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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Role of Gd{sup 3+} ion on downshifting and upconversion emission properties of Pr{sup 3+}, Yb{sup 3+} co-doped YNbO{sub 4} phosphor and sensitization effect of Bi{sup 3+} ion

Dual-mode luminescence (downshifting-DS and upconversion-UC) properties of Pr{sup 3+}/Yb{sup 3+} co-doped Y{sub 1−x}Gd{sub x}NbO{sub 4} (x = 0.0, 0.5, and 1.0) phosphors synthesized by solid state reaction technique have been explored with and without Gd{sup 3+} ion. The structural characterizations (XRD, SEM, and FTIR) confirm the pure phase of YNbO{sub 4} phosphor. Further, with the Gd{sup 3+} ion co-doping, the YNbO{sub 4} phosphors having a random shape and the large particle size are found to be transformed into nearly spherical shape particles with the reduced particle size. The optical band gaps (E{sub g}) of Y{sub 1−x}Gd{sub x}NbO{sub 4} (x = 0.00, 0.25, 0.50, and 1.00) calculated from UV-Vis-NIR measurements are ∼3.69, 4.00, 4.38, and 4.44 eV, respectively. Moreover, YNbO{sub 4} phosphor is a promising blue emitting material, whereas Y{sub 1−x−y−z}Pr{sub y}Yb{sub z}Gd{sub x}NbO{sub 4} phosphor gives intense green, blue, and red emissions via dual-mode optical processes. The broad blue emission arises due to (NbO{sub 4}){sup 3−} group of the host with λ{sub ex} = 264 nm, whereas Pr{sup 3+} doped YNbO{sub 4} phosphor gives dominant red and blue emissions along with comparatively weak green emission on excitation with λ{sub ex} = 300 nm and 491 nm. The concentration dependent variation in emission intensity at 491 nm ({sup 3}P{sub 0}→{sup 3}H{sub 4} transition) and 612 nm ({sup 1}D{sub 2}→{sup 3}H{sub 4} transition); at 612 nm ({sup 1}D{sub 2}→{sup 3}H{sub 4} transition) and 658 nm ({sup 3}P{sub 0}→{sup 3}F{sub 2} transition) of Pr{sup 3+} ion in YNbO{sub 4} phosphor with λ{sub ex} = 300 nm and 491 nm excitations, respectively, has been thoroughly explored and explained by the cross-relaxation process through different channels. The sensitization effect of Bi{sup 3+} ion co-doping on DS properties of the phosphor has also been studied. The observed DS results have been optimized by varying the concentration of Pr{sup 3+} and Bi{sup 3+} ions, and the results are explained by the well-known simple band structure model. The study of Gd{sup 3+} co-doping reveals noticeable differences in DS characteristics of Y{sub 1−x}Pr{sub x}NbO{sub 4} phosphors: the overall decrement and increment (except for 612 nm emission) in intensity of DS emission on excitation with λ{sub ex} = 264 nm and 491 nm, respectively. These observations have been thoroughly explained, and the {sup 1}D{sub 2}→{sup 3}H{sub 4} transition (612 nm) of Pr{sup 3+} ion is found to be strongly dependent on surrounding environment of the host matrix. The UC properties of Y{sub 0.95−x}Pr{sub x}Yb{sub 0.05}NbO{sub 4} phosphors have been explored using Near Infra-Red (NIR) excitation. The material gives intense green and relatively weak blue and red UC emissions with λ{sub ex} = 980 nm. Interestingly, the UC emission intensity is further enhanced in the case of Y{sub 0.949−x}Pr{sub 0.001}Yb{sub 0.05}Gd{sub x}NbO{sub 4} phosphors. In addition, the less explored laser induced heating effect with the pump power as well as the irradiation time on the UC emission has been explored in Y{sub 0.949−x}Pr{sub 0.001}Yb{sub 0.05}Gd{sub x}NbO{sub 4} (x = 0, 0.5, and 0.949) phosphor samples, and subsequently, this feature has been found to be superior for Gd{sub 0.949}Pr{sub 0.001}Yb{sub 0.05}NbO{sub 4} phosphor. The comparative study between the two hosts, viz., YNbO{sub 4} and GdNbO{sub 4} shows that GdNbO{sub 4} is better than YNbO{sub 4} for UC emission behavior; however, a reverse is observed as for as DS behavior is concerned only for the particular excitation wavelength (λ{sub ex} = 264 nm).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Role of Intradomain Heterogeneity on Ion and Polymer Dynamics in Block Polymer Electrolytes: Investigating Interfacial Mobility and Ion-Specific Dynamics and Transport

Block polymers show promise as solid-state battery electrolytes due to the optimization of conductive and mechanical properties enabled via tuning of block chemistry and length. We investigate a polystyrene-block-poly(oligo-oxyethylene methacrylate) (PS-b-POEM) electrolyte doped with various lithium salts to investigate the role of molecular structure on ion transport properties and on local ion dynamics and associations. Anion charge becomes more delocalized with increasing size, reducing the coupling between salt ions while increasing coupling between ion and polymer chain motions and creating a more mobile overall environment. We observe support for this ion-polymer coupling via 1 H, 7 Li and 19 F NMR spectroscopy, from which we obtain ion-specific mobility transition temperatures that differ from the polymer glass transition temperature. We also note faster transport and weaker local energetic interactions with anion size using temperature-dependent NMR diffusometry. 1 H NMR spectroscopy further elucidates polymer chain dynamics and enables quantification of the temperature-dependent fraction of the conducting block that is immobile near the PS-POEM domain interface. As a result, NMR thus represents a species-specific and timescale-specific platform to quantify phase and interface behavior, and to correlate ion-specific transport with polymer chain dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Excess Li-Ion Storage on Reconstructed Surfaces of Nanocrystals To Boost Battery Performance

Abstract. Due to the enhanced kinetic properties, nanocrystallites have received much attention as potential electrode materials for energy storage. However, because of the large specific surface areas of nanocrystallites, they usually suffer from decreased energy density, reduced cycling stability and total electrode capacity. In this work, we report a size-dependent excess capacity beyond the theoretical value of 170 mAhg-1 in a special carbon coated LiFePO4 composite cathode material, which delivers capacities of 191.2 and 213.5 mAhg-1 with the mean particle sizes of 83 nm and 42 nm, respectively. Moreover, this LiFePO4 composite also shows excellent cycling stability and high rate performance. Our further experimental tests and ab initio calculations reveal that the excess capacity comes from the charge passivation for which the C-O-Fe bonds would lead to charge redistribution on the surface of LiFePO4 and hence to enhance the bonding interaction between surface O atoms and Li-ions. The surface reconstruction for excess Li-ion storage makes full use of the large specific surface area for the nanocrystallites, which can maintain the fast Li-ion transport and enhance the capacity greatly that the nanocrystallites usually suffers.

Duan, Yandong↗
DOE OSTI2016

RF synchronized short pulse laser ion source

A laser ion source that produces shortly bunched ion beam is proposed. In this ion source, ions are extracted immediately after the generation of laser plasma by an ultra-short pulse laser before its diffusion. The ions can be injected into radio frequency (RF) accelerating bucket of a subsequent accelerator. As a proof-of-principle experiment of the ion source, a RF resonator is prepared and H{sub 2} gas was ionized by a short pulse laser in the RF electric field in the resonator. As a result, bunched ions with 1.2 mA peak current and 5 ns pulse length were observed at the exit of RF resonator by a probe.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Response of thermal and fast-ion transport to beam ion population, rotation and T e / T i in the DIII-D steady state hybrid scenario

The thermal and fast-ion transport properties of DIII-D steady-state hybrid discharges with normalized beta β N ≳ 3 are studied at low injected torque and an increased electron to ion temperature ratio T e / T i . Linear stability analysis performed with the TGLF turbulent code indicates that a high-k mode is usually dominant at smaller radii, whereas a low-k mode is usually dominant at larger radii in these plasmas. A reduction in the net injected torque from 8.6 to 4.3 N-m leads to reduced E × B shear and hence, an enhanced turbulence that was observed on the Doppler backscattering diagnostic and was also computed with TGLF. As T e / T i in the core was increased from 0.57 to 0.66 by adding electron cyclotron current drive (ECCD) to these plasmas, higher levels of transport are observed with increased high-k modes indicated by TGLF. The fast-ion transport level varied over an order of magnitude in these discharges depending on whether Alfvén eigenmodes, fishbones, or no instabilities were observed. Hybrid plasmas with fishbones have decreased fast-ion transport, compared to plasmas with Alfvén eigenmodes, since they are resonant with a smaller portion of phase space and their resonance is farther from the wall. This reduction in fast-ion transport with ECCD mitigates the increase in turbulent transport, resulting in higher performance than expected during strong electron heating. Similarly, the lowest fast-ion transport was observed in the low torque plasma, which also led to better than expected performance at this torque value. Finally, the thermal and fast-ion transport changes observed as the torque/rotation and T e / T i are varied indicate possible methods for transferring this scenario to a reactor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Ion permeation in potassium ion channels

The study of ion channels dates back to the 1950s and the groundbreaking electrophysiology work of Hodgin and Huxley, who used giant squid axons to probe how action potentials in neurons were initiated and propagated. More recently, several experiments using different structural biology techniques and approaches have been conducted to try to understand how potassium ions permeate through the selectivity filter of potassium ion channels. Two mechanisms of permeation have been proposed, and each of the two mechanisms is supported by different experiments. The key structural biology experiments conducted so far to try to understand how ion permeation takes place in potassium ion channels are reviewed and discussed. Protein crystallo­graphy has made, and continues to make, key contributions in this field, often through the use of anomalous scattering. Other structural biology techniques used to study the contents of the selectivity filter include solid-state nuclear magnetic resonance and two-dimensional infrared spectroscopy, both of which make clever use of isotopic labeling techniques, while molecular-dynamics simulations of ion flow through the selectivity filter have been enabled by the growing number of potassium ion channel structures deposited in the Protein Data Bank.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Revisiting the Role of Mobile Ion Size for the Activation Barrier of Charge Transport in Single Ion Conducting Polymers

The development of polymer electrolytes for energy storage and conversion technologies requires a fundamental understanding of the material parameters controlling the energy barriers for ion transport. In glassy polymers, these activation barriers are usually extracted by using Arrhenius procedures. However, our recent studies of single ion conducting polymers reveal that this traditional Arrhenius description provides anomalously small prefactors, an issue that is widely disregarded in the literature. Here, to address it, an alternative approach was introduced for extracting the effective activation barrier E by imposing a physically valid limit (∼10 –13 s) for the ion hopping attempt time. Two consequences of this recent approach are that in polymer electrolytes (i) E is significantly (∼30–40%) lower than the barrier estimated using traditional Arrhenius fits and (ii) E displays significant temperature dependence even in the glassy state. Under these circumstances, we are revisiting the role of ion size, glass transition temperature T g , and dielectric and elastic constants of the polymer matrix on the effective activation barriers for ion transport as extracted using the recently proposed approach and highlight the differences from the picture that previously emerged based on simplistic apparent Arrhenius analysis. To this end, we investigate cation transport in three families of single ion conducting trifluoromethane sulfonimide-based polyanions with varied T g . Our results indicate that E decreases with mobile cation size and is highly sensitive to changes in the dielectric permittivity of the matrix, even for large cations. These insights call for revisions of many earlier results based on apparent Arrhenius fits as the proposed approach can provide more accurate guidance for the design of polymer electrolytes with enhanced ionic conductivity.

energy barrier↗
DOE OSTI2015

CW/Pulsed H{sup −} ion beam generation with PKU Cs-free 2.45 GHz microwave driven ion source

Circular accelerators used for positron emission tomography (PET, i.e. accelerator used for make radio isotopes) need several mA of CW H- ion beam for their routine operation. Other facilities, like Space Radio-Environment Simulate Assembly (SPRESA), require less than 10 mA pulsed mode H{sup −} beam. Caesium free negative hydrogen ion source is a good choice for those facilities because of its compact structure, easy operation and low cost. Up to now, there is no H{sup −} source able to produce very intense H{sup −} beams with important variation of the duty factor{sup [1]}. Recently, a new version of 2.45 GHz microwave H{sup −} ion source was designed at PKU, based on lessons learnt from the previous one. This non cesiated source is very compact thanks to its permanent magnet configuration. Special attention was paid on the design of the discharge chamber structure, electron dumping and extraction system. Source test to produce H{sup −} ion beams in pulsed and CW mode was carried out on PKU ion source test bench. In CW mode, a 10.8 mA/30keV H{sup −} beam with rms emittance about 0.16 π·mm·mrad has been obtained with only 500 W rf power. The power efficiency reaches 21 mA/kW. In pulsed mode with duty factor of 10% (100Hz/1ms), this compact source can easily deliver 20 mA H{sup −} ion beam at 35 keV with rms emittance about 0.2 π·mm·mrad when RF power is set at 2.2 kW (peak power). Several hour successive running operation in both modes and totaling more than 200 hours proves its high quality. The outside dimension of this new H{sup −} source body is ϕ116 mm × 124 mm, and the entire H{sup −} source infrastructure, including rf matching section, plasma chamber and extraction system, is ϕ310 × 180 mm. The high voltage region is limited with in a ϕ310 mm × 230 mm diagram. Details are given in this paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A hybrid electron cyclotron resonance metal ion source with integrated sputter magnetron for the production of an intense Al{sup +} ion beam

A metal ion source prototype has been developed: a combination of magnetron sputter technology with 2.45 GHz electron cyclotron resonance (ECR) ion source technology—a so called magnetron ECR ion source (MECRIS). An integrated ring-shaped sputter magnetron with an Al target is acting as a powerful metal atom supply in order to produce an intense current of singly charged metal ions. Preliminary experiments show that an Al{sup +} ion current with a density of 167 μA/cm{sup 2} is extracted from the source at an acceleration voltage of 27 kV. Spatially resolved double Langmuir probe measurements and optical emission spectroscopy were used to study the plasma states of the ion source: sputter magnetron, ECR, and MECRIS plasma. Electron density and temperature as well as Al atom density were determined as a function of microwave and sputter magnetron power. The effect of ECR heating is strongly pronounced in the center of the source. There the electron density is increased by one order of magnitude from 6 × 10{sup 9} cm{sup −3} to 6 × 10{sup 10} cm{sup −3} and the electron temperature is enhanced from about 5 eV to 12 eV, when the ECR plasma is ignited to the magnetron plasma. Operating the magnetron at constant power, it was observed that its discharge current is raised from 1.8 A to 4.8 A, when the ECR discharge was superimposed with a microwave power of 2 kW. At the same time, the discharge voltage decreased from about 560 V to 210 V, clearly indicating a higher plasma density of the MECRIS mode. The optical emission spectrum of the MECRIS plasma is dominated by lines of excited Al atoms and shows a significant contribution of lines arising from singly ionized Al. Plasma emission photography with a CCD camera was used to prove probe measurements and to identify separated plasma emission zones originating from the ECR and magnetron discharge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Bond energies of ThO{sup +} and ThC{sup +}: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O{sub 2} and CO

Kinetic energy dependent reactions of Th{sup +} with O{sub 2} and CO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO{sup +} in the reaction of Th{sup +} with O{sub 2} is observed to be exothermic and barrierless with a reaction efficiency at low energies of k/k{sub LGS} = 1.21 ± 0.24 similar to the efficiency observed in ion cyclotron resonance experiments. Formation of ThO{sup +} and ThC{sup +} in the reaction of Th{sup +} with CO is endothermic in both cases. The kinetic energy dependent cross sections for formation of these product ions were evaluated to determine 0 K bond dissociation energies (BDEs) of D{sub 0}(Th{sup +}–O) = 8.57 ± 0.14 eV and D{sub 0}(Th{sup +}–C) = 4.82 ± 0.29 eV. The present value of D{sub 0} (Th{sup +}–O) is within experimental uncertainty of previously reported experimental values, whereas this is the first report of D{sub 0} (Th{sup +}–C). Both BDEs are observed to be larger than those of their transition metal congeners, TiL{sup +}, ZrL{sup +}, and HfL{sup +} (L = O and C), believed to be a result of lanthanide contraction. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixon composite approach with correlation contributions up to coupled-cluster singles and doubles with iterative triples and quadruples (CCSDTQ) for ThC, ThC{sup +}, ThO, and ThO{sup +}, as well as more approximate CCSD with perturbative (triples) [CCSD(T)] calculations where a semi-empirical model was used to estimate spin-orbit energy contributions. Finally, the ThO{sup +} BDE is compared to other actinide (An) oxide cation BDEs and a simple model utilizing An{sup +} promotion energies to the reactive state is used to estimate AnO{sup +} and AnC{sup +} BDEs. For AnO{sup +}, this model yields predictions that are typically within experimental uncertainty and performs better than density functional theory calculations presented previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The ion-ion correlations in organic ionic plastic crystal

Organic ionic plastic crystals (OIPCs) are emerging as promising electrolyte materials for solid-state batteries. However, despite the fast ionic diffusion, OIPCs exhibit relatively low DC conductivity in solid phases caused by strong ion-ion correlations that suppress charge transport. To understand the origin of this suppression, we performed a study of ion dynamics in the OIPC 1-Ethyl-1-methylpyrrolidinium bis (trifluoromethyl sulfonyl) imide [P 12 ][TFSI] utilizing dielectric spectroscopy, light scattering, and Nuclear Magnetic Resonance diffusometry. Comparison of the results obtained in this study with the published earlier results on an OIPC with a completely different structure (Diethyl(methyl)(isobutyl)phosphonium Hexafluorophosphate [P 1,2,2,4 ][PF 6 ]) revealed strong similarities in ion dynamics in both systems. Unlike DC conductivity, which may drop more than ten times between melted and solid phases, diffusion of anions and cations remains high and does not show strong changes at phase transition. The conductivity spectra in the broad frequency range demonstrate unusual shapes in solid phases with an additional step separating fast local ion motions from suppressed long-range charge diffusion controlling DC conductivity. We suggested that in solid phases, anions and cations can jump only between the specific ion sites defined by the crystalline structure. These constraints lead to strong cation-cation and anion-anion correlations strongly suppressing long-range charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Implementation of Ion Mobility Spectrometry-Based Separations in Structures for Lossless Ion Manipulations (SLIM)

Structures for Lossless Ion Manipulations (SLIM) is a powerful variant of traveling wave ion mobility spectrometry (TW-IMS) that uses a serpentine pattern of microelectrodes deposited onto printed circuit boards to achieve ultralong ion path lengths (13.5 m). Ions are propelled through SLIM platforms via arrays of TW electrodes while RF and DC electrodes provide radial confinement, establishing near lossless transmission. The recent ability to cycle ions multiple times through a SLIM has allowed ion path lengths to exceed 1000 m, providing unprecedented separation power and the ability to observe ion structural conformations unobtainable with other IMS technologies. The combination of high separation power, high signal intensity, and the ability to couple with mass spectrometry places SLIM in the unique position of being able to address longstanding proteomics and metabolomics challenges by allowing the characterization of isomeric mixtures containing low abundance analytes.

Hollerbach, Adam L.↗
DOE OSTI2016

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th 4+ Solutions

The presence of counter ions in solutions containing highly charged metal cations can trigger processes such as ion-pair formation, hydrogen bond breakages and subsequent reformation, and ligand exchanges. In this work, it is shown how halide (Cl-, Br-) and perchlorate (ClO4-) anions affect the strength of the primary solvent coordination shells around Th4+ using explicit solvent and finite temperature ab initio molecular dynamics modeling methods. The 9-fold solvent geometry was found to be the most stable hydration structure in each aqueous solution. Relative to the dilute aqueous solution, the presence of the counter ions did not significantly alter the geometry of the primary hydration shell. However, the free energy analyses indicated that the 10-fold hydrated states were thermodynamically accessible in dilute and bromide aqueous solutions within 1 kcal/mol. Analysis of the results showed that the hydrogen bond lifetimes were longer and solvent exchange energy barriers were larger in solutions with counter ions in comparison with the solution with no counter ions. This implies that the presence of the counter ions induces a strengthening of the Th4+ hydration shell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗