniques can also be extended to other kinds of the multi-term fractional time-space models with fractional Laplacian.

NUMERICAL METHODS FOR SOLVING THE MULTI-TERM TIME-FRACTIONAL WAVE-DIFFUSION EQUATION

OpenAIRE

Liu, F.; Meerschaert, M.M.; McGough, R.J.; Zhuang, P.; Liu, Q.

2013-01-01

In this paper, the multi-term time-fractional wave-diffusion equations are considered. The multi-term time fractional derivatives are defined in the Caputo sense, whose orders belong to the intervals [0,1], [1,2), [0,2), [0,3), [2,3) and [2,4), respectively. Some computationally effective numerical methods are proposed for simulating the multi-term time-fractional wave-diffusion equations. The numerical results demonstrate the effectiveness of theoretical analysis. These methods and technique...

Analytical performance bounds for multi-tensor diffusion-MRI.

Science.gov (United States)

Ahmed Sid, Farid; Abed-Meraim, Karim; Harba, Rachid; Oulebsir-Boumghar, Fatima

2017-02-01

To examine the effects of MR acquisition parameters on brain white matter fiber orientation estimation and parameter of clinical interest in crossing fiber areas based on the Multi-Tensor Model (MTM). We compute the Cramér-Rao Bound (CRB) for the MTM and the parameter of clinical interest such as the Fractional Anisotropy (FA) and the dominant fiber orientations, assuming that the diffusion MRI data are recorded by a multi-coil, multi-shell acquisition system. Considering the sum-of-squares method for the reconstructed magnitude image, we introduce an approximate closed-form formula for Fisher Information Matrix that has the simplicity and easy interpretation advantages. In addition, we propose to generalize the FA and the mean diffusivity to the multi-tensor model. We show the application of the CRB to reduce the scan time while preserving a good estimation precision. We provide results showing how the increase of the number of acquisition coils compensates the decrease of the number of diffusion gradient directions. We analyze the impact of the b-value and the Signal-to-Noise Ratio (SNR). The analysis shows that the estimation error variance decreases with a quadratic rate with the SNR, and that the optimum b-values are not unique but depend on the target parameter, the context, and eventually the target cost function. In this study we highlight the importance of choosing the appropriate acquisition parameters especially when dealing with crossing fiber areas. We also provide a methodology for the optimal tuning of these parameters using the CRB. Copyright © 2016 Elsevier Inc. All rights reserved.

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

Energy Technology Data Exchange (ETDEWEB)

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

2002-12-01

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

Application of the multi-rate diffusion approach in tracer test studies at Aespoe HRL. Final report

International Nuclear Information System (INIS)

Haggerty, R.

1999-11-01

This report summarizes an investigation into heterogeneous diffusivity and associated parameters within granitic rocks at the Aespoe Hard Rock Laboratory (HRL). Our tasks for this investigation were: (1) to assess the potential for either anomalous or multi-rate diffusion within Aespoe rocks; (2) to evaluate existing data relating to anomalous and multi-rate diffusion within Aespoe rocks; (3) to perform scoping calculations in support of a Long Term Diffusion Experiment (LTDE) design; and (4) to begin developing a mathematical and computer model for solute advection in the presence of anomalous matrix diffusion. In addition to carrying out these tasks, we also report on (5) the late-time behavior of breakthrough curves. First, in regard to the potential for anomalous and multi-rate diffusion and analyses of existing data, we find that (1) in a literature review of 100 column experiments in various types of rock and sediment, rate coefficients decrease with experimental observation time. This is precisely what would be expected of both multi-rate and anomalous diffusion. (2) Three sets of through-diffusion experiments in Fenno-Scandian granitic rock found decreasing effective diffusivity, D e , with sample length, while one set did not. (3) Based on diffusivity and sorption data, and speculation on matrix block size variability, the total variability of D a /a 2 may reasonably be expected to exceed 4 orders of magnitude. (4) Analyses of two-well tracer data completed to date are ambiguous with respect to multi-rate diffusion. Analyses of TRUE data are currently underway and may support multi-rate diffusion. Second, in regard to the potential consequences of multi-rate and anomalous diffusion on nuclear waste disposal, we found the following key points: (1) No single value of diffusivity can represent the diffusion process at all time- or length-scales if diffusion is truly anomalous, while a single value of diffusivity will represent diffusion adequately for some

Application of the multi-rate diffusion approach in tracer test studies at Aespoe HRL. Final report

Energy Technology Data Exchange (ETDEWEB)

Haggerty, R. [Oregon State Univ., Corvallis, OR (United States). Dept. of Geosciences

1999-11-01

This report summarizes an investigation into heterogeneous diffusivity and associated parameters within granitic rocks at the Aespoe Hard Rock Laboratory (HRL). Our tasks for this investigation were: (1) to assess the potential for either anomalous or multi-rate diffusion within Aespoe rocks; (2) to evaluate existing data relating to anomalous and multi-rate diffusion within Aespoe rocks; (3) to perform scoping calculations in support of a Long Term Diffusion Experiment (LTDE) design; and (4) to begin developing a mathematical and computer model for solute advection in the presence of anomalous matrix diffusion. In addition to carrying out these tasks, we also report on (5) the late-time behavior of breakthrough curves. First, in regard to the potential for anomalous and multi-rate diffusion and analyses of existing data, we find that (1) in a literature review of 100 column experiments in various types of rock and sediment, rate coefficients decrease with experimental observation time. This is precisely what would be expected of both multi-rate and anomalous diffusion. (2) Three sets of through-diffusion experiments in Fenno-Scandian granitic rock found decreasing effective diffusivity, D{sub e}, with sample length, while one set did not. (3) Based on diffusivity and sorption data, and speculation on matrix block size variability, the total variability of D{sub a}/a{sup 2} may reasonably be expected to exceed 4 orders of magnitude. (4) Analyses of two-well tracer data completed to date are ambiguous with respect to multi-rate diffusion. Analyses of TRUE data are currently underway and may support multi-rate diffusion. Second, in regard to the potential consequences of multi-rate and anomalous diffusion on nuclear waste disposal, we found the following key points: (1) No single value of diffusivity can represent the diffusion process at all time- or length-scales if diffusion is truly anomalous, while a single value of diffusivity will represent diffusion

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....

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...

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.

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.

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

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

Directory of Open Access Journals (Sweden)

Kyo-Il Kim

2009-08-01

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

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

Science.gov (United States)

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

2017-12-14

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

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

Science.gov (United States)

Farina, Robert M.

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

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

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

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

NARCIS (Netherlands)

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

2016-01-01

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

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

KAUST Repository

Kou, Jisheng; Sun, Shuyu

2016-01-01

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic

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.

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.

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

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

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.

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.

Multi-responsive ionic liquid emulsions stabilized by microgels

NARCIS (Netherlands)

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

2014-01-01

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

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.

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.

Modeling of electromigration salt removal methods in building materials

DEFF Research Database (Denmark)

Johannesson, Björn; Ottosen, Lisbeth M.

2008-01-01

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

Coupled diffusion of two species in a slab with an eroding boundary

International Nuclear Information System (INIS)

Leite, S.B.; Ozisik, M.N.; Verghese, K.

1981-01-01

The diffusion of two interchangeable species in a medium with an eroding boundary is analyzed by modeling the problem as the solution of two diffusion equations coupled at the source term for a slab with a moving boundary. Formal solutions are developed for the concentration of the two species as a function of time and position in the slab for arbitrary initial distributions of the diffusing species, arbitrary sources within the medium and boundary conditions of the third kind at the bounding surfaces. It is shown with an illustrative example, that the resulting coupled integral equations for the species can be solved very efficiently by an approach employing both a lower- and upper-bound starting function for the concentrations. (author)

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

Science.gov (United States)

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

2017-04-15

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

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.

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

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

PIV measurements in a compact return diffuser under multi-conditions

Science.gov (United States)

Zhou, L.; Lu, W. G.; Shi, W. D.

2013-12-01

Due to the complex three-dimensional geometries of impellers and diffusers, their design is a delicate and difficult task. Slight change could lead to significant changes in hydraulic performance and internal flow structure. Conversely, the grasp of the pump's internal flow pattern could benefit from pump design improvement. The internal flow fields in a compact return diffuser have been investigated experimentally under multi-conditions. A special Particle Image Velocimetry (PIV) test rig is designed, and the two-dimensional PIV measurements are successfully conducted in the diffuser mid-plane to capture the complex flow patterns. The analysis of the obtained results has been focused on the flow structure in diffuser, especially under part-load conditions. The vortex and recirculation flow patterns in diffuser are captured and analysed accordingly. Strong flow separation and back flow appeared at the part-load flow rates. Under the design and over-load conditions, the flow fields in diffuser are uniform, and the flow separation and back flow appear at the part-load flow rates, strong back flow is captured at one diffuser passage under 0.2Qdes.

A network thermodynamic method for numerical solution of the Nernst-Planck and Poisson equation system with application to ionic transport through membranes.

Science.gov (United States)

Horno, J; González-Caballero, F; González-Fernández, C F

1990-01-01

Simple techniques of network thermodynamics are used to obtain the numerical solution of the Nernst-Planck and Poisson equation system. A network model for a particular physical situation, namely ionic transport through a thin membrane with simultaneous diffusion, convection and electric current, is proposed. Concentration and electric field profiles across the membrane, as well as diffusion potential, have been simulated using the electric circuit simulation program, SPICE. The method is quite general and extremely efficient, permitting treatments of multi-ion systems whatever the boundary and experimental conditions may be.

Delay-induced wave instabilities in single-species reaction-diffusion systems

Science.gov (United States)

Otto, Andereas; Wang, Jian; Radons, Günter

2017-11-01

The Turing (wave) instability is only possible in reaction-diffusion systems with more than one (two) components. Motivated by the fact that a time delay increases the dimension of a system, we investigate the presence of diffusion-driven instabilities in single-species reaction-diffusion systems with delay. The stability of arbitrary one-component systems with a single discrete delay, with distributed delay, or with a variable delay is systematically analyzed. We show that a wave instability can appear from an equilibrium of single-species reaction-diffusion systems with fluctuating or distributed delay, which is not possible in similar systems with constant discrete delay or without delay. More precisely, we show by basic analytic arguments and by numerical simulations that fast asymmetric delay fluctuations or asymmetrically distributed delays can lead to wave instabilities in these systems. Examples, for the resulting traveling waves are shown for a Fisher-KPP equation with distributed delay in the reaction term. In addition, we have studied diffusion-induced instabilities from homogeneous periodic orbits in the same systems with variable delay, where the homogeneous periodic orbits are attracting resonant periodic solutions of the system without diffusion, i.e., periodic orbits of the Hutchinson equation with time-varying delay. If diffusion is introduced, standing waves can emerge whose temporal period is equal to the period of the variable delay.

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...

Multi-level iteration optimization for diffusive critical calculation

International Nuclear Information System (INIS)

Li Yunzhao; Wu Hongchun; Cao Liangzhi; Zheng Youqi

2013-01-01

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

Clinical application of multi-shot diffusion EPI in neurological disease

International Nuclear Information System (INIS)

Ishihara, Tetsuya; Hirata, Koichi; Kubo, Jin; Yamazaki, Kaoru; Sato, Toshihiko

1998-01-01

Using the multi-shot EPI method we investigated the clinical application of diffusion weighted imaging (DWI) in the diagnosis of neurological disease. The multi-shot method provided better susceptibility artifact-free DWI than the single-shot method particularly in the region of the posterior cranial fossa. DWI using the multi-shot EPI method readily shows the pyramidal tract extending from the internal capsule to the brainstems which is inaccessible by the conventional single-shot EPI method, and providing three-dimensional and distinct images of pyramidal tract changes in amyotrophic lateral sclerosis or cerebral infarction with pyramidal tract disturbance. Our findings suggest that the use of DWI with the multi-shot EPI method would provide a technique for the easy diagnosis and evaluation of various neurological diseases. (author)

Clinical application of multi-shot diffusion EPI in neurological disease

Energy Technology Data Exchange (ETDEWEB)

Ishihara, Tetsuya; Hirata, Koichi; Kubo, Jin; Yamazaki, Kaoru [Dokkyo Univ., Mibu, Tochigi (Japan). School of Medicine; Sato, Toshihiko

1998-05-01

Using the multi-shot EPI method we investigated the clinical application of diffusion weighted imaging (DWI) in the diagnosis of neurological disease. The multi-shot method provided better susceptibility artifact-free DWI than the single-shot method particularly in the region of the posterior cranial fossa. DWI using the multi-shot EPI method readily shows the pyramidal tract extending from the internal capsule to the brainstems which is inaccessible by the conventional single-shot EPI method, and providing three-dimensional and distinct images of pyramidal tract changes in amyotrophic lateral sclerosis or cerebral infarction with pyramidal tract disturbance. Our findings suggest that the use of DWI with the multi-shot EPI method would provide a technique for the easy diagnosis and evaluation of various neurological diseases. (author)

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.

Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles

Science.gov (United States)

Pfrang, C.; Shiraiwa, M.; Pöschl, U.

2011-07-01

Recent experimental evidence underlines the importance of reduced diffusivity in amorphous semi-solid or glassy atmospheric aerosols. This paper investigates the impact of diffusivity on the ageing of multi-component reactive organic particles approximating atmospheric cooking aerosols. We apply and extend the recently developed KM-SUB model in a study of a 12-component mixture containing oleic and palmitoleic acids. We demonstrate that changes in the diffusivity may explain the evolution of chemical loss rates in ageing semi-solid particles, and we resolve surface and bulk processes under transient reaction conditions considering diffusivities altered by oligomerisation. This new model treatment allows prediction of the ageing of mixed organic multi-component aerosols over atmospherically relevant timescales and conditions. We illustrate the impact of changing diffusivity on the chemical half-life of reactive components in semi-solid particles, and we demonstrate how solidification and crust formation at the particle surface can affect the chemical transformation of organic aerosols.

Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles

Directory of Open Access Journals (Sweden)

C. Pfrang

2011-07-01

Full Text Available Recent experimental evidence underlines the importance of reduced diffusivity in amorphous semi-solid or glassy atmospheric aerosols. This paper investigates the impact of diffusivity on the ageing of multi-component reactive organic particles approximating atmospheric cooking aerosols. We apply and extend the recently developed KM-SUB model in a study of a 12-component mixture containing oleic and palmitoleic acids. We demonstrate that changes in the diffusivity may explain the evolution of chemical loss rates in ageing semi-solid particles, and we resolve surface and bulk processes under transient reaction conditions considering diffusivities altered by oligomerisation. This new model treatment allows prediction of the ageing of mixed organic multi-component aerosols over atmospherically relevant timescales and conditions. We illustrate the impact of changing diffusivity on the chemical half-life of reactive components in semi-solid particles, and we demonstrate how solidification and crust formation at the particle surface can affect the chemical transformation of organic aerosols.

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].

PIV measurements in a compact return diffuser under multi-conditions

International Nuclear Information System (INIS)

Zhou, L; Lu, W G; Shi, W D

2013-01-01

Due to the complex three-dimensional geometries of impellers and diffusers, their design is a delicate and difficult task. Slight change could lead to significant changes in hydraulic performance and internal flow structure. Conversely, the grasp of the pump's internal flow pattern could benefit from pump design improvement. The internal flow fields in a compact return diffuser have been investigated experimentally under multi-conditions. A special Particle Image Velocimetry (PIV) test rig is designed, and the two-dimensional PIV measurements are successfully conducted in the diffuser mid-plane to capture the complex flow patterns. The analysis of the obtained results has been focused on the flow structure in diffuser, especially under part-load conditions. The vortex and recirculation flow patterns in diffuser are captured and analysed accordingly. Strong flow separation and back flow appeared at the part-load flow rates. Under the design and over-load conditions, the flow fields in diffuser are uniform, and the flow separation and back flow appear at the part-load flow rates, strong back flow is captured at one diffuser passage under 0.2Q des

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...

Impurity effects on ionic-liquid-based supercapacitors

International Nuclear Information System (INIS)

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

2016-01-01

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

Impurity effects on ionic-liquid-based supercapacitors

Science.gov (United States)

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

2017-02-01

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

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

Science.gov (United States)

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

2017-04-01

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

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.

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

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

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.

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

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

On multi-spectral quantitative photoacoustic tomography in diffusive regime

International Nuclear Information System (INIS)

Bal, Guillaume; Ren, Kui

2012-01-01

The objective of quantitative photoacoustic tomography (qPAT) is to reconstruct the diffusion, absorption and Grüneisen thermodynamic coefficients of heterogeneous media from knowledge of the interior absorbed radiation. It has been shown in Bal and Ren (2011 Inverse Problems 27 075003), based on diffusion theory, that with data acquired at one given wavelength, all three coefficients cannot be reconstructed uniquely. In this work, we study the multi-spectral qPAT problem and show that when multiple wavelength data are available, all coefficients can be reconstructed simultaneously under minor prior assumptions. Moreover, the reconstructions are shown to be very stable. We present some numerical simulations that support the theoretical results. (paper)

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.

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

Science.gov (United States)

Kou, Jisheng; Sun, Shuyu

2016-08-01

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young-Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young-Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young-Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

KAUST Repository

Kou, Jisheng

2016-05-10

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young-Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young-Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young-Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests

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.

Efficient Exciton Diffusion and Resonance-Energy Transfer in Multi-Layered Organic Epitaxial Nanofibers

DEFF Research Database (Denmark)

Tavares, Luciana; Cadelano, Michele; Quochi, Francesco

2015-01-01

Multi-layered epitaxial nanofibers are exemplary model systems for the study of exciton dynamics and lasing in organic materials due to their well-defined morphology, high luminescence efficiencies, and color tunability. We resort to temperature-dependent cw and picosecond photoluminescence (PL......) spectroscopy to quantify exciton diffusion and resonance-energy transfer (RET) processes in multi-layered nanofibers consisting of alternating layers of para-hexaphenyl (p6P) and α-sexithiophene (6T), serving as exciton donor and acceptor material, respectively. The high probability for RET processes...... is confirmed by Quantum Chemical calculations. The activation energy for exciton diffusion in p6P is determined to be as low as 19 meV, proving p6P epitaxial layers also as a very suitable donor material system. The small activation energy for exciton diffusion of the p6P donor material, the inferred high p6P...

Comparison of Biomarkers in Transgenic Alzheimer Rats Using Multi-shell Diffusion MRI

OpenAIRE

Fick , Rutger ,; Daianu , Madelaine; Pizzolato , Marco; Wassermann , Demian; Jacobs , Russel E.; Thompson , Paul M.; Town , Terrence; Deriche , Rachid

2016-01-01

International audience; In this study, we assessed the evolution of diffusion MRI (dMRI) derived markers from different white matter models as progressive neurodegeneration occurs in transgenic Alzheimer rats (TgF344-AD) at 10, 15 and 24 months. We compared biomarkers reconstructed from Diffusion Tensor Imaging (DTI), Neurite Orientation Dispersion and Density Imaging (NODDI) and Mean Apparent Propagator (MAP)-MRI in the hippocampus, cingulate cortex and corpus callosum using multi-shell dMRI...

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.

Behavior of ionic species in biomolecular reactions

International Nuclear Information System (INIS)

Seki, Hiroyuki

1974-01-01

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

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

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.

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

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

Approximate series solution of multi-dimensional, time fractional-order (heat-like) diffusion equations using FRDTM.

Science.gov (United States)

Singh, Brajesh K; Srivastava, Vineet K

2015-04-01

The main goal of this paper is to present a new approximate series solution of the multi-dimensional (heat-like) diffusion equation with time-fractional derivative in Caputo form using a semi-analytical approach: fractional-order reduced differential transform method (FRDTM). The efficiency of FRDTM is confirmed by considering four test problems of the multi-dimensional time fractional-order diffusion equation. FRDTM is a very efficient, effective and powerful mathematical tool which provides exact or very close approximate solutions for a wide range of real-world problems arising in engineering and natural sciences, modelled in terms of differential equations.

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

Communication: Stiff and soft nano-environments and the "Octopus Effect" are the crux of ionic liquid structural and dynamical heterogeneity

Science.gov (United States)

Daly, Ryan P.; Araque, Juan C.; Margulis, Claudio J.

2017-08-01

In a recent set of articles [J. C. Araque et al., J. Phys. Chem. B 119(23), 7015-7029 (2015) and J. C. Araque et al., J. Chem. Phys. 144, 204504 (2016)], we proposed the idea that for small neutral and charged solutes dissolved in ionic liquids, deviation from simple hydrodynamic predictions in translational and rotational dynamics can be explained in terms of diffusion through nano-environments that are stiff (high electrostriction, charge density, and number density) and others that are soft (charge depleted). The current article takes a purely solvent-centric approach in trying to provide molecular detail and intuitive visual understanding of time-dependent local mobility focusing on the most common case of an ionic liquid with well defined polar and apolar nano-domains. We find that at intermediate time scales, apolar regions are fluid, whereas the charge network is much less mobile. Because apolar domains and cationic heads must diffuse as single species, at long time the difference in mobility also necessarily dissipates.

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 ...

A comparative study of species migration and diffusion mechanisms in all-vanadium redox flow batteries

International Nuclear Information System (INIS)

Oh, Kyeongmin; Won, Seongyeon; Ju, Hyunchul

2015-01-01

Highlights: • Migration effects on crossover phenomena is examined. • Crossover and migration model is newly implemented. • Totally opposite crossover trend is observed with migration during charging. • During discharging, the crossover is enhanced due to migration. - ABSTRACT: According to the Nernst–Planck equation, the transport of charged species in porous electrodes is mainly driven by diffusion and migration. Although a number of all-vanadium redox flow battery (VRFB) models have been developed by several VRFB modeling groups, a comparative study of these two ion transport mechanisms has not been clearly reported in the literature. In this study, we develop a three-dimensional (3-D), transient VRFB model that rigorously accounts for both diffusion and migration mechanisms of charged species, including V 2+ , V 3+ , VO 2+ ,VO 2 + and H + . The VRFB model relies upon five principles of conservation: mass, momentum, species, electric charge, and thermal energy. Due to the general form of the conservation equations, both species migration effects on species transport and species diffusion effects on charge transport are considered in the source terms of the model equations. The model calculates species migration and diffusion fluxes through the membrane and compares their relative magnitudes under various charging and discharging stages. This paper clearly elucidates the role of species migration on vanadium crossover and the subsequent capacity losses, demonstrating that the present VRFB model is a valuable tool for optimizing the component design and operation of VRFBs.

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

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.

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

International Nuclear Information System (INIS)

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

2013-01-01

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

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.

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...

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

Ion Dynamics in a Mixed-Cation Alkoxy-Ammonium Ionic Liquid Electrolyte for Sodium Device Applications.

Science.gov (United States)

Pope, Cameron R; Kar, Mega; MacFarlane, Douglas R; Armand, Michel; Forsyth, Maria; O'Dell, Luke A

2016-10-18

The ion dynamics in a novel sodium-containing room-temperature ionic liquid (IL) consisting of an ether-functionalised quaternary ammonium cation and bis(trifluoromethylsulfonyl)amide [NTf 2 ] anion with various concentrations of Na[NTf 2 ] have been characterised using differential scanning calorimetry, impedance spectroscopy, diffusometry and NMR relaxation measurements. The IL studied has been specifically designed to dissolve a relatively large concentration of Na[NTf 2 ] salt (over 2 mol kg -1 ) as this has been shown to improve ion transport and conductivity. Consistent with other studies, the measured ionic conductivity and diffusion coefficients show that the overall ionic mobility decreases with decreasing temperature and increasing salt content. NMR relaxation measurements provide evidence for correlated dynamics between the ether-functionalised ammonium and Na cations, possibly with the latter species acting as cross-links between multiple ammonium cations. Finally, preliminary cyclic voltammetry experiments show that this IL can undergo stable electrochemical cycling and could therefore be potentially useful as an electrolyte in a Na-based device. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparison of the Etest and the routine multi-disc agar diffusion ...

African Journals Online (AJOL)

Results: On the Etest strips, Staph aureus was 83.5% sensitive to ciprofloxacin, 52.6% to gentamicin, 48.5% to ampicillin and 8.2% to chloramphenicol while on the multi-disc agar diffusion plates 80.4% of Staph aureus were sensitive to ciprofloxacin, 49.5% to gentamicin, 39.2% to ampicillin and 12.4% to chloramphenicol.

Computational analysis for velocity slip and diffusion species with carbon nanotubes

Directory of Open Access Journals (Sweden)

T. Hayat

Full Text Available This article addresses a computational study for carbon nanotubes with diffusion species. Mathematical analysis and modeling are formulated in the presence of slip effect, Darcy porous medium and chemical species. Diffusion coefficients are accounted as equal amount. Optimal Homotopy Analysis Method (OHAM is implemented in taking care for convergence control parameters. Residual errors and its graphs are plotted for CNTs nanofluids. The current data is compared with the previous published work. The results are found in favorable agreement. Physically interesting parameters are highlighted. The velocity is dominated for MWCNT than SWCNT. The velocity profile increases for power index when m>1 while opposite trend is observed for power index when m<1. Permeability parameter and volume fraction reduce the skin friction coefficient and reverse trend is noticed for slip parameter and wall thickness parameter. Opposite behavior is noticed for concentration profile at surface for homogenous-heterogeneous reactions parameters. Keywords: Chemical species, Carbon nanotubes, Nonuniform stretching sheet, Slip effects

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?

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?

Comparison of apparent diffusion coefficients (ADCs) between two-point and multi-point analyses using high-B-value diffusion MR imaging

International Nuclear Information System (INIS)

Kubo, Hitoshi; Maeda, Masayuki; Araki, Akinobu

2001-01-01

We evaluated the accuracy of calculating apparent diffusion coefficients (ADCs) using high-B-value diffusion images. Echo planar diffusion-weighted MR images were obtained at 1.5 tesla in five standard locations in six subjects using gradient strengths corresponding to B values from 0 to 3000 s/mm 2 . Estimation of ADCs was made using two methods: a nonlinear regression model using measurements from a full set of B values (multi-point method) and linear estimation using B values of 0 and max only (two-point method). A high correlation between the two methods was noted (r=0.99), and the mean percentage differences were -0.53% and 0.53% in phantom and human brain, respectively. These results suggest there is little error in estimating ADCs calculated by the two-point technique using high-B-value diffusion MR images. (author)

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

Science.gov (United States)

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

2017-01-01

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

Lattice Boltzmann method for multi-component, non-continuum mass diffusion

International Nuclear Information System (INIS)

Joshi, Abhijit S; Peracchio, Aldo A; Grew, Kyle N; Chiu, Wilson K S

2007-01-01

Recently, there has been a great deal of interest in extending the lattice Boltzmann method (LBM) to model transport phenomena in the non-continuum regime. Most of these studies have focused on single-component flows through simple geometries. This work examines an ad hoc extension of a recently developed LBM model for multi-component mass diffusion (Joshi et al 2007 J. Phys. D: Appl. Phys. 40 2961) to model mass diffusion in the non-continuum regime. In order to validate the method, LBM results for ternary diffusion in a two-dimensional channel are compared with predictions of the dusty gas model (DGM) over a range of Knudsen numbers. A calibration factor based on the DGM is used in the LBM to correlate Knudsen diffusivity to pore size. Results indicate that the LBM can be a useful tool for predicting non-continuum mass diffusion (Kn > 0.001), but additional research is needed to extend the range of applicability of the algorithm for a larger parameter space. Guidelines are given on using the methodology described in this work to model non-continuum mass transport in more complex geometries where the DGM is not easily applicable. In addition, the non-continuum LBM methodology can be extended to three-dimensions. An envisioned application of this technique is to model non-continuum mass transport in porous solid oxide fuel cell electrodes

Recent developments in biocatalysis in multiphasic ionic liquid reaction systems.

Science.gov (United States)

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

2018-06-01

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

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

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

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

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

International Nuclear Information System (INIS)

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

2013-01-01

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

Anomalous dimension in a two-species reaction-diffusion system

Science.gov (United States)

Vollmayr-Lee, Benjamin; Hanson, Jack; McIsaac, R. Scott; Hellerick, Joshua D.

2018-01-01

We study a two-species reaction-diffusion system with the reactions A+A\\to (0, A) and A+B\\to A , with general diffusion constants D A and D B . Previous studies showed that for dimensions d≤slant 2 the B particle density decays with a nontrivial, universal exponent that includes an anomalous dimension resulting from field renormalization. We demonstrate via renormalization group methods that the scaled B particle correlation function has a distinct anomalous dimension resulting in the asymptotic scaling \\tilde CBB(r, t) ˜ tφf(r/\\sqrt{t}) , where the exponent ϕ results from the renormalization of the square of the field associated with the B particles. We compute this exponent to first order in \

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.

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...

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.

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....

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

International Nuclear Information System (INIS)

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

2013-01-01

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

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.

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

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.

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.

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

International Nuclear Information System (INIS)

Norhayati Mohd Tahir; Meikee, Koh; Suhaimi Suratman

2013-01-01

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

Perspective: C60+ and laboratory spectroscopy related to diffuse interstellar bands

Science.gov (United States)

Campbell, E. K.; Maier, J. P.

2017-04-01

In the last 30 years, our research has focused on laboratory measurements of the electronic spectra of organic radicals and ions. Many of the species investigated were selected based on their potential astrophysical relevance, particularly in connection with the identification of appealing candidate molecules for the diffuse interstellar absorptions. Notably, carbon chains and derivatives containing hydrogen and nitrogen atoms in their neutral and ionic forms were studied. These data could be obtained after developing appropriate techniques to record spectra at low temperatures relevant to the interstellar medium. The measurement of gas phase laboratory spectra has enabled direct comparisons with astronomical data to be made and though many species were found to have electronic transitions in the visible where the majority of diffuse bands are observed, none of the absorptions matched the prominent interstellar features. In 2015, however, the first carrier molecule was identified: C60 + . This was achieved after the measurement of the electronic spectrum of C60 + -He at 6K in a radiofrequency ion trap.

Computational analysis for velocity slip and diffusion species with carbon nanotubes

Science.gov (United States)

Hayat, T.; Hussain, Zakir; Alsaedi, A.; Hobiny, A.

This article addresses a computational study for carbon nanotubes with diffusion species. Mathematical analysis and modeling are formulated in the presence of slip effect, Darcy porous medium and chemical species. Diffusion coefficients are accounted as equal amount. Optimal Homotopy Analysis Method (OHAM) is implemented in taking care for convergence control parameters. Residual errors and its graphs are plotted for CNTs nanofluids. The current data is compared with the previous published work. The results are found in favorable agreement. Physically interesting parameters are highlighted. The velocity is dominated for MWCNT than SWCNT. The velocity profile increases for power index when m > 1 while opposite trend is observed for power index when m skin friction coefficient and reverse trend is noticed for slip parameter and wall thickness parameter. Opposite behavior is noticed for concentration profile at surface for homogenous-heterogeneous reactions parameters.

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

DEFF Research Database (Denmark)

Muniruzzaman, Muhammad; Rolle, Massimo

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

A multi-slice sliding cell technique for diffusion measurements in liquid metals

Science.gov (United States)

Zhong, Langxiang; Hu, Jinliang; Geng, Yongliang; Zhu, Chunao; Zhang, Bo

2017-09-01

The long capillary and shear-cell techniques are traditionally used for diffusion measurements in liquid metals. Inspired by the idea of the shear-cell method, we have built a multi-slice sliding cell device for inter-diffusion measurements in liquid metals. The device is designed based on a linear sliding movement rather than a rotational shearing as used in the traditional shear-cell method. Compared with the normal shear-cell method, the present device is a more compact setup thus easier to handle. Also, it is expected to be easier to monitor with X-rays or neutrons if used in in situ experiments. A series of benchmark time-dependent diffusion experiments in Al-Cu melts carried out with the present technique reveal that accurate diffusion constants can be achieved only after a sufficient time. For short annealing times, the initial shearing process causing convective flow dominates the measurement and leads to an increase of the measured diffusion coefficient by a factor three. The diffusion data obtained for Al-Cu liquids are consistent with the most accurate data measured by the in situ X-ray radiography method under well controlled conditions of no temperature gradient or other perturbation. High accuracy and easy handling as well as superior adaptability make the present technique suitable for diffusion studies in liquid metals.

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

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.

Multi-component fiber track modelling of diffusion-weighted magnetic resonance imaging data

Directory of Open Access Journals (Sweden)

Yasser M. Kadah

2010-01-01

Full Text Available In conventional diffusion tensor imaging (DTI based on magnetic resonance data, each voxel is assumed to contain a single component having diffusion properties that can be fully represented by a single tensor. Even though this assumption can be valid in some cases, the general case involves the mixing of components, resulting in significant deviation from the single tensor model. Hence, a strategy that allows the decomposition of data based on a mixture model has the potential of enhancing the diagnostic value of DTI. This project aims to work towards the development and experimental verification of a robust method for solving the problem of multi-component modelling of diffusion tensor imaging data. The new method demonstrates significant error reduction from the single-component model while maintaining practicality for clinical applications, obtaining more accurate Fiber tracking results.

Tritons and tritides as the solute and diffusing species in ceramic tritium breeders

International Nuclear Information System (INIS)

Fischer, A.K.; Johnson, C.E.

1987-01-01

Intragranular diffusion of tritium is an inherent participant in the process of releasing tritium from lithium-containing ceramics that are used to breed tritium in a fusion reactor. The nature of this transport is reviewed in terms of the understanding established for the mechanism of hydrogen migration in other oxides, namely, that the diffusing species is the proton and that it moves from oxide ion to oxide ion, thereby giving rise to apparent hydroxide migration. Analogously, the triton, transiently bonded to successive oxides and forming successive tritoxides, is taken to be the dominant migrating species in ceramic breeders. In addition, tritide becomes a significant participant at low oxygen activity. The relationship of tritons and tritides as the migrating species to the observed release of both reduced and oxidized forms can be understood in terms of the thermodynamic conditions that prevail. Mechanisms exist that can be proposed to rationalize the participation of these species

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...

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.

Soft ionization of thermally evaporated hypergolic ionic liquid aerosols

Energy Technology Data Exchange (ETDEWEB)

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

2011-07-19

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

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

Global Existence Analysis of Cross-Diffusion Population Systems for Multiple Species

Science.gov (United States)

Chen, Xiuqing; Daus, Esther S.; Jüngel, Ansgar

2018-02-01

The existence of global-in-time weak solutions to reaction-cross-diffusion systems for an arbitrary number of competing population species is proved. The equations can be derived from an on-lattice random-walk model with general transition rates. In the case of linear transition rates, it extends the two-species population model of Shigesada, Kawasaki, and Teramoto. The equations are considered in a bounded domain with homogeneous Neumann boundary conditions. The existence proof is based on a refined entropy method and a new approximation scheme. Global existence follows under a detailed balance or weak cross-diffusion condition. The detailed balance condition is related to the symmetry of the mobility matrix, which mirrors Onsager's principle in thermodynamics. Under detailed balance (and without reaction) the entropy is nonincreasing in time, but counter-examples show that the entropy may increase initially if detailed balance does not hold.

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)

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.)

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.

Diffusion coefficients for periodically induced multi-step persistent walks on regular lattices

International Nuclear Information System (INIS)

Gilbert, Thomas; Sanders, David P

2012-01-01

We present a generalization of our formalism for the computation of diffusion coefficients of multi-step persistent random walks on regular lattices to walks which include zero-displacement states. This situation is especially relevant to systems where tracer particles move across potential barriers as a result of the action of a periodic forcing whose period sets the timescale between transitions. (paper)

Numerical analysis for multi-group neutron-diffusion equation using Radial Point Interpolation Method (RPIM)

International Nuclear Information System (INIS)

Kim, Kyung-O; Jeong, Hae Sun; Jo, Daeseong

2017-01-01

Highlights: • Employing the Radial Point Interpolation Method (RPIM) in numerical analysis of multi-group neutron-diffusion equation. • Establishing mathematical formation of modified multi-group neutron-diffusion equation by RPIM. • Performing the numerical analysis for 2D critical problem. - Abstract: A mesh-free method is introduced to overcome the drawbacks (e.g., mesh generation and connectivity definition between the meshes) of mesh-based (nodal) methods such as the finite-element method and finite-difference method. In particular, the Point Interpolation Method (PIM) using a radial basis function is employed in the numerical analysis for the multi-group neutron-diffusion equation. The benchmark calculations are performed for the 2D homogeneous and heterogeneous problems, and the Multiquadrics (MQ) and Gaussian (EXP) functions are employed to analyze the effect of the radial basis function on the numerical solution. Additionally, the effect of the dimensionless shape parameter in those functions on the calculation accuracy is evaluated. According to the results, the radial PIM (RPIM) can provide a highly accurate solution for the multiplication eigenvalue and the neutron flux distribution, and the numerical solution with the MQ radial basis function exhibits the stable accuracy with respect to the reference solutions compared with the other solution. The dimensionless shape parameter directly affects the calculation accuracy and computing time. Values between 1.87 and 3.0 for the benchmark problems considered in this study lead to the most accurate solution. The difference between the analytical and numerical results for the neutron flux is significantly increased in the edge of the problem geometry, even though the maximum difference is lower than 4%. This phenomenon seems to arise from the derivative boundary condition at (x,0) and (0,y) positions, and it may be necessary to introduce additional strategy (e.g., the method using fictitious points and

Spreading speeds for a two-species competition-diffusion system

Science.gov (United States)

Carrère, Cécile

2018-02-01

In this paper, spreading properties of a competition-diffusion system of two equations are studied. This system models the invasion of an empty favorable habitat, by two competing species, each obeying a logistic growth equation, such that any coexistence state is unstable. If the two species are initially absent from the right half-line x > 0, and the slowest one dominates the fastest one on x < 0, then the latter will invade the right space at its Fisher-KPP speed, and will be replaced by or will invade the former, depending on the parameters, at a slower speed. Thus, the system forms a propagating terrace, linking an unstable state to two consecutive stable states.

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...

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

Science.gov (United States)

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

2012-08-16

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

Inorganic species of arsenic in soil solution determined by microcartridges and ferrihydrite-based diffusive gradient in thin films (DGT).

Science.gov (United States)

Moreno-Jiménez, Eduardo; Six, Laetitia; Williams, Paul N; Smolders, Erik

2013-01-30

The bioavailability of soil arsenic (As) is determined by its speciation in soil solution, i.e., arsenite [As(III)] or arsenate [As(V)]. Soil bioavailability studies require suitable methods to cope with small volumes of soil solution that can be speciated directly after sampling, and thereby minimise any As speciation change during sample collection. In this study, we tested a self-made microcartridge to separate both As species and compared it to a commercially available cartridge. In addition, the diffusive gradient in thin films technique (DGT), in combination with the microcartridges, was applied to synthetic solutions and to a soil spiked with As. This combination was used to improve the assessment of available inorganic As species with ferrihydrite(FH)-DGT, in order to validate the technique for environmental analysis, mainly in soils. The self-made microcartridge was effective in separating As(III) from As(V) in solution with detection by inductively coupled plasma optical emission spectrometry (ICP-OES) in volumes of only 3 ml. The DGT study also showed that the FH-based binding gels are effective for As(III) and As(V) assessment, in solutions with As and P concentrations and ionic strength commonly found in soils. The FH-DGT was tested on flooded and unflooded As spiked soils and recoveries of As(III) and As(V) were 85-104% of the total dissolved As. This study shows that the DGT with FH-based binding gel is robust for assessing inorganic species of As in soils. Copyright © 2012 Elsevier B.V. All rights reserved.

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.

Molecular and ionic mimicry and the transport of toxic metals

Science.gov (United States)

Bridges, Christy C.; Zalups, Rudolfs K.

2008-01-01

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

Molecular and ionic mimicry and the transport of toxic metals

International Nuclear Information System (INIS)

Bridges, Christy C.; Zalups, Rudolfs K.

2005-01-01

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

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.

Effects of differential mobility on biased diffusion of two species

International Nuclear Information System (INIS)

Hipolito, R S; Zia, R K P; Schmittmann, B

2003-01-01

Using simulations and a simple mean-field theory, we investigate jamming transitions in a two-species lattice gas under non-equilibrium steady-state conditions. The two types of particles diffuse with different mobilities on a square lattice, subject to an excluded volume constraint and biased in opposite directions. Varying filling fraction, differential mobility and drive, we map out the phase diagram, identifying first order and continuous transitions between a free-flowing disordered and a spatially inhomogeneous jammed phase. Ordered structures are observed to drift, with a characteristic velocity, in the direction of the more mobile species

Recent development of ionic liquid stationary phases for liquid chromatography.

Science.gov (United States)

Shi, Xianzhe; Qiao, Lizhen; Xu, Guowang

2015-11-13

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

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.

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

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

Soft Ionization of Thermally Evaporated Hypergolic Ionic Liquid Aerosols

Energy Technology Data Exchange (ETDEWEB)

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

2011-04-20

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

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.

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.

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.

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...

Diffusion trajectory of self-propagating innovations interacting with institutions-incorporation of multi-factors learning function to model PV diffusion in Japan

International Nuclear Information System (INIS)

Nagamatsu, Akira; Watanabe, Chihiro; Shum, Kwok L.

2006-01-01

This paper first proposes a modeling framework to study diffusion of innovations which exhibit strong interaction with the institution systems across which they diffuse. A unique character of such generic innovation is that specific applications are continually developed during its diffusion. This self-propagation in continual applications generation, which is dependent upon the cumulative installed base of the technological innovation, can be modeled to lead to a dynamic changing carrying capacity in an otherwise simple logistic diffusion curve. The cumulative installed base is dependent upon the price of technology and the cost learning dynamics. This paper utilizes a multi-factors learning function to represent such learning dynamics. Empirical estimates from our model are compared with those from other logistics curve formulations and are shown to better fit the annual PV production data during the past quarter century in the case of Japan. The very fact that the potential of this class of innovation can be leveraged only if it interacts closely with the institution highlights the importance of institutional determinants of adoption and diffusion of such innovations like PV. We therefore attempt to put forward an institutional framework, based on viewing PV as a technology platform, to consider PV diffusion beyond mathematical and empirical modeling. Some future research directions are also proposed. (author)

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.

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

Lie and conditional symmetries of the three-component diffusive Lotka–Volterra system

International Nuclear Information System (INIS)

Cherniha, Roman; Davydovych, Vasyl’

2013-01-01

Lie and Q-conditional symmetries of the classical three-component diffusive Lotka–Volterra system in the case of one space variable are studied. The group-classification problems for finding Lie symmetries and Q-conditional symmetries of the first type are completely solved. Notably, non-Lie symmetries (Q-conditional symmetry operators) for a multi-component nonlinear reaction–diffusion system are constructed for the first time. The results are compared with those derived for the two-component diffusive Lotka–Volterra system. The conditional symmetry obtained for the non-Lie reduction of the three-component system used for modeling competition between three species in population dynamics is applied and the relevant exact solutions are found. Particularly, the exact solution describing different scenarios of competition between three species is constructed. (paper)

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.

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

Science.gov (United States)

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

2015-08-01

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

Analytical modeling for fractional multi-dimensional diffusion equations by using Laplace transform

Directory of Open Access Journals (Sweden)

Devendra Kumar

2015-01-01

Full Text Available In this paper, we propose a simple numerical algorithm for solving multi-dimensional diffusion equations of fractional order which describes density dynamics in a material undergoing diffusion by using homotopy analysis transform method. The fractional derivative is described in the Caputo sense. This homotopy analysis transform method is an innovative adjustment in Laplace transform method and makes the calculation much simpler. The technique is not limited to the small parameter, such as in the classical perturbation method. The scheme gives an analytical solution in the form of a convergent series with easily computable components, requiring no linearization or small perturbation. The numerical solutions obtained by the proposed method indicate that the approach is easy to implement and computationally very attractive.

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-12-15

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

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.

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

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

Science.gov (United States)

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

2015-06-01

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

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

Science.gov (United States)

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

2006-08-09

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

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

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....

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.

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.

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.

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.

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

Science.gov (United States)

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

2017-06-06

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

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.

Characteristic analysis of turbulent heat diffusion in a multi-compartment structure; Takukakuka kukan kozo ni okeru ranryunetsu kakusan gensho no kaiseki

Energy Technology Data Exchange (ETDEWEB)

Hu, C; Fukuchi, N [Kyushu University, Fukuoka (Japan). Faculty of Engineering

1997-10-01

An analysis was made on turbulent heat diffusion in a multi-compartment structure necessary for designing calorific power and environment for functional systems used in marine vessels and off-shore structures. In a multi-compartment structure, the diffusion phenomenon is complex because of movement of air flow in turbulence and buoyancy resulted from non-isothermal condition. The phenomenon is largely affected by space shapes and walls, and the conditions in heat diffusion field is governed also by shapes of opening connecting the compartments. An analysis was made by using the SIMPLE method on turbulent heat diffusion in a multi-compartment space with high Raleigh number in which natural convection is dominant. If the opening is small, the Coanda effect appears, in which air flow passing through the opening rises along the wall, wherein a high-temperature layer is formed near the ceiling, making the heat diffusion inactive. If the opening is large, a jetting flow from the opening and a large circulating flow are created, which cause active advection mixture, making temperature gradient smaller in the upper layer. Heat transfer intensity in an opening on a partition wall decays in proportion with 1/4th power of the opening ratio. 7 refs., 11 figs.

The diffusion properties of ion implanted species in selected target materials

International Nuclear Information System (INIS)

Alton, G.D.; Dellwo, J.; Carter, H.K.; Kormicki, J.; Bartolo, G. di; Batchelder, J.C.; Breitenbach, J.; Chediak, J.A.; Jentoff-Nilsen, K.; Ichikawa, S.

1995-01-01

Experiments important to the future success of the Holifield Radioactive Ion Beam Facility (HRIBF) are in progress at the Oak Ridge National Laboratory which are designed to select the most appropriate target material for generating a particular radioactive ion beam (RIB). The 25-MV HHIRF tandem accelerator is used to implant stable complements of interesting radioactive elements into refractory targets mounted in a high-temperature FEBIAD ion source which is open-quotes on-lineclose quotes at the UNISOR facility. The intensity versus time of implanted species, which diffuse from the high-temperature target material (∼1700 degrees C) and are ionized in the FEBIAD ion source, is used to determine release times for a particular projectile/target material combination. From such release data, diffusion coefficients can be derived by fitting the theoretical results obtained by computational solution of Fick's second equation to experimental data. The diffusion coefficient can be used subsequently to predict the release properties of the particular element from the same material in other target geometries and at other temperatures, provided that the activation energy is also known. Diffusion coefficients for Cl implanted into and diffused from CeS and Zr 5 Si 3 and As, Br, and Se implanted into and diffused from Zr 5 Ge 3 have been derived from the resulting intensity versus time profiles. Brief descriptions of the experimental apparatus and procedures utilized in the present experiments and plans for future related experiments are presented

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

Science.gov (United States)

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

2008-05-28

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

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

Science.gov (United States)

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

2012-02-01

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

A nonlocal and periodic reaction-diffusion-advection model of a single phytoplankton species.

Science.gov (United States)

Peng, Rui; Zhao, Xiao-Qiang

2016-02-01

In this article, we are concerned with a nonlocal reaction-diffusion-advection model which describes the evolution of a single phytoplankton species in a eutrophic vertical water column where the species relies solely on light for its metabolism. The new feature of our modeling equation lies in that the incident light intensity and the death rate are assumed to be time periodic with a common period. We first establish a threshold type result on the global dynamics of this model in terms of the basic reproduction number R0. Then we derive various characterizations of R0 with respect to the vertical turbulent diffusion rate, the sinking or buoyant rate and the water column depth, respectively, which in turn give rather precise conditions to determine whether the phytoplankton persist or become extinct. Our theoretical results not only extend the existing ones for the time-independent case, but also reveal new interesting effects of the modeling parameters and the time-periodic heterogeneous environment on persistence and extinction of the phytoplankton species, and thereby suggest important implications for phytoplankton growth control.

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.

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.

Solution of multi-group diffusion equation in x-y-z geometry by finite Fourier transformation

International Nuclear Information System (INIS)

Kobayashi, Keisuke

1975-01-01

The multi-group diffusion equation in three-dimensional x-y-z geometry is solved by finite Fourier transformation. Applying the Fourier transformation to a finite region with constant nuclear cross sections, the fluxes and currents at the material boundaries are obtained in terms of the Fourier series. Truncating the series after the first term, and assuming that the source term is piecewise linear within each mesh box, a set of coupled equations is obtained in the form of three-point equations for each coordinate. These equations can be easily solved by the alternative direction implicit method. Thus a practical procedure is established that could be applied to replace the currently used difference equation. This equation is used to solve the multi-group diffusion equation by means of the source iteration method; and sample calculations for thermal and fast reactors show that the present method yields accurate results with a smaller number of mesh points than the usual finite difference equations. (auth.)

Ionic-Liquid-Infused Nanostructures as Repellent Surfaces.

Science.gov (United States)

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

2018-02-02

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

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.

On the well posedness and further regularity of a diffusive three species aquatic model

KAUST Repository

Parshad, R.D.

2012-01-01

We consider Upadhay\\'s three species aquatic food chain model, with the inclusion of spatial spread. This is a well established food chain model for the interaction of three given aquatic species. It exhibits rich dynamical behavior, including chaos. We prove the existence of a global weak solution to the diffusive system, followed by existence of local mild and strong solution.

Electrochemistry of sulfur and polysulfides in ionic liquids.

Science.gov (United States)

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

2011-12-01

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

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)

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

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.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-05-28

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

Development and verification of the neutron diffusion solver for the GeN-Foam multi-physics platform

International Nuclear Information System (INIS)

Fiorina, Carlo; Kerkar, Nordine; Mikityuk, Konstantin; Rubiolo, Pablo; Pautz, Andreas

2016-01-01

Highlights: • Development and verification of a neutron diffusion solver based on OpenFOAM. • Integration in the GeN-Foam multi-physics platform. • Implementation and verification of acceleration techniques. • Implementation of isotropic discontinuity factors. • Automatic adjustment of discontinuity factors. - Abstract: The Laboratory for Reactor Physics and Systems Behaviour at the PSI and the EPFL has been developing in recent years a new code system for reactor analysis based on OpenFOAM®. The objective is to supplement available legacy codes with a modern tool featuring state-of-the-art characteristics in terms of scalability, programming approach and flexibility. As part of this project, a new solver has been developed for the eigenvalue and transient solution of multi-group diffusion equations. Several features distinguish the developed solver from other available codes, in particular: object oriented programming to ease code modification and maintenance; modern parallel computing capabilities; use of general unstructured meshes; possibility of mesh deformation; cell-wise parametrization of cross-sections; and arbitrary energy group structure. In addition, the solver is integrated into the GeN-Foam multi-physics solver. The general features of the solver and its integration with GeN-Foam have already been presented in previous publications. The present paper describes the diffusion solver in more details and provides an overview of new features recently implemented, including the use of acceleration techniques and discontinuity factors. In addition, a code verification is performed through a comparison with Monte Carlo results for both a thermal and a fast reactor system.

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

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.

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.

Evaluation of the ability of arsenic species to traverse cell membranes by simple diffusion using octanol-water and liposome-water partition coefficients.

Science.gov (United States)

Chávez-Capilla, Teresa; Maher, William; Kelly, Tamsin; Foster, Simon

2016-11-01

Arsenic metabolism in living organisms is dependent on the ability of different arsenic species to traverse biological membranes. Simple diffusion provides an alternative influx and efflux route to mediated transport mechanisms that can increase the amount of arsenic available for metabolism in cells. Using octanol-water and liposome-water partition coefficients, the ability of arsenous acid, arsenate, methylarsonate, dimethylarsinate, thio-methylarsonate, thio-dimethylarsinic acid, arsenotriglutathione and monomethylarsonic diglutathione to diffuse through the lipid bilayer of cell membranes was investigated. Molecular modelling of arsenic species was used to explain the results. All arsenic species with the exception of arsenate, methylarsonate and thio-methylarsonate were able to diffuse through the lipid bilayer of liposomes, with liposome-water partition coefficients between 0.04 and 0.13. Trivalent arsenic species and thio-pentavalent arsenic species showed higher partition coefficients, suggesting that they can easily traverse cell membranes by passive simple diffusion. Given the higher toxicity of these species compared to oxo-pentavalent arsenic species, this study provides evidence supporting the risk associated with human exposure to trivalent and thio-arsenic species. Copyright © 2016. Published by Elsevier B.V.

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

Visualization of ionic wind in laminar jet flames

KAUST Repository

Park, Daegeun

2017-07-03

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

Delay-induced Turing-like waves for one-species reaction-diffusion model on a network

Science.gov (United States)

Petit, Julien; Carletti, Timoteo; Asllani, Malbor; Fanelli, Duccio

2015-09-01

A one-species time-delay reaction-diffusion system defined on a complex network is studied. Traveling waves are predicted to occur following a symmetry-breaking instability of a homogeneous stationary stable solution, subject to an external nonhomogeneous perturbation. These are generalized Turing-like waves that materialize in a single-species populations dynamics model, as the unexpected byproduct of the imposed delay in the diffusion part. Sufficient conditions for the onset of the instability are mathematically provided by performing a linear stability analysis adapted to time-delayed differential equations. The method here developed exploits the properties of the Lambert W-function. The prediction of the theory are confirmed by direct numerical simulation carried out for a modified version of the classical Fisher model, defined on a Watts-Strogatz network and with the inclusion of the delay.

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

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...

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.

Thermal neutron scattering from a hydrogen-metal system in terms of a general multi-sublattice jump diffusion model

International Nuclear Information System (INIS)

Kutner, R.; Sosnowska, I.

1977-01-01

A Multi-Sublattice Jump Diffusion Model (MSJD) for hydrogen diffusion through interstitial-site lattices is presented. The MSJD approach may, in principle, be considered as an extension of the Rowe et al (J. Phys. Chem. Solids; 32:41 (1971)) model. Jump diffusion to any neighbours with different jump times which may be asymmetric in space is discussed. On the basis of the model a new method of calculating the diffusion tensor is advanced. The quasielastic, double differential cross section for thermal neutron scattering is obtained in terms of the MSJD model. The model can be used for systems in which interstitial jump diffusion of impurity particles occurs. In Part II the theoretical results are compared with those for quasielastic neutron scattering from the αNbHsub(x) system. (author)

Some reciprocity-like relations in multi-group neutron diffusion and transport theory over bare homogeneous regions

International Nuclear Information System (INIS)

Modak, R.S.; Sahni, D.C.

1996-01-01

Some simple reciprocity-like relations that exist in multi-group neutron diffusion and transport theory over bare homogeneous regions are presented. These relations do not involve the adjoint solutions and are directly related to numerical schemes based on an explicit evaluation of the fission matrix. (author)

Inner-shell excitation and ionic fragmentation of molecules

International Nuclear Information System (INIS)

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

1997-01-01

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

Inner-shell excitation and ionic fragmentation of molecules

Energy Technology Data Exchange (ETDEWEB)

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

1997-04-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2008-10-15

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

Strong Maximum Principle for Multi-Term Time-Fractional Diffusion Equations and its Application to an Inverse Source Problem

OpenAIRE

Liu, Yikan

2015-01-01

In this paper, we establish a strong maximum principle for fractional diffusion equations with multiple Caputo derivatives in time, and investigate a related inverse problem of practical importance. Exploiting the solution properties and the involved multinomial Mittag-Leffler functions, we improve the weak maximum principle for the multi-term time-fractional diffusion equation to a stronger one, which is parallel to that for its single-term counterpart as expected. As a direct application, w...

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

Multi-location model for the estimation of the horizontal daily diffuse fraction of solar radiation in Europe

International Nuclear Information System (INIS)

Bortolini, Marco; Gamberi, Mauro; Graziani, Alessandro; Manzini, Riccardo; Mora, Cristina

2013-01-01

Highlights: ► A multi-location model to estimate solar radiation components is proposed. ► Proposed model joins solar radiation data from several weather stations. ► Clearness index is correlated to the diffuse component through analytic functions. ► Third degree polynomial function best fits data for annual and seasonal scenarios. ► A quality control procedure and independent datasets strength model performances. - Abstract: Hourly and daily solar radiation data are crucial for the design of energy systems based on the solar source. Global irradiance, measured on the horizontal plane, is, generally, available from weather station databases. The direct and diffuse fractions are measured rarely and should be analytically calculated for many geographical locations. Aim of this paper is to present a multi-location model to estimate the expected profiles of the horizontal daily diffuse component of solar radiation. It focuses on the European (EU) geographical area joining data from 44 weather stations located in 11 countries. Data are collected by the World Radiation Data Centre (WRDC) between 2004 and 2007. Different analytic functions, correlating the daily diffuse fraction of solar radiation to the clearness index, are calculated and compared to outline the analytic expressions of the best fitting curves. The effect of seasonality on solar irradiance is considered developing summer and winter scenarios together with annual models. Similarities among the trends for the 4 years are, further, discussed. The most adopted statistical indices are used as key performance factors. Finally, data from three locations not included in the dataset considered for model development allow to test the proposed approach against an independent dataset. Obtained results show the effectiveness of adopting a multi-location approach to estimate solar radiation components on the horizontal surface instead of developing several single location models. This is due to the increase

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.

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.

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.

Holographic sensors for the determination of ionic strength

International Nuclear Information System (INIS)

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

2004-01-01

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

Holographic sensors for the determination of ionic strength

Energy Technology Data Exchange (ETDEWEB)

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

2004-11-29

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

Multi-site Study of Diffusion Metric Variability: Characterizing the Effects of Site, Vendor, Field Strength, and Echo Time using the Histogram Distance

Science.gov (United States)

Helmer, K. G.; Chou, M-C.; Preciado, R. I.; Gimi, B.; Rollins, N. K.; Song, A.; Turner, J.; Mori, S.

2016-01-01

MRI-based multi-site trials now routinely include some form of diffusion-weighted imaging (DWI) in their protocol. These studies can include data originating from scanners built by different vendors, each with their own set of unique protocol restrictions, including restrictions on the number of available gradient directions, whether an externally-generated list of gradient directions can be used, and restrictions on the echo time (TE). One challenge of multi-site studies is to create a common imaging protocol that will result in a reliable and accurate set of diffusion metrics. The present study describes the effect of site, scanner vendor, field strength, and TE on two common metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA). We have shown in earlier work that ROI metrics and the mean of MD and FA histograms are not sufficiently sensitive for use in site characterization. Here we use the distance between whole brain histograms of FA and MD to investigate within- and between-site effects. We concluded that the variability of DTI metrics due to site, vendor, field strength, and echo time could influence the results in multi-center trials and that histogram distance is sensitive metrics for each of these variables. PMID:27350723

Multi-site Study of Diffusion Metric Variability: Characterizing the Effects of Site, Vendor, Field Strength, and Echo Time using the Histogram Distance.

Science.gov (United States)

Helmer, K G; Chou, M-C; Preciado, R I; Gimi, B; Rollins, N K; Song, A; Turner, J; Mori, S

2016-02-27

MRI-based multi-site trials now routinely include some form of diffusion-weighted imaging (DWI) in their protocol. These studies can include data originating from scanners built by different vendors, each with their own set of unique protocol restrictions, including restrictions on the number of available gradient directions, whether an externally-generated list of gradient directions can be used, and restrictions on the echo time (TE). One challenge of multi-site studies is to create a common imaging protocol that will result in a reliable and accurate set of diffusion metrics. The present study describes the effect of site, scanner vendor, field strength, and TE on two common metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA). We have shown in earlier work that ROI metrics and the mean of MD and FA histograms are not sufficiently sensitive for use in site characterization. Here we use the distance between whole brain histograms of FA and MD to investigate within- and between-site effects. We concluded that the variability of DTI metrics due to site, vendor, field strength, and echo time could influence the results in multi-center trials and that histogram distance is sensitive metrics for each of these variables.

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...

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.

Comparison of antimicrobial susceptibilities of Corynebacterium species by broth microdilution and disk diffusion methods.

Science.gov (United States)

Weiss, K; Laverdière, M; Rivest, R

1996-01-01

Corynebacterium species are increasingly being implicated in foreign-body infections and in immunocompromised-host infections. However, there are no specific recommendations on the method or the criteria to use in order to determine the in vitro activities of the antibiotics commonly used to treat Corynebacterium infections. The first aim of our study was to compare the susceptibilities of various species of Corynebacterium to vancomycin, erythromycin, and penicillin by using a broth microdilution method and a disk diffusion method. Second, the activity of penicillin against our isolates was assessed by using the interpretative criteria recommended by the National Committee for Clinical Laboratory Standards for the determination of the susceptibility of streptococci and Listeria monocytogenes to penicillin. Overall, 100% of the isolates were susceptible to vancomycin, while considerable variations in the activities of erythromycin and penicillin were noted for the different species tested, including the non-Corynebacterium jeikeium species. A good correlation in the susceptibilities of vancomycin and erythromycin between the disk diffusion and the microdilution methods was observed. However, a 5% rate of major or very major errors was detected with the Listeria criteria, while a high rate of minor errors (18%) was noted when the streptococcus criteria were used. Our findings indicate considerable variations in the activities of erythromycin and penicillin against the various species of Corynebacterium. Because of the absence of definite recommendations, important discrepancies were observed between the methods and the interpretations of the penicillin activity. PMID:8849254

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)

Determination of the effective diffusion coefficient of water through cement-based materials when applying an electrical field

International Nuclear Information System (INIS)

Wattez, T.

2013-01-01

The safety and the reliability of a radioactive waste repository rely essentially on the confinement ability of the waste package and the storing structure. In the case of the low-level and intermediate level short-lived radioactive waste, the confinement property, relying on solid matrices made of cement-based materials, is assessed through a natural diffusion test, using a radioactive tracer, from which an effective diffusion coefficient is deduced. The evolution of the materials and more particularly the enhancement of the confinement properties of cement-based materials lead to test duration from a couple of months to a couple of years. The main objective of the present work involves the determination of the effective diffusion coefficient of reference chemical species, in our case the tritiated water, within a shorter time. The theoretical foundation is based on the description of ionic species mass transfer under the effects of an electrical field. With the definitions of a precise experimental protocol and of a formation factor, considered as an intrinsic topological feature of the porous network, it is possible to determine the effective diffusion coefficient of tritiated water for various types of concretes and mortars, and this within a few hours only. The comparison between the developed accelerated test, based on the application of a constant electrical field, and the normed natural diffusion test, using tritiated water, underlined two critical issues. First, omitting the impact of the radioactive decay of tritium during a natural diffusion test, leads to a non-negligible underestimation of the effective diffusion coefficient. Second, maintaining samples in high relative humidity conditions after casting is essential in order to avoid contrasted and unrelated results when performing the electrokinetic tests. Eventually, the validation of the electrokinetics technique, main objective of this work, rests on the assessment of the theoretical hypothesis

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...

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

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.

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

A consistent transported PDF model for treating differential molecular diffusion

Science.gov (United States)

Wang, Haifeng; Zhang, Pei

2016-11-01

Differential molecular diffusion is a fundamentally significant phenomenon in all multi-component turbulent reacting or non-reacting flows caused by the different rates of molecular diffusion of energy and species concentrations. In the transported probability density function (PDF) method, the differential molecular diffusion can be treated by using a mean drift model developed by McDermott and Pope. This model correctly accounts for the differential molecular diffusion in the scalar mean transport and yields a correct DNS limit of the scalar variance production. The model, however, misses the molecular diffusion term in the scalar variance transport equation, which yields an inconsistent prediction of the scalar variance in the transported PDF method. In this work, a new model is introduced to remedy this problem that can yield a consistent scalar variance prediction. The model formulation along with its numerical implementation is discussed, and the model validation is conducted in a turbulent mixing layer problem.

Simple Multi-level Microchannel Fabrication by Pseudo-Grayscale Backside Diffused Light Lithography.

Science.gov (United States)

Lai, David; Labuz, Joseph M; Kim, Jiwon; Luker, Gary D; Shikanov, Ariella; Takayama, Shuichi

2013-11-14

Photolithography of multi-level channel features in microfluidics is laborious and/or costly. Grayscale photolithography is mostly used with positive photoresists and conventional front side exposure, but the grayscale masks needed are generally costly and positive photoresists are not commonly used in microfluidic rapid prototyping. Here we introduce a simple and inexpensive alternative that uses pseudo-grayscale (pGS) photomasks in combination with backside diffused light lithography (BDLL) and the commonly used negative photoresist, SU-8. BDLL can produce smooth multi-level channels of gradually changing heights without use of true grayscale masks because of the use of diffused light. Since the exposure is done through a glass slide, the photoresist is cross-linked from the substrate side up enabling well-defined and stable structures to be fabricated from even unspun photoresist layers. In addition to providing unique structures and capabilities, the method is compatible with the "garage microfluidics" concept of creating useful tools at low cost since pGS BDLL can be performed with the use of only hot plates and a UV transilluminator: equipment commonly found in biology labs. Expensive spin coaters or collimated UV aligners are not needed. To demonstrate the applicability of pGS BDLL, a variety of weir-type cell traps were constructed with a single UV exposure to separate cancer cells (MDA-MB-231, 10-15 μm in size) from red blood cells (RBCs, 2-8 μm in size) as well as follicle clusters (40-50 μm in size) from cancer cells (MDA-MB-231, 10-15 μm in size).

Diffusion of anionic species in borecore samples of Boda claystone formation

Energy Technology Data Exchange (ETDEWEB)

Lazar, K.; Megyeri, J. [Inst. of Isotopes, Budapest, P.O.B. 77, H-1525 (Hung ary)]. e-mail: lazar@iki.kfki.hu; Mathe, Z. [Mecsekerc Co., Esztergar L. 19, Pec s, H-7633 (Hungary)

2007-06-15

Diffusion of {sup 99}Tc and {sup 14}C radioisotopes in anionic forms of TcO{sub 4} - and H{sup 14}CO{sub 3} - were studied in samples originated from Boda Claystone Formation by using break-through measurements. The {sup 99}Tc solution was spiked (5 x 10{sup -4} mol/l), whereas the HCO{sub 3} - concentration was the same as in the respective ground water of the formation (1.2 x 10{sup -2} mol/l). The apparent diffusivity constants were estimated from the slope of the increase of the activity concentrations observed within 230 day period. Similar values were obtained: 1.1 x 10{sup -12}/m{sup 2}/s for technetate and 1.3 x 10{sup -12}/m{sup 2}/s for hydrocarbonate. These results can be compared with previous studies carried out under similar conditions with {sup 125}I, where practically the same value was obtained for the apparent diffusivity. Thus, it can be concluded that anionic species migrate with a similar rate in the studied Boda Claystone samples, and do not interact noticeably with the rock. In correlation with the diffusion of TcO{sub 4} - the actual redox state of the rock sample was characterized by determining the Fe{sup 3+}/Fe{sup 2+} ratio with Moessbauer spectroscopy. In spite of the significant amount of ferrous iron present, the redox processes probably do not considerably influence the migration rate of the studied anions.

How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits?

International Nuclear Information System (INIS)

Dixit, Hemant; Konar, Aniruddha; Pandey, Rajan; Ethirajan, Tamilmani

2017-01-01

In modern integrated circuits (ICs), billions of transistors are connected to each other via thin metal layers (e.g. copper, cobalt, etc) known as interconnects. At elevated process temperatures, inter-diffusion of atomic species can occur among these metal layers, causing sub-optimal performance of interconnects, which may lead to the failure of an IC. Thus, typically a thin barrier metal layer is used to prevent the inter-diffusion of atomic species within interconnects. For ICs with sub-10 nm transistors (10 nm technology node), the design rule (thickness scaling) demands the thinnest possible barrier layer. Therefore, here we investigate the critical thickness of a titanium–nitride (TiN) barrier that can prevent the cobalt diffusion using multi-scale modeling and simulations. First, we compute the Co diffusion barrier in crystalline and amorphous TiN with the nudged elastic band method within first-principles density functional theory simulations. Later, using the calculated activation energy barriers, we quantify the Co diffusion length in the TiN metal layer with the help of kinetic Monte Carlo simulations. Such a multi-scale modelling approach yields an exact critical thickness of the metal layer sufficient to prevent the Co diffusion in IC interconnects. We obtain a diffusion length of a maximum of 2 nm for a typical process of thermal annealing at 400 °C for 30 min. Our study thus provides useful physical insights for the Co diffusion in the TiN layer and further quantifies the critical thickness (∼2 nm) to which the metal barrier layer can be thinned down for sub-10 nm ICs. (paper)

How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits?

Science.gov (United States)

Dixit, Hemant; Konar, Aniruddha; Pandey, Rajan; Ethirajan, Tamilmani

2017-11-01

In modern integrated circuits (ICs), billions of transistors are connected to each other via thin metal layers (e.g. copper, cobalt, etc) known as interconnects. At elevated process temperatures, inter-diffusion of atomic species can occur among these metal layers, causing sub-optimal performance of interconnects, which may lead to the failure of an IC. Thus, typically a thin barrier metal layer is used to prevent the inter-diffusion of atomic species within interconnects. For ICs with sub-10 nm transistors (10 nm technology node), the design rule (thickness scaling) demands the thinnest possible barrier layer. Therefore, here we investigate the critical thickness of a titanium-nitride (TiN) barrier that can prevent the cobalt diffusion using multi-scale modeling and simulations. First, we compute the Co diffusion barrier in crystalline and amorphous TiN with the nudged elastic band method within first-principles density functional theory simulations. Later, using the calculated activation energy barriers, we quantify the Co diffusion length in the TiN metal layer with the help of kinetic Monte Carlo simulations. Such a multi-scale modelling approach yields an exact critical thickness of the metal layer sufficient to prevent the Co diffusion in IC interconnects. We obtain a diffusion length of a maximum of 2 nm for a typical process of thermal annealing at 400 °C for 30 min. Our study thus provides useful physical insights for the Co diffusion in the TiN layer and further quantifies the critical thickness (~2 nm) to which the metal barrier layer can be thinned down for sub-10 nm ICs.

Potential Energy Surfaces and Dynamics of High Energy Species

Science.gov (United States)

2009-04-13

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

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

Science.gov (United States)

2013-01-01

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

Multi-level nonlinear diffusion acceleration method for multigroup transport k-Eigenvalue problems

International Nuclear Information System (INIS)

Anistratov, Dmitriy Y.

2011-01-01

The nonlinear diffusion acceleration (NDA) method is an efficient and flexible transport iterative scheme for solving reactor-physics problems. This paper presents a fast iterative algorithm for solving multigroup neutron transport eigenvalue problems in 1D slab geometry. The proposed method is defined by a multi-level system of equations that includes multigroup and effective one-group low-order NDA equations. The Eigenvalue is evaluated in the exact projected solution space of smallest dimensionality, namely, by solving the effective one- group eigenvalue transport problem. Numerical results that illustrate performance of the new algorithm are demonstrated. (author)

Multi-site study of diffusion metric variability: effects of site, vendor, field strength, and echo time on regions-of-interest and histogram-bin analyses.

Science.gov (United States)

Helmer, K G; Chou, M-C; Preciado, R I; Gimi, B; Rollins, N K; Song, A; Turner, J; Mori, S

2016-02-27

It is now common for magnetic-resonance-imaging (MRI) based multi-site trials to include diffusion-weighted imaging (DWI) as part of the protocol. It is also common for these sites to possess MR scanners of different manufacturers, different software and hardware, and different software licenses. These differences mean that scanners may not be able to acquire data with the same number of gradient amplitude values and number of available gradient directions. Variability can also occur in achievable b-values and minimum echo times. The challenge of a multi-site study then, is to create a common protocol by understanding and then minimizing the effects of scanner variability and identifying reliable and accurate diffusion metrics. This study describes the effect of site, scanner vendor, field strength, and TE on two diffusion metrics: the first moment of the diffusion tensor field (mean diffusivity, MD), and the fractional anisotropy (FA) using two common analyses (region-of-interest and mean-bin value of whole brain histograms). The goal of the study was to identify sources of variability in diffusion-sensitized imaging and their influence on commonly reported metrics. The results demonstrate that the site, vendor, field strength, and echo time all contribute to variability in FA and MD, though to different extent. We conclude that characterization of the variability of DTI metrics due to site, vendor, field strength, and echo time is a worthwhile step in the construction of multi-center trials.

Advanced diffusion model in compacted bentonite based on modified Poisson-Boltzmann equations

International Nuclear Information System (INIS)

Yotsuji, K.; Tachi, Y.; Nishimaki, Y.

2012-01-01

dry density Kunipia-F (-0.129 C m -2 surface charge density). We used Booth equation and Malsh-Grahame equation as the dielectric permittivity dependent on electric field. In this condition field strength come to ∼ 10 9 V m -1 in the vicinity of the interface, then saturation effect by Booth equation is larger than Malsh-Grahame equation. Therefore Na + is strongly eliminated from the interface by Booth equation than Malsh-Grahame equation. While Figure 1(b) shows salinity dependence of the effective diffusivity (D e ) of Sr 2+ /Cs + /I - , calculated by the modified ISD model incorporated the dielectric saturation effects with Booth equation and original one (present ISD model). For Cs + as an example electrostatic potential term in Boltzmann factor of the modified model is larger than the original one, however hydration free energy term in Boltzmann factor cancel out this increment. Consequently D e by the modified model was not mostly changed from the original model. For other ionic species we can be considered as well. The ISD model was modified considering the excluded volume effect which is caused by quantum mechanical short range repulsive force of inter-particle. We used the restricted primitive model for the sake of simplicity. Figure 2 shows the concentration distributions of Na + as numerical solutions of the modified models incorporated the excluded volume effect and the original model, and salinity dependence of D e (b). We used here the Stokes radius (=1.84 x 10 -10 m) as ionic radius in a solution and crystal radius (= 1.16 x 10 -10 m) on the interface. It can be said that the excluded volume effect influence hardly D e as well as the dielectric saturation effects. As results of numerical analysis of the models the considered factors influence hardly D e of Sr 2+ /Cs + /I - . Therefore it was concluded that the disagreements with experimental data observed in present ISD model cannot be improved by considered factors in this study, because ionic

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

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

Readout-segmented multi-shot diffusion-weighted MRI of the knee joint in patients with juvenile idiopathic arthritis.

Science.gov (United States)

Sauer, Alexander; Li, Mengxia; Holl-Wieden, Annette; Pabst, Thomas; Neubauer, Henning

2017-10-12

Diffusion-weighted MRI has been proposed as a new technique for imaging synovitis without intravenous contrast application. We investigated diagnostic utility of multi-shot readout-segmented diffusion-weighted MRI (multi-shot DWI) for synovial imaging of the knee joint in patients with juvenile idiopathic arthritis (JIA). Thirty-two consecutive patients with confirmed or suspected JIA (21 girls, median age 13 years) underwent routine 1.5 T MRI with contrast-enhanced T1w imaging (contrast-enhanced MRI) and with multi-shot DWI (RESOLVE, b-values 0-50 and 800 s/mm 2 ). Contrast-enhanced MRI, representing the diagnostic standard, and diffusion-weighted images at b = 800 s/mm 2 were separately rated by three independent blinded readers at different levels of expertise for the presence and the degree of synovitis on a modified 5-item Likert scale along with the level of subjective diagnostic confidence. Fourteen (44%) patients had active synovitis and joint effusion, nine (28%) patients showed mild synovial enhancement not qualifying for arthritis and another nine (28%) patients had no synovial signal alterations on contrast-enhanced imaging. Ratings by the 1st reader on contrast-enhanced MRI and on DWI showed substantial agreement (κ = 0.74). Inter-observer-agreement was high for diagnosing, or ruling out, active arthritis of the knee joint on contrast-enhanced MRI and on DWI, showing full agreement between 1st and 2nd reader and disagreement in one case (3%) between 1st and 3rd reader. In contrast, ratings in cases of absent vs. little synovial inflammation were markedly inconsistent on DWI. Diagnostic confidence was lower on DWI, compared to contrast-enhanced imaging. Multi-shot DWI of the knee joint is feasible in routine imaging and reliably diagnoses, or rules out, active arthritis of the knee joint in paediatric patients without the need of gadolinium-based i.v. contrast injection. Possibly due to "T2w shine-through" artifacts, DWI does not reliably

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

Energy Technology Data Exchange (ETDEWEB)

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

2008-07-01

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

Periodic solutions for a two-species nonautonomous competition system with diffusion and impulses

International Nuclear Information System (INIS)

Dong Lingzhen; Chen Lansun; Shi Peilin

2007-01-01

By re-estimating the upper bound of ∫ 0 ω e u i (t) dt (i=1,2), we generalize a result about the existence of a positive periodic solution for a two-species nonautonomous patchy competition system with time delay. Based on that system, we consider the impulsive harvesting and stocking, and establish a two-species nonautonomous competition Lotka-Volterra system with diffusion and impulsive effects. With the continuation theorem of coincidence degree theory, we obtain the existence of a positive periodic solution for such a system. At last, two examples are given to demonstrate our results

Crystal structure and ion-diffusion pathway of inorganic materials through neutron diffraction

International Nuclear Information System (INIS)

Yashima, Masatomo

2012-01-01

The present brief review describes the application of neutron powder diffractometry and maximum-entropy method to the studies of crystal structure and diffusional pathways of mobile ions in ionic conducting ceramic materials. La 0.62 Li 0.16 TiO 3 and L i0.6 FePO 4 exhibit two- and one-dimensional networks of Li cation diffusional pathways, respectively. In the fluorite-structure ionic conductors such as celia 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 cubic ABO 3 perovskite-type ionic conductor, lanthanum gallate solid solution, the mobile ions diffuse along a curved line keeping the interatomic distance between the B cation and O 2- anion. We have experimentally confirmed that the anisotropic thermal motions of the apex O2 atom and the interstitial O3 atoms are essential for the high oxygen permeability of the K 2 NiF 4 -type mixed conductor. Diffusion paths of proton are visualized along c axis in hexagonal hydroxyapatite. (author)

On an analytical evaluation of the flux and dominant eigenvalue problem for the steady state multi-group multi-layer neutron diffusion equation

Energy Technology Data Exchange (ETDEWEB)

Ceolin, Celina; Schramm, Marcelo; Bodmann, Bardo Ernst Josef; Vilhena, Marco Tullio Mena Barreto de [Universidade Federal do Rio Grande do Sul, Porto Alegre (Brazil). Programa de Pos-Graduacao em Engenharia Mecanica; Bogado Leite, Sergio de Queiroz [Comissao Nacional de Energia Nuclear, Rio de Janeiro (Brazil)

2014-11-15

In this work the authors solved the steady state neutron diffusion equation for a multi-layer slab assuming the multi-group energy model. The method to solve the equation system is based on an expansion in Taylor Series resulting in an analytical expression. The results obtained can be used as initial condition for neutron space kinetics problems. The neutron scalar flux was expanded in a power series, and the coefficients were found by using the ordinary differential equation and the boundary and interface conditions. The effective multiplication factor k was evaluated using the power method. We divided the domain into several slabs to guarantee the convergence with a low truncation order. We present the formalism together with some numerical simulations.

Diffusion of hydrous species in model basaltic melt

Science.gov (United States)

Zhang, Li; Guo, Xuan; Wang, Qinxia; Ding, Jiale; Ni, Huaiwei

2017-10-01

Water diffusion in Fe-free model basaltic melt with up to 2 wt% H2O was investigated at 1658-1846 K and 1 GPa in piston-cylinder apparatus using both hydration and diffusion couple techniques. Diffusion profiles measured by FTIR are consistent with a model in which both molecular H2O (H2Om) and hydroxyl (OH) contribute to water diffusion. OH diffusivity is roughly 13% of H2Om diffusivity, showing little dependence on temperature or water concentration. Water diffusion is dominated by the motion of OH until total H2O (H2Ot) concentration reaches 1 wt%. The dependence of apparent H2Ot diffusivity on H2Ot concentration appears to be overestimated by a previous study on MORB melt, but H2Ot diffusivity at 1 wt% H2Ot in basaltic melt is still greater than those in rhyolitic to andesitic melts. The appreciable contribution of OH to water diffusion in basaltic melt can be explained by enhanced mobility of OH, probably associated with the development of free hydroxyl bonded with network-modifying cations, as well as higher OH concentration. Calculation based on the Nernst-Einstein equation demonstrates that OH may serve as an effective charge carrier in hydrous basaltic melt, which could partly account for the previously observed strong influence of water on electrical conductivity of basaltic melt.

Diffusion MRI processing for multi-compartment characterization of brain pathology

International Nuclear Information System (INIS)

Hedouin, Renaud

2017-01-01

Diffusion weighted imaging (DWI) is a specific type of MRI acquisition based on the direction of diffusion of the brain water molecules. It allows, through several acquisitions, to model the brain microstructure, as white matter, which is significantly smaller than the voxel-resolution. To acquire a large number of images in a clinical setting, very-fast acquisition techniques are required as single-shot imaging. However these acquisitions suffer locally large distortions. We propose a block-matching registration method based on the acquisition of images with opposite phase-encoding directions (PED). This technique specially designed for Echo-Planar Images (EPI) robustly correct images and provides a deformation field. This field is applicable to an entire DWI series from only one reversed EPI allowing distortion correction with a minimal acquisition time cost. This registration algorithm has been validated both on phantom and on in vivo data and is available in our source medical image processing toolbox Anima. From these diffusion images, we are able to construct multi-compartments models (MCM) which can represent complex brain microstructure. Doing registration, averaging and atlas creation on these MCM images is required to perform studies and statistic analyses. We propose a general method to interpolate MCM as a simplification problem based on spectral clustering. This technique, which is adaptable for any MCM, has been validated on both synthetic and real data. Then, from a registered dataset, we performed a patient to population analysis at a voxel-level computing statistics on MCM parameters. Specifically designed tractography can also be used to make analysis, following tracks, based on individual anisotropic compartments. All these tools are designed and used on real data and contribute to the search of bio-markers for brain diseases such as multiple sclerosis. (author)

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-08-01

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

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

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Science.gov (United States)

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

2016-11-25

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

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

International Nuclear Information System (INIS)

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

1995-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

1995-12-01

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

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.

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)

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...

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

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...

Lung morphometry using hyperpolarized 129 Xe multi-b diffusion MRI with compressed sensing in healthy subjects and patients with COPD.

Science.gov (United States)

Zhang, Huiting; Xie, Junshuai; Xiao, Sa; Zhao, Xiuchao; Zhang, Ming; Shi, Lei; Wang, Ke; Wu, Guangyao; Sun, Xianping; Ye, Chaohui; Zhou, Xin

2018-05-04

To demonstrate the feasibility of compressed sensing (CS) to accelerate the acquisition of hyperpolarized (HP) 129 Xe multi-b diffusion MRI for quantitative assessments of lung microstructural morphometry. Six healthy subjects and six chronic obstructive pulmonary disease (COPD) subjects underwent HP 129 Xe multi-b diffusion MRI (b = 0, 10, 20, 30, and 40 s/cm 2 ). First, a fully sampled (FS) acquisition of HP 129 Xe multi-b diffusion MRI was conducted in one healthy subject. The acquired FS dataset was retrospectively undersampled in the phase encoding direction, and an optimal twofold undersampled pattern was then obtained by minimizing mean absolute error (MAE) between retrospective CS (rCS) and FS MR images. Next, the FS and CS acquisitions during separate breath holds were performed on five healthy subjects (including the above one). Additionally, the FS and CS synchronous acquisitions during a single breath hold were performed on the sixth healthy subject and one COPD subject. However, only CS acquisitions were conducted in the rest of the five COPD subjects. Finally, all the acquired FS, rCS and CS MR images were used to obtain morphometric parameters, including acinar duct radius (R), acinar lumen radius (r), alveolar sleeve depth (h), mean linear intercept (L m ), and surface-to-volume ratio (SVR). The Wilcoxon signed-rank test and the Bland-Altman plot were employed to assess the fidelity of the CS reconstruction. Moreover, the t-test was used to demonstrate the effectiveness of the multi-b diffusion MRI with CS in clinical applications. The retrospective results demonstrated that there was no statistically significant difference between rCS and FS measurements using the Wilcoxon signed-rank test (P > 0.05). Good agreement between measurements obtained with the CS and FS acquisitions during separate breath holds was demonstrated in Bland-Altman plots of slice differences. Specifically, the mean biases of the R, r, h, L m , and SVR between the CS and

A coupled theory for chemically active and deformable solids with mass diffusion and heat conduction

Science.gov (United States)

Zhang, Xiaolong; Zhong, Zheng

2017-10-01

To analyse the frequently encountered thermo-chemo-mechanical problems in chemically active material applications, we develop a thermodynamically-consistent continuum theory of coupled deformation, mass diffusion, heat conduction and chemical reaction. Basic balance equations of force, mass and energy are presented at first, and then fully coupled constitutive laws interpreting multi-field interactions and evolving equations governing irreversible fluxes are constructed according to the energy dissipation inequality and the chemical kinetics. To consider the essential distinction between mass diffusion and chemical reactions in affecting free energy and dissipations of a highly coupled system, we regard both the concentrations of diffusive species and the extent of reaction as independent state variables. This new formulation then distinguishes between the energy contribution from the diffusive species entering the solid and that from the subsequent chemical reactions occurring among these species and the host solid, which not only interact with stresses or strains in different manners and on different time scales, but also induce different variations of solid microstructures and material properties. Taking advantage of this new description, we further establish a specialized isothermal model to predict precisely the transient chemo-mechanical response of a swelling solid with a proposed volumetric constraint that accounts for material incompressibility. Coupled kinetics is incorporated to capture the volumetric swelling of the solid caused by imbibition of external species and the simultaneous dilation arised from chemical reactions between the diffusing species and the solid. The model is then exemplified with two numerical examples of transient swelling accompanied by chemical reaction. Various ratios of characteristic times of diffusion and chemical reaction are taken into account to shed light on the dependency on kinetic time scales of evolution patterns for

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.

Integrated sorption and diffusion model for bentonite. Part 1. Clay-water interaction and sorption modeling in dispersed systems

International Nuclear Information System (INIS)

Tachi, Yukio; Suyama, Tadahiro; Ochs, Michael

2014-01-01

To predict the long-term migration of radionuclides (RNs) under variable conditions within the framework of safety analyses for geological disposal, thermodynamic sorption models are very powerful tools. The integrated sorption and diffusion (ISD) model for compacted bentonite was developed to achieve a consistent combination of clay–water interaction, sorption, and diffusion models. The basic premise considered in the ISD model was to consistently use the same simple surface model design and parameters for describing RNs sorption/diffusion as well as clay surface and porewater chemistry. A simple 1-site non-electrostatic surface complexation model in combination with a 1-site ion exchange model was selected to keep sorption model characteristics relatively robust for compacted systems. Fundamental parameters for the proposed model were evaluated from surface titration data for purified montmorillonite. The resulting basic model was then parameterized on the basis of selected published sorption data-sets for Np(V), Am(III), and U(VI) in dispersed systems, which cover a range of key geochemical conditions such as pH, ionic strength, and carbonate concentration. The sorption trends for these RNs can be quantitatively described by the model considering a full suite of surface species including hydrolytic and carbonate species. The application of these models to the description of diffusive-sorptive transport in compacted bentonites is presented in Part 2. (author)

Hybrid approaches for multiple-species stochastic reaction–diffusion models

International Nuclear Information System (INIS)

Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K.; Byrne, Helen

2015-01-01

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries

Hybrid approaches for multiple-species stochastic reaction–diffusion models

Energy Technology Data Exchange (ETDEWEB)

Spill, Fabian, E-mail: fspill@bu.edu [Department of Biomedical Engineering, Boston University, 44 Cummington Street, Boston, MA 02215 (United States); Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139 (United States); Guerrero, Pilar [Department of Mathematics, University College London, Gower Street, London WC1E 6BT (United Kingdom); Alarcon, Tomas [Centre de Recerca Matematica, Campus de Bellaterra, Edifici C, 08193 Bellaterra (Barcelona) (Spain); Departament de Matemàtiques, Universitat Atonòma de Barcelona, 08193 Bellaterra (Barcelona) (Spain); Maini, Philip K. [Wolfson Centre for Mathematical Biology, Mathematical Institute, University of Oxford, Oxford OX2 6GG (United Kingdom); Byrne, Helen [Wolfson Centre for Mathematical Biology, Mathematical Institute, University of Oxford, Oxford OX2 6GG (United Kingdom); Computational Biology Group, Department of Computer Science, University of Oxford, Oxford OX1 3QD (United Kingdom)

2015-10-15

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries.

Ion and solvent diffusion and ion conduction of PC-DEC and PC-DME binary solvent electrolytes of LiN(SO2CF3)2

International Nuclear Information System (INIS)

Hayamizu, Kikuko; Aihara, Yuichi

2004-01-01

Two binary mixed solvent systems typically used for lithium batteries were studied by measuring the self-diffusion coefficients of the solvent, lithium ion and anion, independently by using the multi-nuclear pulsed field-gradient spin-echo (PGSE) 1 H, 7 Li and 19 F NMR method. One system was propylene carbonate (PC) and diethyl carbonate (DEC) system and the other binary system was PC and 1,2-dimethoxyethane (DME), and the lithium salt used was LiN(SO 2 CF 3 ) 2 (LiTFSI). The relative ratio of the PC was changed from zero (pure DME and DEC) to 100% (pure PC) in the DME-PC and the DEC-PC systems, respectively. The self-diffusion coefficients of the solvents were measured with and without the lithium salt, and the two solvents had almost the same diffusion coefficient in the DEC-PC system, while DME diffused faster than PC in the DME-PC system. In the electrolytes the solvents diffused the fastest, followed by the anion with the lithium ion diffusing the slowest. The degree of ion dissociation was estimated for each electrolyte by comparing the ionic conductivities estimated from the ion diffusion and those measured directly by the electrochemical method

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.

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

Science.gov (United States)

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

2017-05-24

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

Ionic liquid-assisted synthesis of highly dispersive bowknot-like ZnO microrods for photocatalytic applications

Science.gov (United States)

Zhao, Shuo; Zhang, Yiwei; Zhou, Yuming; Zhang, Chao; Sheng, Xiaoli; Fang, Jiasheng; Zhang, Mingyu; Yang, Yong

2017-04-01

Here we present a facile method for the preparation of highly dispersive ZnO materials by using ionic liquid 1-methyl-3-[3‧-(trimethoxysilyl) propyl] imidazolium chloride as the template. The influence of ionic liquid concentration and calcined atmosphere on the photoactivity is studied. The samples were characterized by X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), scanning electron microscope (SEM), N2 gas sorption and ultraviolet-visible diffuse reflectance spectroscopy. The results showed that the as-fabricated ZnO materials consisted of individual microrods with self-assembled bowknot-like architecture whose size was about 1 μm. The formation mechanism of the bowknot-like ZnO materials which is based on the self-assembly of ionic liquid is tentatively elucidated. Moreover, the ZnO-2.6N sample exhibited the higher activity for the photodegradation of MB than the photodegradation of MO and RhB. Furthermore, it was found that the ZnO materials calcined under air atmosphere showed the better photocatalytic activities than that of samples calcined under nitrogen atmosphere in the degradation of methylene blue (MB) under UV irradiation. And the special structure, surface area, adsorption capability of dye, the separation rate of photogenerated electron-hole pairs and band gap had effects on the photocatalytic activity of ZnO photocatalysts. O2rad - was the main active species for the photocatalytic degradation of MB. It is valuable to develop this facile route preparing the highly dispersive bowknot-like ZnO materials and the ZnO materials can be beneficial for environmental protection.

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

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

Directory of Open Access Journals (Sweden)

Simon J Pittman

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

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)

Summary of the 1. Annual Workshop Topical Session on 'Diffusion and Retention in Compacted Clayey Materials'

Energy Technology Data Exchange (ETDEWEB)

Altmann, Scott [Andra - Agence Nationale pour la gestion des Dechets Radioac tifs, F-92298 Chatenary Malabry CEDEX (France)]. e-mail: Scott.altmann@andra.fr

2007-06-15

situ conditions. It is well known that diffusion parameter values for anionic species measured on laboratory samples can vary significantly if the ionic strength of the porewater is changed. An example of the effects on D{sub e} and accessible porosity for two Callovo-Oxfordian arglite samples is shown below. The talk by Florence Goutelard (CEA) entitled 'Interpreting ionic strength effects on diffusion parameters' gave an overview of the essential aspects of this important subject. Our current understanding of the origin of this effect is that it is due to the electrostatic repulsion of anionic solutes away from the negatively charged surfaces of the clay minerals in contact with the porewater. Electrical double layer theory tells us that the thickness of the pore solution layer influenced by the electrostatic field increases with diminishing solution ionic strength. This has the effect of reducing the porosity accessible for anion diffusion at lower ionic strengths, the so-called 'anion exclusion', and accounts for the observed results. No effect on the accessible porosity for cations or HTO is expected or observed. This conceptual model is coherent with observations of a clear correlation of the accessible porosity with the clay mineral content of samples coming from the different geological strata at the Bure URL site. It also indicates the necessity of having a good estimation of the in situ ionic strength of clayrock porewater. Several approaches were mentioned which should improve our understanding of this phenomena, and therefore strengthen the safety case, among which were a need for a better model of rock microstructure, comparative studies on different clayrocks and with different anions. The title of the talk given by Mike Bradbury (PSI), 'Validity of distribution ratios measured in dispersed systems to intact rocks', corresponds with one of the most frequently asked questions which must be addressed when making a safety case

The measuring technique developed to evaluate the thermal diffusivity of the multi-layered thin film specimens

Directory of Open Access Journals (Sweden)

Li Tse-Chang

2017-01-01

Full Text Available In the present study, the thermal diffusivities of the Al, Si and ITO films deposited on the SUS304 steel substrate are evaluated via the present technique. Before applying this technique, the temperature for the thin film of the multi-layered specimen is developed theoretically for the one- dimensional steady heat conduction in response to amplitude and frequency of the periodically oscillating temperature imposed by a peltier placed beneath the specimen's substrate. By the thermal-electrical data processing system excluding the lock-in amplifier, the temperature frequency a3 has been proved first to be independent of the electrical voltage applied to the peltier and the contact position of the thermocouples. The experimental data of phase difference for three kinds of specimen are regressed well by a straight line with a slope. Then, the thermal diffusivity of the thin film is thus determined if the slope value and the film- thickness are available. In the present arrangements for the thermocouples, two thermal diffusivity values are quite close each other and valid for every kind of specimen. This technique can provide an efficient, low-cost method for the thermal diffusivity measurements of thin films.

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.

Identification of Yeast Species In the Oral Cavity of Iranian Soldiers By Disk Diffusion Method

Directory of Open Access Journals (Sweden)

M. Imami

2008-02-01

Full Text Available Background:The disk diffusion method for identification of yeasts species was performed based on different but distinct susceptibilities of yeasts spp.to chemicals:janus green, ethidium bromide,2,3,5-triphenyltetrazolium chloride, brilliant green, cycloheximide and rhodamine 6G. Methods: Atotal of 568 Iranian soldiers went under study for isolation and identification of Yeast species from their oral cavity. Asterile swab was used for each individual and specimens were collected from the nasopharynx region, then inoculated to petri dishes containing Sabouraud Dextrose Agar and incubated for 48 hrs at 37 °C. All colonies were counted and stocked in distilled water and stored in a refrigerator for further analysis. The yeasts were identified by the “disk diffusion test” [6,8]. This is a simple, rapid, accurate, and inexpensive technique presented by Sobczak [8]. By this method we identified yeast species within 24-48 hrs. Results: 51.4% of petri dishes were positive for yeast species and 318 strains were identified. Candida albicans, Candida kefyr, Candida tropicalis and Candida guilliermondii were the most common yeast species isolated from the oral cavity of soldiers. Conclusion: We used this method because of its simplicity and other beneficial characteristics for rapid identification of large and numerous isolates and the results were compared with other morphological characters such as chlamydospore and germ tube production. In addition,we used some type strains (Candida parapsilosis: PTCC 5089,Candida tropicalis: PTCC 5028,Saccharomyces cerevisiae:PTCC 5052,Candida lipolytica: PTCC 5063,Candida lipolytica:PTCC 5064,and the results were acceptable.

Sorption and diffusion behavior of palladium in bentonite, granodiorite and tuff

International Nuclear Information System (INIS)

Tachi, Yukio; Shibutani, Tomoki; Sato, Haruo; Shibata, Masahiro

1999-06-01

Sorption and diffusion behavior palladium, which has been identified as one of the hazardous radionuclides in performance assessment of HLW disposal, in bentonite, granodiorite and tuff was studied in order to make reliable data set for the performance assessment. Sorption experiments of Pd on bentonite, granodiorite and tuff were conducted as functions of pH, ionic strength and liquid to solid ratio by batch method under aerobic conditions at room temperature. The distribution coefficients(K d ) of Pd on these solids were almost in the range of 10 -1 to 10 2 m 3 /kg and were in the order of bentonite > granodiorite ≅ tuff. The sorption trends with change in pH, ionic strength and liquid to solid ratio are very similar between three solids. The K d values were the highest pH 5 and decreased with increasing pH between 5 and 11. The effect of ionic strength on K d was not found in a range of 10 -2 to 10 -1 , but K d values increased with increasing liquid to solid ratio. The width of variation in K d was one order of magnitude in a liquid to solid ratio of 0.1 to 1 m 3 /kg. Sorption behavior of Pd is different from that of divalent metal ions such as Ni and Co etc. and chemical analogy may be inappropriate. The dominant aqueous species of Pd in the experimental conditions studied is estimated to be neutral species, Pd(OH) 2 (aq) by the thermodynamic calculations. The K d values of Pd on three solids were relatively high and uncharged complexes may be more strongly sorbed. The pH dependency of K d values suggests that Pd sorption is most likely to be occurring onto positively charged S-OH 2 2 type site which are progressively removed (to form SOH and SO - sites) at higher pH values. Diffusion behavior of Pd in bentonite was also studied by in-diffusion method as a function of dry density. The D a values obtained based on the instantaneous planar source model were in the orders of 10 -13 to 10 -12 m 2 /s and decreased with increasing dry density of bentonite. The K d

Remodelling of cellular excitation (reaction) and intercellular coupling (diffusion) by chronic atrial fibrillation represented by a reaction-diffusion system

Science.gov (United States)

Zhang, Henggui; Garratt, Clifford J.; Kharche, Sanjay; Holden, Arun V.

2009-06-01

Human atrial tissue is an excitable system, in which myocytes are excitable elements, and cell-to-cell electrotonic interactions are via diffusive interactions of cell membrane potentials. We developed a family of excitable system models for human atrium at cellular, tissue and anatomical levels for both normal and chronic atrial fibrillation (AF) conditions. The effects of AF-induced remodelling of cell membrane ionic channels (reaction kinetics) and intercellular gap junctional coupling (diffusion) on atrial excitability, conduction of excitation waves and dynamics of re-entrant excitation waves are quantified. Both ionic channel and gap junctional coupling remodelling have rate dependent effects on atrial propagation. Membrane channel conductance remodelling allows the propagation of activity at higher rates than those sustained in normal tissue or in tissue with gap junctional remodelling alone. Membrane channel conductance remodelling is essential for the propagation of activity at rates higher than 300/min as seen in AF. Spatially heterogeneous gap junction coupling remodelling increased the risk of conduction block, an essential factor for the genesis of re-entry. In 2D and 3D anatomical models, the dynamical behaviours of re-entrant excitation waves are also altered by membrane channel modelling. This study provides insights to understand the pro-arrhythmic effects of AF-induced reaction and diffusion remodelling in atrial tissue.

Initial-boundary value problems for multi-term time-fractional diffusion equations with x-dependent coefficients

OpenAIRE

Li, Zhiyuan; Huang, Xinchi; Yamamoto, Masahiro

2018-01-01

In this paper, we discuss an initial-boundary value problem (IBVP) for the multi-term time-fractional diffusion equation with x-dependent coefficients. By means of the Mittag-Leffler functions and the eigenfunction expansion, we reduce the IBVP to an equivalent integral equation to show the unique existence and the analyticity of the solution for the equation. Especially, in the case where all the coefficients of the time-fractional derivatives are non-negative, by the Laplace and inversion L...

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Development of 3D multi-group neutron diffusion code for hexagonal geometry

International Nuclear Information System (INIS)

Sun Wei; Wang Kan; Ni Dongyang; Li Qing

2013-01-01

Based on the theory of new flux expansion nodal method to solve the neutron diffusion equations, the intra-nodal fluence rate distribution was expanded in a series of analytic basic functions for each group. In order to improve the accuracy of calculation result, continuities of neutron fluence rate and current were utilized across the nodal surfaces. According to the boundary conditions, the iteration method was adopted to solve the diffusion equation, where inner iteration speedup method is Gauss-Seidel method and outer is Lyusternik-Wagner. A new speedup method (one-outer-iteration and multi-inner-iteration method) was proposed according to the characteristic that the convergence speed of multiplication factor is faster than that of neutron fluence rate and the update of inner iteration matrix is slow. Based on the proposed model, the code HANDF-D was developed and tested by 3D two-group vver440 benchmark, experiment 2 of HFETR, 3D four-group thermal reactor benchmark, and 3D seven-group fast reactor benchmark. The numerical results show that HANDF-D can predict accurately the multiplication factor and nodal powers. (authors)

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.

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...

Quantitative diffusion MRI using reduced field-of-view and multi-shot acquisition techniques: Validation in phantoms and prostate imaging.

Science.gov (United States)

Zhang, Yuxin; Holmes, James; Rabanillo, Iñaki; Guidon, Arnaud; Wells, Shane; Hernando, Diego

2018-04-17

To evaluate the reproducibility of quantitative diffusion measurements obtained with reduced Field of View (rFOV) and Multi-shot EPI (msEPI) acquisitions, using single-shot EPI (ssEPI) as a reference. Diffusion phantom experiments, and prostate diffusion-weighted imaging in healthy volunteers and patients with known or suspected prostate cancer were performed across the three different sequences. Quantitative diffusion measurements of apparent diffusion coefficient, and diffusion kurtosis parameters (healthy volunteers), were obtained and compared across diffusion sequences (rFOV, msEPI, and ssEPI). Other possible confounding factors like b-value combinations and acquisition parameters were also investigated. Both msEPI and rFOV have shown reproducible quantitative diffusion measurements relative to ssEPI; no significant difference in ADC was observed across pulse sequences in the standard diffusion phantom (p = 0.156), healthy volunteers (p ≥ 0.12) or patients (p ≥ 0.26). The ADC values within the non-cancerous central gland and peripheral zone of patients were 1.29 ± 0.17 × 10 -3  mm 2 /s and 1.74 ± 0.23 × 10 -3  mm 2 /s respectively. However, differences in quantitative diffusion parameters were observed across different number of averages for rFOV, and across b-value groups and diffusion models for all the three sequences. Both rFOV and msEPI have the potential to provide high image quality with reproducible quantitative diffusion measurements in prostate diffusion MRI. Copyright © 2018 Elsevier Inc. All rights reserved.

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).

Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

Science.gov (United States)

Everaers, Ralf; Rosa, Angelo

2012-01-07

The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

Reliability of diffusion-weighted imaging in acute ischemic stroke. A multi-institutional multivendor validation study

International Nuclear Information System (INIS)

Sasaki, Makoto; Yamada, Kei; Watanabe, Yoshiyuki; Matsui, Mieko; Ida, Masahiro

2006-01-01

Diffusion-weighted imaging (DWI) is widely applied for evaluating patients with acute ischemic stroke. However, its display conditions are different among institutions, and reliability of the apparent diffusion coefficient (ADC) has not been validated enough. Recently, we proposed an easy-to-use technique to standardize display conditions, in which window width and level are normalized by the signal intensity of brain tissue on b0 images. We carried out a multi-institutional multivendor study, and revealed that the technique successfully minimized difference in the display condition among institutions and vendors. On the other hand, we found that the ADC value is significantly different among vendors and static magnetic fields, suggesting that the ADC should be evaluated semiquantitatively. Standardization and technical advancement are considered to be necessary to improve reliability of DWI in acute stroke managements. (author)

Room temperature electrodeposition of actinides from ionic solutions

Science.gov (United States)

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

2017-04-25

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

SC lipid model membranes designed for studying impact of ceramide species on drug diffusion and permeation--part II: diffusion and permeation of model drugs.

Science.gov (United States)

Ochalek, M; Podhaisky, H; Ruettinger, H-H; Wohlrab, J; Neubert, R H H

2012-10-01

The barrier function of two quaternary stratum corneum (SC) lipid model membranes, which were previously characterized with regard to the lipid organization, was investigated based on diffusion studies of model drugs with varying lipophilicities. Diffusion experiments of a hydrophilic drug, urea, and more lipophilic drugs than urea (i.e. caffeine, diclofenac sodium) were conducted using Franz-type diffusion cells. The amount of permeated drug was analyzed using either HPLC or CE technique. The subjects of interest in the present study were the investigation of the influence of physicochemical properties of model drugs on their diffusion and permeation through SC lipid model membranes, as well as the study of the impact of the constituents of these artificial systems (particularly ceramide species) on their barrier properties. The diffusion through both SC lipid model membranes and the human SC of the most hydrophilic model drug, urea, was faster than the permeation of the more lipophilic drugs. The slowest rate of permeation through SC lipid systems occurred in the case of caffeine. The composition of SC lipid model membranes has a significant impact on their barrier function. Model drugs diffused and permeated faster through Membrane II (presence of Cer [EOS]). In terms of the barrier properties, Membrane II is much more similar to the human SC than Membrane I. Copyright © 2012 Elsevier B.V. All rights reserved.

Diffusion-controlled oxygen reduction on multi-copper oxidase-adsorbed carbon aerogel electrodes without mediator

Energy Technology Data Exchange (ETDEWEB)

Tsujimura, S.; Kamitaka, Y.; Kano, K. [Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Sakyo-ku, Kyoto (Japan)

2007-12-15

Bioelectrocatalytic reduction of O{sub 2} into water was archived at diffusion-controlled rate by using enzymes (laccase from Trametes sp. and bilirubin oxidase from Myrothecium verrucaria, which belong to the family of multi-copper oxidase) adsorbed on mesoporous carbon aerogel particle without a mediator. The current density was predominantly controlled by the diffusion of dissolved O{sub 2} in rotating-disk electrode experiments, and reached a value as large as 10 mA cm{sup -2} at 1 atm O{sub 2}, 25 C, and 8,000 rpm on the laccase-adsorbed electrode. The overpotential of the bioelectrocatalytic reduction of O{sub 2} was 0.4-0.55 V smaller than that observed on a Pt disk electrode. Without any optimization, the laccase-adsorbed biocathode showed stable current intensity of the O{sub 2} reduction in an air-saturated buffer at least for 10 days under continuous flow system. (Abstract Copyright [2007], Wiley Periodicals, Inc.)

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.

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

Science.gov (United States)

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

2016-01-12

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

Modelling mass diffusion for a multi-layer sphere immersed in a semi-infinite medium: application to drug delivery.

Science.gov (United States)

Carr, Elliot J; Pontrelli, Giuseppe

2018-04-12

We present a general mechanistic model of mass diffusion for a composite sphere placed in a large ambient medium. The multi-layer problem is described by a system of diffusion equations coupled via interlayer boundary conditions such as those imposing a finite mass resistance at the external surface of the sphere. While the work is applicable to the generic problem of heat or mass transfer in a multi-layer sphere, the analysis and results are presented in the context of drug kinetics for desorbing and absorbing spherical microcapsules. We derive an analytical solution for the concentration in the sphere and in the surrounding medium that avoids any artificial truncation at a finite distance. The closed-form solution in each concentric layer is expressed in terms of a suitably-defined inverse Laplace transform that can be evaluated numerically. Concentration profiles and drug mass curves in the spherical layers and in the external environment are presented and the dependency of the solution on the mass transfer coefficient at the surface of the sphere analyzed. Copyright © 2018 Elsevier Inc. All rights reserved.

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.

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

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.

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

Radial diffusion of a minority species in a tokamak due to ICRH

International Nuclear Information System (INIS)

Vacca, L.

1993-01-01

The author studies the transport of a minority species in a scenario where minority ions in a tokamak are heated by fast Alfven waves having a resonance layer in a tokamak. He does not assume the minority distribution function to be a Maxwellian at leading order, as transport theory generally assumes, but adopts a more realistic model where the strong anisotropy of the distribution function is accounted for. This anisotropy has been observed in experiments and is predicted by numerical calculations based on Fokker-Planck equation with quasilinear diffusion. By adopting a different ordering from that used in previous work on transport due to waves and taking moments of the kinetic equation which includes the rf driving term, he calculates the fluxes of the resonant minority species accounting for collisions of minority with bulk electrons and ion species. Finally he makes comparison of fluxes of rf-heated minority with standard neoclassical predictions (no rf source present) showing the enhancement in transport introduced by the presence of both a strongly anisotropic distribution function and an rf source

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.

Theoretical and experimental determination of matrix diffusion and related solute transport properties of fractured tuffs from the Nevada Test Site

International Nuclear Information System (INIS)

Walter, G.R.

1982-10-01

Theoretical and experimental studies of the chemical and physical factors which affect molecular diffusion of dissolved substances from fractures into a tuffaceous rock matrix have been made on rocks from G-Tunnel and Yucca Mountain at the Nevada Test Site (NTS). A variety of groundwater tracers, which may be useful in field tests at the NTS, have also been developed and tested. Although a number of physical/chemical processes may cause nonconvective transport of dissolved species from fractures into the tuff matrix, molecular diffusion seems to be the most important process. Molecular diffusion in these rocks is controlled by the composition of the groundwater through multicomponent effects and several rock properties. The porosities of the samples studied ranged from about 0.1 to 0.4. The constrictivity-tortuosity parameter ranged from 0.1 and 0.3 and effective matrix-diffusion coefficients were measured to be between 2 to 17. x 10 -7 c, 2 /s for sodium halides and sodium pentafluorobenzoate. Total porosity was found to be the principle factor accounting for the variation in effective diffusion coefficients. The constrictivity-tortuosity factor was found to have a fair correlation (r = 0.75) with the median pore diameters measured by mercury intrusion. Measurements of bulk-rock electrical impedance changes with frequency indicate that the constrictivity factor has a maximum value of 0.8 to 1, but may be smaller. If the larger values are correct, then the diffusion paths in tuff are more tortuous than in granular media. Computation of the full diffusion-coefficient matrix for various tracers in J-13 well water from the NTS indicates coupling of the diffusion fluxes of all ionic species. These effects are being incorporated into a numerical model of multicomponent-matrix diffusion

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

Science.gov (United States)

Nakatani, Nobutake; Kozaki, Daisuke; Tanaka, Kazuhiko

2012-04-01

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

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

NARCIS (Netherlands)

Suttorp, L.G.; Ebeling, W.

1992-01-01

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

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

Directory of Open Access Journals (Sweden)

Andrew Wilby

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

Determination of mercury species by the diffusive gradient in thin film technique and liquid chromatography – atomic fluorescence spectrometry after microwave extraction

Energy Technology Data Exchange (ETDEWEB)

Pelcová, Pavlína, E-mail: pavlina.pelcova@mendelu.cz; Dočekalová, Hana, E-mail: hana.docekalova@mendelu.cz; Kleckerová, Andrea, E-mail: andrea.kleckerova@mendelu.cz

2015-03-25

Highlights: • DGT–MAE–LC–CV-AFS method was developed for determination of four mercury species. • The microwave extraction was used for isolation of mercury species from resin gels. • Optimized DGT–MAE–LC–CV-AFS method provides low detection limits (13–38 ng L{sup −1}). • The diffusion coefficients of four mercury species were simultaneously determined. - Abstract: A diffusive gradient in thin films technique (DGT) was combined with liquid chromatography (LC) and cold vapor atomic fluorescence spectrometry (CV-AFS) for the simultaneous quantification of four mercury species (Hg{sup 2+}, CH{sub 3}Hg{sup +}, C{sub 2}H{sub 5}Hg{sup +}, and C{sub 6}H{sub 5}Hg{sup +}). After diffusion through an agarose diffusive layer, the mercury species were accumulated in resin gels containing thiol-functionalized ion-exchange resins (Duolite GT73, and Ambersep GT74). A microwave-assisted extraction (MAE) in the presence of 6 M HCl and 5 M HCl (55 °C, 15 min) was used for isolation of mercury species from Ambersep and Duolite resin gels, respectively. The extraction efficiency was higher than 95.0% (RSD 3.5%). The mercury species were separated with a mobile phase containing 6.2% methanol + 0.05% 2-mercaptoethanol + 0.02 M ammonium acetate with a stepwise increase of methanol content up to 80% in the 16th min on a Zorbax C18 reverse phase column. The LODs of DGT–MAE–LC–CV-AFS method were 38 ng L{sup −1} for CH{sub 3}Hg{sup +}, 13 ng L{sup −1} for Hg{sup 2+}, 34 ng L{sup −1} for C{sub 2}H{sub 5}Hg{sup +} and 30 ng L{sup −1} for C{sub 6}H{sub 5}Hg{sup +} for 24 h DGT accumulation at 25 °C.

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.

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.

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

International Nuclear Information System (INIS)

Horiuchi, Yukihiko

1986-01-01

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

Extended phase graphs with anisotropic diffusion

Science.gov (United States)

Weigel, M.; Schwenk, S.; Kiselev, V. G.; Scheffler, K.; Hennig, J.

2010-08-01

The extended phase graph (EPG) calculus gives an elegant pictorial description of magnetization response in multi-pulse MR sequences. The use of the EPG calculus enables a high computational efficiency for the quantitation of echo intensities even for complex sequences with multiple refocusing pulses with arbitrary flip angles. In this work, the EPG concept dealing with RF pulses with arbitrary flip angles and phases is extended to account for anisotropic diffusion in the presence of arbitrary varying gradients. The diffusion effect can be expressed by specific diffusion weightings of individual magnetization pathways. This can be represented as an action of a linear operator on the magnetization state. The algorithm allows easy integration of diffusion anisotropy effects. The formalism is validated on known examples from literature and used to calculate the effective diffusion weighting in multi-echo sequences with arbitrary refocusing flip angles.

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.

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

International Nuclear Information System (INIS)

Cavalcante, Maria Goretti.

1992-04-01

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

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.

Study on solid-liquid interfacial phenomena and advancement of migration model in diffusion and migration processes of radionuclides in buffer materials and rock matrixes for disposal of radioactive wastes

International Nuclear Information System (INIS)

Sato, Haruo

2004-06-01

This study was performed particularly focused on diffusive pathway and effects receive when nuclides and ions diffuse near solid-liquid interface, among various interactions occurring in the diffusion process of nuclides and ions in buffer material and rock matrix composing multi-barrier system of the geological disposal of radioactive wastes. This study was carried out with the following objectives. (1) To clarify the effects of porewater chemistry (particularly ionic strength) and changes in diffusive pathway and micropore structure on diffusion from the viewpoint of thermodynamics. (2) To obtain information with regard to porewater properties, particularly viscosity. (3) To apply for predictions of diffusivities and diffusion process by developing a model concerning electrostatic interaction with ions near solid-liquid interface and viscosity distribution. This report consists of 9 chapters. Chapter 1 is the introduction, in which the background and objectives for this study are explained. In chapter 2, it is reported on physical and chemical properties for sandstone (Shirahama sandstone), of which fundamental data and information for diffusion is quite limited and physical properties for bentonite, which is important as a buffer material. In chapter 3, it is discussed on the results studied using tritiated water and deuterated water for the orientation properties of clay particles and the effect of the orientation of clay particles on diffusive pathway in compacted bentonite. In chapter 4, it is discussed on the effects of the orientation of clay particles and ionic strength on diffusivities and activation energies for Cs + and I - ions in compacted bentonite. In chapter 5, it is reported on the diffusion properties of Cs + and I - ions in sandstone obtained by a non-steady state diffusion method and it is discussed on applicability of a solid-liquid interfacial model based on electric double layer theory. In chapter 6, it is reported on thermodynamic

Ionic dependence of sulphur mustard cytotoxicity

International Nuclear Information System (INIS)

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

2010-01-01

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

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

Imaging carbon nanotube interactions, diffusion, and stability in nanopores.

Science.gov (United States)

Eichmann, Shannon L; Smith, Billy; Meric, Gulsum; Fairbrother, D Howard; Bevan, Michael A

2011-07-26

We report optical microscopy measurements of three-dimensional trajectories of individual multiwalled carbon nanotubes (MWCNTs) in nanoscale silica slit pores. Trajectories are analyzed to nonintrusively measure MWCNT interactions, diffusion, and stability as a function of pH and ionic strength. Evanescent wave scattering is used to track MWCNT positions normal to pore walls with nanometer-scale resolution, and video microscopy is used to track lateral positions with spatial resolution comparable to the diffraction limit. Analysis of MWCNT excursions normal to pore walls yields particle-wall potentials that agree with theoretical electrostatic and van der Waals potentials assuming a rotationally averaged potential of mean force. MWCNT lateral mean square displacements are used to quantify translational diffusivities, which are comparable to predictions based on the best available theories. Finally, measured MWCNT pH and ionic strength dependent stabilities are in excellent agreement with predictions. Our findings demonstrate novel measurement and modeling tools to understand the behavior of confined MWCNTs relevant to a broad range of applications.

A multi-probe thermophoretic soot sampling system for high-pressure diffusion flames

Energy Technology Data Exchange (ETDEWEB)

Vargas, Alex M.; Gülder, Ömer L. [Institute for Aerospace Studies, University of Toronto, Toronto, Ontario M3H 5T6 (Canada)

2016-05-15

Optical diagnostics and physical probing of the soot processes in high pressure combustion pose challenges that are not faced in atmospheric flames. One of the preferred methods of studying soot in atmospheric flames is in situ thermophoretic sampling followed by transmission electron microscopy imaging and analysis for soot sizing and morphology. The application of this method of sampling to high pressures has been held back by various operational and mechanical problems. In this work, we describe a rotating disk multi-probe thermophoretic soot sampling system, driven by a microstepping stepper motor, fitted into a high-pressure chamber capable of producing sooting laminar diffusion flames up to 100 atm. Innovative aspects of the sampling system design include an easy and precise control of the sampling time down to 2.6 ms, avoidance of the drawbacks of the pneumatic drivers used in conventional thermophoretic sampling systems, and the capability to collect ten consecutive samples in a single experimental run. Proof of principle experiments were performed using this system in a laminar diffusion flame of methane, and primary soot diameter distributions at various pressures up to 10 atm were determined. High-speed images of the flame during thermophoretic sampling were recorded to assess the influence of probe intrusion on the flow field of the flame.

CTD: a computer program to solve the three dimensional multi-group diffusion equation in X, Y, Z, and triangular Z geometries

Energy Technology Data Exchange (ETDEWEB)

Fletcher, J K

1973-05-01

CTD is a computer program written in Fortran 4 to solve the multi-group diffusion theory equations in X, Y, Z and triangular Z geometries. A power print- out neutron balance and breeding gain are also produced. 4 references. (auth)

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

Science.gov (United States)

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

2015-01-01

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

Hopf bifurcation in a reaction-diffusive two-species model with nonlocal delay effect and general functional response

International Nuclear Information System (INIS)

Han, Renji; Dai, Binxiang

2017-01-01

Highlights: • We model general two-dimensional reaction-diffusion with nonlocal delay. • The existence of unique positive steady state is studied. • The bilinear form for the proposed system is given. • The existence, direction of Hopf bifurcation are given by symmetry method. - Abstract: A nonlocal delayed reaction-diffusive two-species model with Dirichlet boundary condition and general functional response is investigated in this paper. Based on the Lyapunov–Schmidt reduction, the existence, bifurcation direction and stability of Hopf bifurcating periodic orbits near the positive spatially nonhomogeneous steady-state solution are obtained, where the time delay is taken as the bifurcation parameter. Moreover, the general results are applied to a diffusive Lotka–Volterra type food-limited population model with nonlocal delay effect, and it is found that diffusion and nonlocal delay can also affect the other dynamic behavior of the system by numerical experiments.

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.

A Multi-Element Diffuser Augmented Wind Turbine

Directory of Open Access Journals (Sweden)

Søren Hjort

2014-05-01

Full Text Available A new class of diffuser augmented wind turbines (DAWTs is presented. The new diffuser concept exploits aero-dynamic principles for the creation of high-lift airfoil configurations known from the aircraft industry. Combining this with our objective of obtaining a compact power-efficient design has enabled creation of a family of DAWT designs with energy capture potentials which exceed the power efficiency based on the diffuser exit area by 50%. The paper presents the 1D momentum theory governing the DAWTs, and discusses upper limits for power extraction, similar to the Betz limit applicable for bare Horizontal-Axis Wind Turbines (HAWTs. Inviscid axisymmetric panel code calculations are then used to drive the diffuser design towards higher power coefficients. Axisymmetric actuator disk Navier-Stokes calculations reveal the types of stall that inhibit the functionality of the ideal inviscid optimum, leading the design towards the new class of DAWTs. DAWT performance has been differently measured over time, creating confusion. Proper comparison with performance of existing DAWT designs is therefore emphasized. This involves reference to established literature results, and recalculation of earlier DAWT designs in an attempt to project all results onto a common metric.

Solar systems diffusion in local markets

International Nuclear Information System (INIS)

Sidiras, D.K.; Koukios, E.G.

2004-01-01

This paper reports on a study of the driving forces and barriers of the spectacular diffusion of solar energy use for domestic hot-water production in Greece. Through the various kinds of questionnaires used in this work, the main diffusion actors have been requested to grade the various diffusion factors identified by desk and preliminary field research. Households identify a number of economic (available family income), technical (new technologies), political (new incentives), and socio-cultural (sensitivity in energy matters) factors as dominant. According to the solar industry, advertising, distribution and quality control standards have to be added to the list of critical factors. Technical experts contribute with identifying, besides R and D, public awareness on energy matters. Solar collector diffusion, despite the fact that it has followed a market-driven mechanism, was revealed to be a multi-actor, multi-dimensional and multi-parametric phenomenon. Presently, the phenomenon is constrained by the available family income, with technology-related factors, i.e., research, and standardization quality control, playing increasing roles

Multi scale experimental study of water and ionic transport in porous charged media: clays

International Nuclear Information System (INIS)

Cadene, A.

2005-10-01

Clays are porous media of industrial interest. Due to their retention capacities and low permeability to water, they are the principal candidate for the conception of engineered barriers radioactive waste disposal. The main interest of this study is the experimental determination of the cationic and water dynamics in montmorillonite and fluoro-hectorite at low water contents This latter synthetic smectite has been used as a model clay to help the interpretation of the results issued from the first natural one. After a summary on the clayey system, this work reports the many experimental techniques (Atomic Force Microscopy, Photo-Correlation Spectroscopy, Micro-calorimetry, Powder Diffraction) used during the preliminary study concerning structural characterisation of the samples. The study of the sodic form of smectites with the use of a combination of quasi-elastic neutron scattering techniques (Time of Flight and Spin Echo) succeeded to water diffusion coefficients but also to a discernment of the limits of such techniques. Experiments with montmorillonite samples are in agreement with the simulations, so tending to a validation of the models. Experimental data obtained from synthetic hectorites will be in the near future compared to simulations In the last part, this work shows the application of Broad Band Dielectric Spectroscopy for the investigation of ionic dynamic in these porous media. Many models have been developed for the interpretation of the experimental raw data obtained with this technique. (author)

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.

Multi-Shell Hybrid Diffusion Imaging (HYDI) at 7 Tesla in TgF344-AD Transgenic Alzheimer Rats.

Science.gov (United States)

Daianu, Madelaine; Jacobs, Russell E; Weitz, Tara M; Town, Terrence C; Thompson, Paul M

2015-01-01

Diffusion weighted imaging (DWI) is widely used to study microstructural characteristics of the brain. Diffusion tensor imaging (DTI) and high-angular resolution imaging (HARDI) are frequently used in radiology and neuroscience research but can be limited in describing the signal behavior in composite nerve fiber structures. Here, we developed and assessed the benefit of a comprehensive diffusion encoding scheme, known as hybrid diffusion imaging (HYDI), composed of 300 DWI volumes acquired at 7-Tesla with diffusion weightings at b = 1000, 3000, 4000, 8000 and 12000 s/mm2 and applied it in transgenic Alzheimer rats (line TgF344-AD) that model the full clinico-pathological spectrum of the human disease. We studied and visualized the effects of the multiple concentric "shells" when computing three distinct anisotropy maps-fractional anisotropy (FA), generalized fractional anisotropy (GFA) and normalized quantitative anisotropy (NQA). We tested the added value of the multi-shell q-space sampling scheme, when reconstructing neural pathways using mathematical frameworks from DTI and q-ball imaging (QBI). We show a range of properties of HYDI, including lower apparent anisotropy when using high b-value shells in DTI-based reconstructions, and increases in apparent anisotropy in QBI-based reconstructions. Regardless of the reconstruction scheme, HYDI improves FA-, GFA- and NQA-aided tractography. HYDI may be valuable in human connectome projects and clinical research, as well as magnetic resonance research in experimental animals.

Light source distribution and scattering phase function influence light transport in diffuse multi-layered media

Science.gov (United States)

Vaudelle, Fabrice; L'Huillier, Jean-Pierre; Askoura, Mohamed Lamine

2017-06-01

Red and near-Infrared light is often used as a useful diagnostic and imaging probe for highly scattering media such as biological tissues, fruits and vegetables. Part of diffusively reflected light gives interesting information related to the tissue subsurface, whereas light recorded at further distances may probe deeper into the interrogated turbid tissues. However, modelling diffusive events occurring at short source-detector distances requires to consider both the distribution of the light sources and the scattering phase functions. In this report, a modified Monte Carlo model is used to compute light transport in curved and multi-layered tissue samples which are covered with a thin and highly diffusing tissue layer. Different light source distributions (ballistic, diffuse or Lambertian) are tested with specific scattering phase functions (modified or not modified Henyey-Greenstein, Gegenbauer and Mie) to compute the amount of backscattered and transmitted light in apple and human skin structures. Comparisons between simulation results and experiments carried out with a multispectral imaging setup confirm the soundness of the theoretical strategy and may explain the role of the skin on light transport in whole and half-cut apples. Other computational results show that a Lambertian source distribution combined with a Henyey-Greenstein phase function provides a higher photon density in the stratum corneum than in the upper dermis layer. Furthermore, it is also shown that the scattering phase function may affect the shape and the magnitude of the Bidirectional Reflectance Distribution (BRDF) exhibited at the skin surface.

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.

Induced- and alternating-current electro-osmotic control of the diffusion layer growth in a microchannel-membrane interface device

Science.gov (United States)

Park, Sinwook; Yossifon, Gilad

2014-11-01

The passage of an electric current through an ionic permselective medium under an applied electric field is characterized by the formation of ionic concentration gradients, which result in regions of depleted and enriched ionic concentration at opposite ends of the medium. Induced-current electro-osmosis (ICEO) and alternating-current-electro-osmosis (ACEO) are shown to control the growth of the diffusion layer (DL) which, in turn, controls the diffusion limited ion transport through the microchannel-membrane system. We fabricated and tested devices made of a Nafion membrane connecting two opposite PDMS microchannels. An interdigitated electrode array was embedded within the microchannel with various distances from the microchannel-membrane interface. The induced ICEO (floating electrodes) / ACEO (active electrodes) vortices formed at the electrode array stir the fluid and thereby suppress the growth of the DL. The intensity of the ACEO vortices is controlled by either varying the voltage amplitude or the frequency, each having its own unique effect. Enhancement of the limiting current by on-demand control of the diffusion length is of importance in on-chip electro-dialysis, desalination and preconcentration of analytes.

An approximate stationary solution for multi-allele neutral diffusion with low mutation rates.

Science.gov (United States)

Burden, Conrad J; Tang, Yurong

2016-12-01

We address the problem of determining the stationary distribution of the multi-allelic, neutral-evolution Wright-Fisher model in the diffusion limit. A full solution to this problem for an arbitrary K×K mutation rate matrix involves solving for the stationary solution of a forward Kolmogorov equation over a (K-1)-dimensional simplex, and remains intractable. In most practical situations mutations rates are slow on the scale of the diffusion limit and the solution is heavily concentrated on the corners and edges of the simplex. In this paper we present a practical approximate solution for slow mutation rates in the form of a set of line densities along the edges of the simplex. The method of solution relies on parameterising the general non-reversible rate matrix as the sum of a reversible part and a set of (K-1)(K-2)/2 independent terms corresponding to fluxes of probability along closed paths around faces of the simplex. The solution is potentially a first step in estimating non-reversible evolutionary rate matrices from observed allele frequency spectra. Copyright © 2016 Elsevier Inc. All rights reserved.

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.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-07-15

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

Erosion of sodium bentonite by flow and colloid diffusion

International Nuclear Information System (INIS)

Moreno, L.; Liu, L.; Neretnieks, I.

2011-01-01

Smectite gel formed at the outer part of a bentonite buffer in granitic rock could expand into rock fractures with seeping water. Such a gel can release colloids into low ionic strength waters. In addition the gel/sol can itself slowly flow downstream when it has reached a low particle concentration sufficient to decrease the viscosity to allow flow. The erosion due to the combined effects of particle diffusion and gel/sol flow is modelled for a thin fracture into which the gel expands influenced by various forces between and on particles. Some of the forces such as the electrical double layer force and viscous force are strongly influenced by the ionic strength of the pore water. Changes in the ionic strength due to diffusion and dilution of ions in the expanding clay are modelled simultaneously with the gel expansion, flow of gel and colloid release to the seeping water. The model includes description of flow of the seeping fluid, which gradually turns from pure water to sol to more dense gel as the smectite source is approached. The model also describes expansion of the gel/sol and colloid release and flow and diffusion of ions in the system. The coupled models are solved using a numerical code. The results show that the gel will flow with a non-negligible flowrate when its volume fraction is below 1%, but that the erosion and loss of smectite is not much influenced by the concentration of sodium in the clay or in the approaching seeping water, if they are kept below the Critical Coagulation Concentration, CCC. (authors)

Ionic liquid-assisted synthesis of highly dispersive bowknot-like ZnO microrods for photocatalytic applications

International Nuclear Information System (INIS)

Zhao, Shuo; Zhang, Yiwei; Zhou, Yuming; Zhang, Chao; Sheng, Xiaoli; Fang, Jiasheng; Zhang, Mingyu; Yang, Yong

2017-01-01

Highlights: • Ionic liquid was used as template for dispersive bowknot-like ZnO microrods. • The bowknot-like ZnO consists of individual microrods whose size is about 1 μm. • The formation mechanism of the ZnO materials is tentatively elucidated. • The bowknot-like ZnO exhibited the high catalytic activity in the photodegradation. • Photocatalytic activity is a result of the combination of various factors. - Abstract: Here we present a facile method for the preparation of highly dispersive ZnO materials by using ionic liquid 1-methyl-3-[3′-(trimethoxysilyl) propyl] imidazolium chloride as the template. The influence of ionic liquid concentration and calcined atmosphere on the photoactivity is studied. The samples were characterized by X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), scanning electron microscope (SEM), N_2 gas sorption and ultraviolet-visible diffuse reflectance spectroscopy. The results showed that the as-fabricated ZnO materials consisted of individual microrods with self-assembled bowknot-like architecture whose size was about 1 μm. The formation mechanism of the bowknot-like ZnO materials which is based on the self-assembly of ionic liquid is tentatively elucidated. Moreover, the ZnO-2.6N sample exhibited the higher activity for the photodegradation of MB than the photodegradation of MO and RhB. Furthermore, it was found that the ZnO materials calcined under air atmosphere showed the better photocatalytic activities than that of samples calcined under nitrogen atmosphere in the degradation of methylene blue (MB) under UV irradiation. And the special structure, surface area, adsorption capability of dye, the separation rate of photogenerated electron–hole pairs and band gap had effects on the photocatalytic activity of ZnO photocatalysts. O_2·"− was the main active species for the photocatalytic degradation of MB. It is valuable to develop this facile route preparing

Ionic liquid-assisted synthesis of highly dispersive bowknot-like ZnO microrods for photocatalytic applications

Energy Technology Data Exchange (ETDEWEB)

Zhao, Shuo [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Zhang, Yiwei, E-mail: zhangchem@seu.edu.cn [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Zhou, Yuming, E-mail: ymzhou@seu.edu.cn [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Zhang, Chao; Sheng, Xiaoli; Fang, Jiasheng; Zhang, Mingyu [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Yang, Yong [School of Chemical Engineering, Nanjing University of Science and Technology, 200 Xiao Ling Wei St, Nanjing 210094, Jiangsu (China)

2017-04-01

Highlights: • Ionic liquid was used as template for dispersive bowknot-like ZnO microrods. • The bowknot-like ZnO consists of individual microrods whose size is about 1 μm. • The formation mechanism of the ZnO materials is tentatively elucidated. • The bowknot-like ZnO exhibited the high catalytic activity in the photodegradation. • Photocatalytic activity is a result of the combination of various factors. - Abstract: Here we present a facile method for the preparation of highly dispersive ZnO materials by using ionic liquid 1-methyl-3-[3′-(trimethoxysilyl) propyl] imidazolium chloride as the template. The influence of ionic liquid concentration and calcined atmosphere on the photoactivity is studied. The samples were characterized by X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), scanning electron microscope (SEM), N{sub 2} gas sorption and ultraviolet-visible diffuse reflectance spectroscopy. The results showed that the as-fabricated ZnO materials consisted of individual microrods with self-assembled bowknot-like architecture whose size was about 1 μm. The formation mechanism of the bowknot-like ZnO materials which is based on the self-assembly of ionic liquid is tentatively elucidated. Moreover, the ZnO-2.6N sample exhibited the higher activity for the photodegradation of MB than the photodegradation of MO and RhB. Furthermore, it was found that the ZnO materials calcined under air atmosphere showed the better photocatalytic activities than that of samples calcined under nitrogen atmosphere in the degradation of methylene blue (MB) under UV irradiation. And the special structure, surface area, adsorption capability of dye, the separation rate of photogenerated electron–hole pairs and band gap had effects on the photocatalytic activity of ZnO photocatalysts. O{sub 2}·{sup −} was the main active species for the photocatalytic degradation of MB. It is valuable to develop this facile

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

Green's function method and its application to verification of diffusion models of GASFLOW code

International Nuclear Information System (INIS)

Xu, Z.; Travis, J.R.; Breitung, W.

2007-07-01

To validate the diffusion model and the aerosol particle model of the GASFLOW computer code, theoretical solutions of advection diffusion problems are developed by using the Green's function method. The work consists of a theory part and an application part. In the first part, the Green's functions of one-dimensional advection diffusion problems are solved in infinite, semi-infinite and finite domains with the Dirichlet, the Neumann and/or the Robin boundary conditions. Novel and effective image systems especially for the advection diffusion problems are made to find the Green's functions in a semi-infinite domain. Eigenfunction method is utilized to find the Green's functions in a bounded domain. In the case, key steps of a coordinate transform based on a concept of reversed time scale, a Laplace transform and an exponential transform are proposed to solve the Green's functions. Then the product rule of the multi-dimensional Green's functions is discussed in a Cartesian coordinate system. Based on the building blocks of one-dimensional Green's functions, the multi-dimensional Green's function solution can be constructed by applying the product rule. Green's function tables are summarized to facilitate the application of the Green's function. In the second part, the obtained Green's function solutions benchmark a series of validations to the diffusion model of gas species in continuous phase and the diffusion model of discrete aerosol particles in the GASFLOW code. Perfect agreements are obtained between the GASFLOW simulations and the Green's function solutions in case of the gas diffusion. Very good consistencies are found between the theoretical solutions of the advection diffusion equations and the numerical particle distributions in advective flows, when the drag force between the micron-sized particles and the conveying gas flow meets the Stokes' law about resistance. This situation is corresponding to a very small Reynolds number based on the particle

Mass transfer of SCWO processes: Molecular diffusion and mass transfer coefficients of inorganic nitrate species in sub- and supercritical water

Energy Technology Data Exchange (ETDEWEB)

Goemans, M.G.E.; Gloyna, E.F. [Univ. of Texas, Austin, TX (United States). Dept. of Civil Engineering; Buelow, S.J. [Los Alamos National Lab., NM (United States)

1996-04-01

Molecular diffusion coefficients of lithium-, sodium-, potassium-, cesium-, calcium-, and strontium nitrate in subcritical water were determined by analysis of Taylor dispersion profiles. Pressures ranged from 300 to 500 bar at temperatures ranging from 25{degrees}C to 300{degrees}C. The reported diffusion values were determined at infinite dilution. Molecular diffusion coefficients were 10 to 20 times faster in near-critical subcritical water than in water at ambient temperature and pressure (ATP). These findings implied that the diffusion rates were more liquid like than they were gas like, hence experimental results were correlated with diffusion models for liquids. The subcritical diffusion data presented in this work, and supercritical diffusion results published elsewhere were correlated with hydrodynamic diffusion equations. Both the Wilke-Chang correlation and the Stokes-Einstein equation yielded predictions within 10% of the experimental results if the structure of the diffusing species could be estimated. The effect of the increased diffusion rates on mass transfer rates in supercritical water oxidation applications was quantified, with emphasis on heterogeneous oxidation processes. This study and results published elsewhere showed that diffusion limited conditions are much more likely to be encountered in SCWO processes than commonly acknowledged.

A multi-criteria approach to Great Barrier Reef catchment (Queensland, Australia) diffuse-source pollution problem.

Science.gov (United States)

Greiner, R; Herr, A; Brodie, J; Haynes, D

2005-01-01

This paper presents a multi-criteria based tool for assessing the relative impact of diffuse-source pollution to the Great Barrier Reef (GBR) from the river basins draining into the GBR lagoon. The assessment integrates biophysical and ecological data of water quality and pollutant concentrations with socio-economic information pertaining to non-point source pollution and (potential) pollutant impact. The tool generates scores for each river basin against four criteria, thus profiling the basins and enabling prioritization of management alternatives between and within basins. The results support policy development for pollution control through community participation, scientific data integration and expert knowledge contributed by people from across the catchment. The results specifically provided support for the Reef Water Quality Protection Plan, released in October 2003. The aim of the plan is to provide a framework for reducing discharge of sediment, nutrient and other diffuse-source loads and (potential) impact of that discharge and for prioritising management actions both between and within river basins.

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

Polyelectrolyte brushes in mixed ionic medium studied via intermolecular forces

Science.gov (United States)

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

2011-03-01

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

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

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

International Nuclear Information System (INIS)

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

2005-01-01

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

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.

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).

Multi-diffusive nonlinear Fokker–Planck equation

International Nuclear Information System (INIS)

Ribeiro, Mauricio S; Casas, Gabriela A; Nobre, Fernando D

2017-01-01

Nonlinear Fokker–Planck equations, characterized by more than one diffusion term, have appeared recently in literature. Here, it is shown that these equations may be derived either from approximations in a master equation, or from a Langevin-type approach. An H-theorem is proven, relating these Fokker–Planck equations to an entropy composed by a sum of contributions, each of them associated with a given diffusion term. Moreover, the stationary state of the Fokker–Planck equation is shown to coincide with the equilibrium state, obtained by extremization of the entropy, in the sense that both procedures yield precisely the same equation. Due to the nonlinear character of this equation, the equilibrium probability may be obtained, in most cases, only by means of numerical approaches. Some examples are worked out, where the equilibrium probability distribution is computed for nonlinear Fokker–Planck equations presenting two diffusion terms, corresponding to an entropy characterized by a sum of two contributions. It is shown that the resulting equilibrium distribution, in general, presents a form that differs from a sum of the equilibrium distributions that maximizes each entropic contribution separately, although in some cases one may construct such a linear combination as a good approximation for the equilibrium distribution. (paper)

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.

Sorption and diffusion behavior of palladium in bentonite, granodiorite and tuff

Energy Technology Data Exchange (ETDEWEB)

Tachi, Yukio; Shibutani, Tomoki; Sato, Haruo [Radiochemistry Group, Waste Isolation Research Division, Waste Management and Fuel Cycle Research Center, Tokai Works, Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Shibata, Masahiro [Barrier Performance Group, Waste Isolation Research Division, Waste Management and Fuel Cycle Research Center, Tokai Works, Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan)

1999-06-01

Sorption and diffusion behavior palladium, which has been identified as one of the hazardous radionuclides in performance assessment of HLW disposal, in bentonite, granodiorite and tuff was studied in order to make reliable data set for the performance assessment. Sorption experiments of Pd on bentonite, granodiorite and tuff were conducted as functions of pH, ionic strength and liquid to solid ratio by batch method under aerobic conditions at room temperature. The distribution coefficients(K{sub d}) of Pd on these solids were almost in the range of 10{sup -1} to 10{sup 2} m{sup 3}/kg and were in the order of bentonite > granodiorite {approx_equal} tuff. The sorption trends with change in pH, ionic strength and liquid to solid ratio are very similar between three solids. The K{sub d} values were the highest pH 5 and decreased with increasing pH between 5 and 11. The effect of ionic strength on K{sub d} was not found in a range of 10{sup -2} to 10{sup -1}, but K{sub d} values increased with increasing liquid to solid ratio. The width of variation in K{sub d} was one order of magnitude in a liquid to solid ratio of 0.1 to 1 m{sup 3}/kg. Sorption behavior of Pd is different from that of divalent metal ions such as Ni and Co etc. and chemical analogy may be inappropriate. The dominant aqueous species of Pd in the experimental conditions studied is estimated to be neutral species, Pd(OH){sub 2}(aq) by the thermodynamic calculations. The K{sub d} values of Pd on three solids were relatively high and uncharged complexes may be more strongly sorbed. The pH dependency of K{sub d} values suggests that Pd sorption is most likely to be occurring onto positively charged S-OH{sub 2}{sup 2} type site which are progressively removed (to form SOH and SO{sup -} sites) at higher pH values. Diffusion behavior of Pd in bentonite was also studied by in-diffusion method as a function of dry density. The D{sub a} values obtained based on the instantaneous planar source model were in the

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.

Algorithm development and verification of UASCM for multi-dimension and multi-group neutron kinetics model

International Nuclear Information System (INIS)

Si, S.

2012-01-01

The Universal Algorithm of Stiffness Confinement Method (UASCM) for neutron kinetics model of multi-dimensional and multi-group transport equations or diffusion equations has been developed. The numerical experiments based on transport theory code MGSNM and diffusion theory code MGNEM have demonstrated that the algorithm has sufficient accuracy and stability. (authors)

Modeling multicomponent ionic transport in groundwater with IPhreeqc coupling: Electrostatic interactions and geochemical reactions in homogeneous and heterogeneous domains

DEFF Research Database (Denmark)

Muniruzzaman, Muhammad; Rolle, Massimo

2016-01-01

is coupled with the geochemical code PHREEQC-3 by utilizing the IPhreeqc module, thus enabling to perform the geochemical calculations included in the PHREEQC's reaction package. The multicomponent reactive transport code is benchmarked with different 1-D and 2-D transport problems. Successively...... the electrostatic interactions during transport of charged ions in physically and chemically heterogeneous porous media. The modeling approach is based on the local charge balance and on the description of compound-specific and spatially variable diffusive/dispersive fluxes. The multicomponent ionic transport code......, conservative and reactive transport examples are presented to demonstrate the capability of the proposed model to simulate transport of charged species in heterogeneous porous media with spatially variable physical and chemical properties. The results reveal that the Coulombic cross-coupling between dispersive...

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.

DIFFUSION OF THE PULSED ELECTROMAGNETIC FIELD INTO THE MULTI-LAYER CORE OF INDUCTOR AT PULSED DEVICES

Directory of Open Access Journals (Sweden)

Volodymyr T. Chemerys

2008-02-01

Full Text Available  The problem of the pulsed magnetic field distribution in the cross section of the inductor core at the induction accelerator of electron beam is under consideration in this paper. Owing to multi-layer structure of the core package it has the magnetic and electric anisotropy with different speed of the field diffusion along the sheets of magnetic and across the sheets. At the pulse duration less than one microsecond the essential non-uniformity of the field along both axes of the core cross section can be found. This effect reduces the efficiency of the ferromagnetic material using with corresponding loss of the accelerator efficiency. The main conclusion of the paper consists of the necessity to check the field diffusion characteristics in the process of inductor design to be sure that the pulsed field is able to fill the cross section of the core during the pulse switching. The magnetic characteristics of the anisotropic core have been investigated in the paper by one-dimensional and two-dimensional simulation in the quasi-stationary approximation using the traditional equation of the field diffusion.

Subcortical White Matter Changes with Normal Aging Detected by Multi-Shot High Resolution Diffusion Tensor Imaging.

Directory of Open Access Journals (Sweden)

Sheng Xie

Full Text Available Subcortical white matter builds neural connections between cortical and subcortical regions and constitutes the basis of neural networks. It plays a very important role in normal brain function. Various studies have shown that white matter deteriorates with aging. However, due to the limited spatial resolution provided by traditional diffusion imaging techniques, microstructural information from subcortical white matter with normal aging has not been comprehensively assessed. This study aims to investigate the deterioration effect with aging in the subcortical white matter and provide a baseline standard for pathological disorder diagnosis. We apply our newly developed multi-shot high resolution diffusion tensor imaging, using self-feeding multiplexed sensitivity-encoding, to measure subcortical white matter changes in regions of interest of healthy persons with a wide age range. Results show significant fractional anisotropy decline and radial diffusivity increasing with age, especially in the anterior part of the brain. We also find that subcortical white matter has more prominent changes than white matter close to the central brain. The observed changes in the subcortical white matter may be indicative of a mild demyelination and a loss of myelinated axons, which may contribute to normal age-related functional decline.

Cooling Rates of Mantle Peridotites Estimated from Lithophile Trace Element Diffusion in Orthopyroxene

Science.gov (United States)

von der Handt, A.; Hellebrand, E.; Snow, J. E.

2007-12-01

Cooling rates of ocean floor mantle rocks from mid-ocean ridges can potentially provide important information about ridge dynamics, emplacement mechanisms and mantle uplift. There are a growing number of geospeedometric methods to retrieve such cooling rates in various settings. However, few exist for typical four- phase mantle peridotites and they only cover temperatures below 800° C. The down-temperature lithophile trace element exchange between clinopyroxene (cpx) and orthopyroxene (opx) can provide such a high- temperature spinel peridotite geospeedometer. Orthopyroxenes studied by SIMS from two fresh Gakkel Ridge peridotites are zoned in all trace elements while clinopyroxenes are homogeneous. This allows the calculation of equilibrium temperatures [1]. Several profiles in opx cover a range of 1250° C (opx core) to 800° C (opx rim) and are in agreement with straightforward diffusion and closure temperature models. The systematics of REE diffusion in opx deviate from the results of a recent experimental study [2]. The data allow us to estimate diffusion systematics of 16 elements (REE and TE) and their cation distributions in orthopyroxene. The data set is internally coherent as all elements were subjected to the same extrinsic parameters. 1. Decreasing ionic radius increases REE diffusion in opx (as it does in cpx). 2. M2-site diffusion is controlled more by ionic radius than by cationic charge. 3. M1-site diffusion is controlled by both ionic radius and cationic charge. 4. M1-site diffusion is generally slower than M2-site diffusion for isovalent cations, most likely because of higher M1- site energies compared to M2-site. The advantages of this geospeedometer should be its relatively good precision, use of standard analytical methods and its coverage of the important range between solidus temperatures and 800° C. In combination with other geospeedometers it will be possible to retrieve the continuous cooling history of a mantle rock from its solidus down

Clinical feasibility of simultaneous multi-slice imaging with blipped-CAIPI for diffusion-weighted imaging and diffusion-tensor imaging of the brain.

Science.gov (United States)

Yokota, Hajime; Sakai, Koji; Tazoe, Jun; Goto, Mariko; Imai, Hiroshi; Teramukai, Satoshi; Yamada, Kei

2017-12-01

Background Simultaneous multi-slice (SMS) imaging is starting to be used in clinical situation, although evidence of clinical feasibility is scanty. Purpose To prospectively assess the clinical feasibility of SMS diffusion-weighted imaging (DWI) and diffusion-tensor imaging (DTI) with blipped-controlled aliasing in parallel imaging for brain lesions. Material and Methods The institutional review board approved this study. This study included 156 hyperintense lesions on DWI from 32 patients. A slice acceleration factor of 2 was applied for SMS scans, which allowed shortening of the scan time by 41.3%. The signal-to-noise ratio (SNR) was calculated for brain tissue of a selected slice. The contrast-to-noise ratio (CNR), apparent diffusion coefficient (ADC), and fractional anisotropy (FA) were calculated in 36 hyperintense lesions with a diameter of three pixels or more. Visual assessment was performed for all 156 lesions. Tractography of the corticospinal tract of 29 patients was evaluated. The number of tracts and averaged tract length were used for quantitative analysis, and visual assessment was evaluated by grading. Results The SMS scan showed no bias and acceptable 95% limits of agreement compared to conventional scans in SNR, CNR, and ADC on Bland-Altman analyses. Only FA of the lesions was higher in the SMS scan by 9% ( P = 0.016), whereas FA of the surrounding tissues was similar. Quantitative analysis of tractography showed similar values. Visual assessment of DWI hyperintense lesions and tractography also resulted in comparable evaluation. Conclusion SMS imaging was clinically feasible for imaging quality and quantitative values compared with conventional DWI and DTI.

Contribution of Rutherford backscattering spectrometry to the study of irradiation effects on diffusion properties in oxides glasses

International Nuclear Information System (INIS)

Calmon, P.

1990-10-01

We have studied the impurity diffusion of heavy elements (lead, uranium) in soda lime silicate glasses under irradiation with ions (He + 1000 KeV,Ar + 250-500 KeV), with gamma rays (1.17-1.33 MeV) and with X-rays (40-60 KeV). RF sputtering and ionic implantation methods have been used for the diffusion target preparation. A comparison of these technics reveals ionic implantation as the most suitable method. For the analysis of profiles the backscattering spectrometry has been used. RBS simulation programs have been developed in order to treat some complex situations like lateral inhomogeneities and composition changes of the sample. Enhanced diffusion and occasionally precipitation have been observed under ions irradiation for lead, while uranium was more diffusing under gamma rays irradiations. On the contrary no X-rays effect have been noted. Our results show that network modifiers impurities diffusion (in our case lead) are generally controlled by sodium redistributions. The radiation damages are not negligible and electronic excitations play a dominant role [fr

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.

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.

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-01-25

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

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.

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

Science.gov (United States)

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

2018-05-01

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