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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO2)57.5 – (B2O3)10 – (Na2O)15 – (CaO)15 – (MoO3)2.5 and (SiO2)57.3 – (B2O3)20 – (Na2O)6.8 – (Li2O)13.4 – (MoO3)2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na2MoO4 and CaMoO4). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations. K.K. was supported through the Impact Studentship scheme at UCL co-funded by the IHI Corporation and UCL. P.V.S. thanks the Royal Society, which supported preliminary work on this project, and the Laboratory Directed Research and Development program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries

Development of advanced high energy density lithium ion batteries is important for promoting electromobility. Making electric vehicles attractive and competitive compared to conventional automobiles depends on the availability of reliable, safe, high power, and highly energetic batteries whose components are abundant and cost effective. Nickel rich Li[Ni x CoyMn 1–x–y ]O 2 layered cathode materials (x > 0.5) are of interest because they can provide very high specific capacity without pushing charging potentials to levels that oxidize the electrolyte solutions. However, these cathode materials suffer from stability problems. In this work, we discovered that doping these materials with tungsten (1 mol%) remarkably increases their stability due to a partial layered to cubic (rock salt) phase transition. We demonstrate herein highly stable Li ion battery prototypes consisting of tungsten-stabilized Ni rich cathode materials (x > 0.9) with specific capacities >220 mA h g -1 . This development can increase the energy density of Li ion batteries more than 30% above the state of the art without compromising durability.

25 ENERGY STORAGE↗
DOE OSTI2022

Lewis acid–base pair doping of p-type organic semiconductors

Doping is required to increase the electrical conductivity of organic semiconductors for uses in electronic and energy conversion devices. The limited number of commonly used p-type dopants suggests that new dopants or doping mechanisms could improve the efficiency of doping and provide new means for processing doped polymers. Drawing on Lewis acid–base pair chemistry, we combined Lewis acid dopant B(C 6 F 5 ) 3 (BCF) with the weak Lewis base benzoyl peroxide (BPO). The detailed behavior of p-type doping of the model polymer poly(3-hexylthiophene) (P3HT) with this Lewis acid–base pair in solution was examined. Solution 19F-NMR spectra confirmed the formation of the expected counterion, as well as side products from reactions with solvent. BCF : BPO was also found to efficiently dope a range of semiconducting polymers with varying chemical structures demonstrating that the BCF : BPO combination has an effective electron affinity of at least 5.3 eV. In thin films of regioregular P3HT cast from the doped solutions, delocalized polarons formed due to the large counterions leading to a large polaron-counterion distance. At and above 0.2 eq. BCF : BPO doping, amorphous areas of the film became doped, disrupting the structural order of the films. Despite the change in structural order, thin films of regioregular P3HT doped with 0.2 eq. BCF : BPO had a conductivity of 25 S cm -1 . This study demonstrates the effectiveness of a two-component Lewis acid–base doping mechanism and suggests additional two-component Lewis acid–base chemistries should be explored.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Planck 2013 results. XXI. Power spectrum and high-order statistics of the Planck all-sky Compton parameter map

We have constructed the first all-sky map of the thermal Sunyaev-Zeldovich (tSZ) effect by applying specifically tailored component separation algorithms to the 100 to 857 GHz frequency channel maps from the Planck survey. This map shows an obvious galaxy cluster tSZ signal that is well matched with blindly detected clusters in the Planck SZ catalogue. To characterize the signal in the tSZ map we have computed its angular power spectrum. At large angular scales (&ell; < 60), the major foreground contaminant is the diffuse thermal dust emission. At small angular scales (&ell; > 500) the clustered cosmic infrared background and residual point sources are the major contaminants. These foregrounds are carefully modelled and subtracted. We thus measure the tSZ power spectrum over angular scales 0.17° ≲ θ ≲ 3.0° that were previously unexplored. The measured tSZ power spectrum is consistent with that expected from the Planck catalogue of SZ sources, with clear evidence of additional signal from unresolved clusters and, potentially, diffuse warm baryons. Marginalized band-powers of the Planck tSZ power spectrum and the best-fit model are given. The non-Gaussianity of the Compton parameter map is further characterized by computing its 1D probability distribution function and its bispectrum. The measured tSZ power spectrum and high order statistics are used to place constraints on σ 8 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Planck 2015 results: XXII. A map of the thermal Sunyaev-Zeldovich effect

In this article, we have constructed all-sky Compton parameters maps, y-maps, of the thermal Sunyaev-Zeldovich (tSZ) effect by applying specifically tailored component separation algorithms to the 30 to 857 GHz frequency channel maps from the Planck satellite. These reconstructed y-maps are delivered as part of the Planck 2015 release. The y-maps are characterized in terms of noise properties and residual foreground contamination, mainly thermal dust emission at large angular scales, and cosmic infrared background and extragalactic point sources at small angular scales. Specific masks are defined to minimize foreground residuals and systematics. Using these masks, we compute the y-map angular power spectrum and higher order statistics. From these we conclude that the y-map is dominated by tSZ signal in the multipole range, 20 <ℓ< 600. Lastly, we compare the measured tSZ power spectrum and higher order statistics to various physically motivated models and discuss the implications of our results in terms of cluster physics and cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Intermolecular interactions of trifluorohalomethanes with Lewis bases in the gas phase: An ab initio study

We perform an ab initio computational study of molecular complexes with the general formula CF{sub 3}X—B that involve one trifluorohalomethane CF{sub 3}X (X = Cl or Br) and one of a series of Lewis bases B in the gas phase. The Lewis bases are so chosen that they provide a range of electron-donating abilities for comparison. Based on the characteristics of their electron pairs, we consider the Lewis bases with a single n-pair (NH{sub 3} and PH{sub 3}), two n-pairs (H{sub 2}O and H{sub 2}S), two n-pairs with an unsaturated bond (H{sub 2}CO and H{sub 2}CS), and a single π-pair (C{sub 2}H{sub 4}) and two π-pairs (C{sub 2}H{sub 2}). The aim is to systematically investigate the influence of the electron pair characteristics and the central atom substitution effects on the geometries and energetics of the formed complexes. The counterpoise-corrected supermolecule MP2 and coupled-cluster single double with perturbative triple [CCSD(T)] levels of theory have been employed, together with a series of basis sets up to aug-cc-pVTZ. The angular and radial configurations, the binding energies, and the electrostatic potentials of the stable complexes have been compared and discussed as the Lewis base varies. For those complexes where halogen bonding plays a significant role, the calculated geometries and energetics are consistent with the σ-hole model. Upon formation of stable complexes, the C–X bond lengths shorten, while the C–X vibrational frequencies increase, thus rendering blueshifting halogen bonds. The central atom substitution usually enlarges the intermolecular bond distances while it reduces the net charge transfers, thus weakening the bond strengths. The analysis based on the σ-hole model is grossly reliable but requires suitable modifications incorporating the central atom substitution effects, in particular, when interaction components other than electrostatic contributions are involved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Generation of excited coherent states for a charged particle in a uniform magnetic field

We introduce excited coherent states, |β,α;nгЂ‰≔a{sup †n}|β,αгЂ‰, where n is an integer and states |β,αгЂ‰ denote the coherent states of a charged particle in a uniform magnetic field. States |β,αгЂ‰ minimize the Schrödinger-Robertson uncertainty relation while having the nonclassical properties. It has been shown that the resolution of identity condition is realized with respect to an appropriate measure on the complex plane. Some of the nonclassical features such as sub-Poissonian statistics and quadrature squeezing of these states are investigated. Our results are compared with similar Agarwal’s type photon added coherent states (PACSs) and it is shown that, while photon-counting statistics of |β,α,nгЂ‰ are the same as PACSs, their squeezing properties are different. It is also shown that for large values of |β|, while they are squeezed, they minimize the uncertainty condition. Additionally, it has been demonstrated that by changing the magnitude of the external magnetic field, B{sub ext}, the squeezing effect is transferred from one component to another. Finally, a new scheme is proposed to generate states |β,α;nгЂ‰ in cavities. .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solitary waves in a self-gravitating opposite polarity dust-plasma medium

A more general and realistic dusty plasma model, namely, self-gravitating opposite polarity dust-plasma system (containing inertial positive and negative dust, and inertialess ions and electrons following Maxwellian distribution) is considered. The possibility for the formation of solitary electrostatic and self-gravitational potential structures in such a dust-plasma system is thoroughly examined. The standard reductive perturbation method, which is valid for small but finite amplitude solitary structures, is employed. The parametric regimes for the existence of solitary electrostatic and self-gravitational potential structures, and their basic properties (viz., polarity, amplitude, width, and speed) are found to be significantly modified by the combined effects of positively charged dust component and self-gravitational field. The applications of the present investigation in different space dusty plasma environments and laboratory dusty plasma devices are briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Investigation of mechanism of anode plasma formation in ion diode with dielectric anode

The results of investigation of the anode plasma formation in a diode with a passive anode in magnetic insulation mode are presented. The experiments have been conducted using the BIPPAB-450 ion accelerator (350–400 kV, 6–8 kA, 80 ns) with a focusing conical diode with B{sub r} external magnetic field (a barrel diode). For analysis of plasma formation at the anode and the distribution of the ions beam energy density, infrared imaging diagnostics (spatial resolution of 1–2 mm) is used. For analysis of the ion beam composition, time-of-flight diagnostics (temporal resolution of 1 ns) were used. Our studies have shown that when the magnetic induction in the A-C gap is much larger than the critical value, the ion beam energy density is close to the one-dimensional Child-Langmuir limit on the entire working surface of the diode. Formation of anode plasma takes place only by the flashover of the dielectric anode surface. In this mode, the ion beam consists primarily of singly ionized carbon ions, and the delay of the start of formation of the anode plasma is 10–15 ns. By reducing the magnetic induction in the A-C gap to a value close to the critical one, the ion beam energy density is 3–6 times higher than that calculated by the one-dimensional Child-Langmuir limit, but the energy density of the ion beam is non-uniform in cross-section. In this mode, the anode plasma formation occurs due to ionization of the anode material with accelerated electrons. In this mode, also, the delay in the start of the formation of the anode plasma is much smaller and the degree of ionization of carbon ions is higher. In all modes occurred effective suppression of the electronic component of the total current, and the diode impedance was 20–30 times higher than the values calculated for the mode without magnetic insulation of the electrons. The divergence of the ion beam was 4.5°–6°.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Shock structures in a strongly coupled self-gravitating opposite-polarity dust plasma

A strongly coupled, self-gravitating, opposite-polarity dust plasma (containing strongly coupled inertial positive and negative dust fluids, and inertialess weakly coupled ions) is considered. The generalized hydrodynamic model and the reductive perturbation method are employed to examine the possibility for the formation of the dust-acoustic (DA) shock structures in such an opposite-polarity dust plasma. It has been shown that the strong correlation among charged dust is a source of dissipation and is responsible for the formation of the DA shock structures in such the opposite-polarity dust plasma medium. The parametric regimes for the existence of the DA shock structures (associated with electrostatic and gravitational potentials) and their basic properties (viz., polarity, amplitude, width, and speed) are found to be significantly modified by the combined effects of positively charged dust component, self-gravitational field, and strong correlation among charged dust. The implications of our results in different space plasma environments and laboratory plasma devices are briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Nonlinear low frequency electrostatic structures in a magnetized two-component auroral plasma

Finite amplitude nonlinear ion-acoustic solitons, double layers, and supersolitons in a magnetized two-component plasma composed of adiabatic warm ions fluid and energetic nonthermal electrons are studied by employing the Sagdeev pseudopotential technique and assuming the charge neutrality condition at equilibrium. The model generates supersoliton structures at supersonic Mach numbers regime in addition to solitons and double layers, whereas in the unmagnetized two-component plasma case only, soliton and double layer solutions can be obtained. Further investigation revealed that wave obliqueness plays a critical role for the evolution of supersoliton structures in magnetized two-component plasmas. In addition, the effect of ion temperature and nonthermal energetic electron tends to decrease the speed of oscillation of the nonlinear electrostatic structures. The present theoretical results are compared with Viking satellite observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Composite vibrational spectroscopy of the group 12 difluorides: ZnF{sub 2}, CdF{sub 2}, and HgF{sub 2}

The vibrational spectra of group 12 difluorides, MF{sub 2} (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF{sub 2} bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Performance demonstration of vacuum microwave components critical for the operation of the ITER low-field side reflectometer

Final design studies in preparation for manufacturing have been performed for functional components of the vacuum portion of the ITER Low-Field Side Reflectometer (LFSR). These components consist of an antenna array, electron cyclotron heating (ECH) protection mirrors, phase calibration mirrors, and vacuum windows. Evaluation of these components was conducted at the LFSR test facility and DIII-D. The antenna array consists of six corrugated-waveguide antennas for simultaneous profile, fluctuation, and Doppler measurements. A diffraction grating, incorporated into the plasma-facing miter bend, provides protection of sensitive components from stray ECH at 170 GHz. For in situ phase calibration of the LFSR profile reflectometer, an embossed mirror is incorporated into the adjacent miter bend. Measurements of the radiated beam profile indicate that these components have a small, acceptable effect on mode conversion and beam quality. Baseline transmission characteristics of the dual-disk vacuum window are obtained and are used to guide ongoing developments. Preliminary simulations indicate that a surface-relief structure on the window surfaces can greatly improve transmission. The workability of real-time phase measurements was demonstrated on the DIII-D profile reflectometer. The new automated real-time analysis agrees well with the standard post-processing routine.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

High-impact innovations for high-salinity membrane desalination

Significance Researchers lack the tools for quantitatively evaluating the impact of their research on technology costs, especially when those technologies comprise multiple components or when the component costs are highly uncertain. We propose a suite of tools to aid in evaluating technology platforms, setting system- and component-level research targets and identifying high-impact innovation trajectories. These tools are applicable to any technology composed of multiple components whose performance or cost will benefit from innovation, but they are especially valuable for membrane systems in which the high interdependence in components amplifies or dampens the effects of innovation in nonintuitive ways.

Dudchenko, Alexander V.↗
DOE OSTI2013

PHOTOMETRIC STUDIES OF THREE NEGLECTED SHORT-PERIOD CONTACT BINARIES GN BOOTIS, BL LEONIS, AND V1918 CYGNI

We present new photometry for three short-period contact binaries, GN Boo, BL Leo, and V1918 Cyg, observed from 2008 December to 2012 April using several small telescopes in China. Photometric models were deduced from new observations using the updated Wilson-Devinney Code. The results show that GN Boo and BL Leo are W-type contact binaries, while V1918 Cyg is an A-type one. The mass ratios and fill-out factors are q = 0.320({+-} 0.002) and f = 5.8({+-} 0.1)% for GN Boo, q = 0.476({+-} 0.005) and f = 21.3({+-} 1.1)% for BL Leo, q = 0.264({+-} 0.002), and f = 49.7({+-} 0.7)% for V1918 Cyg, respectively. From the (O - C) curves, it is discovered that the orbital periods of three binaries have varied in a complicated way, i.e., cyclic oscillation for GN Boo, long-term period decrease for BL Leo, and both for V1918 Cyg. The cyclic variations for GN Boo and V1918 Cyg may probably be attributed to the magnetic activity of the primary component or light-time effect due to the third body. Meanwhile, the secular period decreases for BL Leo and V1918 Cyg may result from mass transfer from the primary to the secondary, accompanying the mass and angular momentum loss from the central system. Finally, GN Boo, BL Leo, and V1918 Cyg will evolve into deep contact binaries. Additionally, a statistical study of 37 contact binaries with decreasing periods is given. We obtained the relations of q - f and q - dln P/dt, and preliminarily determined the mass loss rate of dln M/dt from the binary system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Absolute properties of the eclipsing binary VV CORVI

We have obtained red-wavelength spectroscopy and Johnson B and V differential photoelectric photometry of the eclipsing binary VV Crv = HR 4821. The system is the secondary of the common proper motion double star ADS 8627, which has a separation of 5.''2. VV Crv has an orbital period of 3.144536 days and a low but non-zero eccentricity of 0.085. With the Wilson-Devinney program we have determined a simultaneous solution of our spectroscopic and photometric observations. Those orbital elements produce masses of M {sub 1} = 1.978 ± 0.010 M {sub ☉} and M {sub 2} = 1.513 ± 0.008 M {sub ☉}, and radii of R {sub 1} = 3.375 ± 0.010 R {sub ☉} and R {sub 2} = 1.650 ± 0.008 R {sub ☉} for the primary and secondary, respectively. The effective temperatures of the two components are 6500 K (fixed) and 6638 K, so the star we call the primary is the more massive but cooler and larger component. A comparison with evolutionary tracks indicates that the components are metal rich with [Fe/H] = 0.3, and the system has an age of 1.2 Gyr. The primary is near the end of its main-sequence lifetime and is rotating significantly faster than its pseudosynchronous velocity. The secondary is still well ensconced on the main sequence and is rotating more slowly than its pseudosynchronous rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

WIDE BINARY EFFECTS ON ASYMMETRIES IN ASYMPTOTIC GIANT BRANCH CIRCUMSTELLAR ENVELOPES

Observations of increasingly higher spatial resolution reveal the existence of asymmetries in the circumstellar envelopes of a small fraction of asymptotic giant branch (AGB) stars. Although there is no general consensus for their origin, a binary companion star may be responsible. Within this framework, we investigate the gravitational effects associated with a sufficiently wide binary system, where Roche lobe overflow is unimportant, on the outflowing envelopes of AGB stars using three-dimensional hydrodynamic simulations. The effects due to individual binary components are separately studied, enabling the investigation of the stellar and circumstellar characteristics in detail. The reflex motion of the AGB star alters the wind velocity distribution, thereby determining the overall shape of the outflowing envelope. On the other hand, the interaction of the companion with the envelope produces a gravitational wake, which exhibits a vertically thinner shape. The two patterns overlap and form clumpy structures. To illustrate the diversity of shapes, we present the numerical results as a function of inclination angle. Not only is spiral structure produced by the binary interaction, but arc patterns are also found that represent the former structure when viewed at different inclinations. The arcs reveal a systematic shift of their centers of curvature for cases when the orbital speed of the AGB star is comparable to its wind speed. They take on the shape of a peanut for inclinations nearly edge-on. In the limit of slow orbital motion of the AGB star relative to the wind speed, the arc pattern becomes nearly spherically symmetric. We find that the aspect ratio of the overall oblate shape of the pattern is an important diagnostic probe of the binary as it can be used to constrain the orbital velocity of the AGB star, and moreover, the binary mass ratio.

79 ASTRONOMY AND ASTROPHYSICS↗