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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeAsXeO2F11 by Materials Project

XeAsTeO2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeAsTeO2F11 clusters. Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.08 Å. The Xe–F bond length is 2.32 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.94 Å. Te is bonded in an octahedral geometry to two O and four F atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Te–O bond length. There is two shorter (1.87 Å) and two longer (1.89 Å) Te–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a water-like geometry to one Te and one F atom. The O–F bond length is 1.44 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one O atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeF11 by Materials Project

XeF5SbF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeF5 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.97 Å) and two longer (1.98 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Self-Adjusting Metal–Organic Framework for Efficient Capture of Trace Xenon and Krypton

The capture of the xenon and krypton from nuclear reprocessing off-gas is essential to the treatment of radioactive waste. Although various porous materials have been employed to capture Xe and Kr, the development of high-performance adsorbents capable of trapping Xe/Kr at very low partial pressure as in the nuclear reprocessing off-gas conditions remains challenging. Herein, we report a self-adjusting metal-organic framework based on multiple weak binding interactions to capture trace Xe and Kr from the nuclear reprocessing off-gas. The self-adjusting behavior of ATC-Cu and its mechanism have been visualized by the in-situ single-crystal X-ray diffraction studies and theoretical calculations. The self-adjusting behavior endows ATC-Cu unprecedented uptake capacities of 2.65 and 0.52 mmol g -1 for Xe and Kr respectively at 0.1 bar and 298 K, as well as the record Xe capture capability from the nuclear reprocessing off-gas. Further, our work not only provides a benchmark Xe adsorbent but proposes a new route to construct smart materials for efficient separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Atomic structure considerations for the low-temperature opacity of Xenon

Here, we have begun a preliminary investigation into the opacity of Xe at low temperatures (<50 eV). The emissivity and opacity of Xe is a crucial factor in determining the utility of Xe in EUV lithography, with numerous industrial applications. To this end, we have been exploring the accuracy of some approximations used in opacity models for the relevant ion stages of Xe (6 times ionized through 20 times ionized). Due to the complexity of Xe atomic structure, one needs to use full configuration-interaction to properly describe the strong mixing in the various n=4 sub-shells that give rise to the Δn=0 and Δn=1 transitions that dominate the opacity spectrum at low temperatures. Since calculations that include full configuration-interaction for large numbers of configurations quickly become computationally prohibitive, we have explored hybrid calculations, in which full configuration-interaction is retained for the most important transitions, while intermediate coupling is employed for all other transitions. After verifying atomic structure properties, local-thermodynamic-equilibrium (LTE) opacities are generated using the ATOMIC code at selected temperatures and densities and compared to various experimental results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A PIPS + SrI 2 (Eu) detector for atmospheric radioxenon monitoring

The PIPS–SrI 2 (Eu) is a prototype atmospheric radioxenon detection system designed at Oregon State University in support of international efforts towards monitoring clandestine nuclear weapon testing activities. This detector aims to address some shortcomings found in currently deployed beta–gamma atmospheric radioxenon detection systems, such as lackluster energy resolution and memory effect, by employing modern detection materials and readout. The system uses a PIPSBox, a silicon-based gas cell, for electron detection, and a pair of ultrabright, D-shaped SrI 2 (Eu) scintillators coupled to silicon photomultipliers for photon detection. A custom eight-channel digital pulse processor equipped with a field programmable gate-array (FPGA) identifies electron–photon coincidences between the volumes in near real-time. Gas samples of the four radioxenon isotopes of interest were independently measured with the PIPS–SrI 2 (Eu) detection system to determine energy resolution and efficiency. Application of FPGA-based coincidence discrimination in near real-time reduced the ambient background count rate by 95.85 ± 0.04%. Using parameters from the Xenon International gas processing unit and assuming a blank sample and zero memory effect the minimum detectable concentrations (MDCs) for the isotopes were calculated to be 0.12 ± 0.03, 0.27 ± 0.05, 0.15 ± 0.02, and 1.00 ± 0.08 mBq/m 3 air for 131m Xe, 133 Xe, 133m Xe, and 135 Xe, respectively. These MDC estimates compare well with other radioxenon detection systems employed in the International Monitoring System (IMS) and indicate that the PIPS–SrI 2 (Eu) is in compliance with the Comprehensive Nuclear Test-Ban-Treaty Organization (CTBTO) sensitivity requirement of ≤ 1 mBq/m 3 for 133 Xe.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Investigating the Role of Silver Oxidation State on the Thermodynamic Interactions between Xenon and Silver-Functionalized Zeolites

The molecular level understanding of the strong adsorption of Xe to silver-modified zeolites remains elusive. Here, we probe the effect of silver oxidation state on the thermodynamics of Xe sorption in silver-functionalized zeolites by measuring the enthalpies of adsorption after various treatments using inverse gas chromatography (IGC). The enthalpy of adsorption was measured for silver-functionalized chabazites (AgCHA) before and after hydrogen reduction and subsequent reoxidation. The sorption enthalpy (ΔH) for AgCHA was 35.2 kJ/mol, which decreased to 25.8 kJ/mol with hydrogen reduction. After reoxidation (O 2 -AgCHA), 95% of the binding strength was restored. Hydrogen reduction of the base chabazite (CHA) did not influence Xe adsorption. Henry’s law constant for Xe adsorption increased in the order AgCHA > O 2 -AgCHA > H 2 -AgCHA > CHA. A decrease in enthalpy and Henry’s constant with silver reduction and increase with reoxidation suggest that ionic silver is playing a role in Xe binding. The effect of reduction and reoxidation on the zeolite microstructure was analyzed using surface area analysis, powder X-ray diffraction (p-XRD), scanning electron microscopy/energy-dispersive X-ray spectroscopy (SEM/EDS), and X-ray photoelectron spectroscopy (XPS). Finally, these results lay the groundwork for better material design of strong noble gas adsorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Supramolecular Assembly of One-Dimensional Coordination Polymers for Efficient Separation of Xenon and Krypton

Efficient separation and purification of xenon (Xe) from krypton (Kr) represent an industrially crucial but challenging process. While the adsorption-based separation of these atomic gases represents an energy-efficient process, achieving highly selective adsorbents remains a difficult task. Here, we demonstrate a supramolecular assembly of coordination polymers, termed as M(II)-dhbq (M = Mg, Mn, Co, and Zn; dhbq = 2,5-dihydroxy-1,4-benzoquinone), with high-density open metal sites (5.3 nm –3 ) and optimal pore size (5.5 Å), which are able to selectively capture Xe among other chemically inert gases including Kr, Ar, N 2 , and O 2 . Among M(II)-dhbq materials, Mn-dhbq exhibits the highest Xe uptake capacity of 3.1 mmol/g and a Xe/Kr selectivity of 11.2 at 298 K and 1.0 bar, outperforming many state-of-the-art adsorbents reported so far. Remarkably, the adsorption selectivity of Mn-dhbq for Xe/O 2 , Xe/N 2 , and Xe/Ar at ambient conditions reaches as high as 70.0, 139.3, and 64.0, respectively. Direct breakthrough experiments further confirm that all M(II)-dhbq materials can efficiently discriminate Xe atoms from other inert gases. Furthermore, it is revealed from the density functional theory calculations that the strong affinity between Xe and the coordination polymer is mainly attributed to the polarization by open metal sites.

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

Xenon–metal pair formation in UO 2 investigated using DFT + U

A recent experimental study on a spent uranium dioxide (UO 2 ) fuel sample from Belgium Reactor 3 identified a unique pair structure formed by the noble metal phase (NMP) and fission gas [xenon (Xe)] precipitate. However, the fundamental mechanism behind this structure remains unclear. The present study aims to provide an understanding of the interaction between five different metal precipitates [molybdenum (Mo), ruthenium (Ru), palladium (Pd), technetium (Tc), and rhodium (Rh)] and the Xe fission gas atoms in UO 2 , by using density functional theory (DFT) in combination with the Hubbard U correction to compute the formation energies involved. All DFT + U calculations were performed with occupation matrix control to ensure antiferromagnetic ordering of UO 2 . The calculated formation and binding energies of the Xe and solid fission products in the NMP reveal that these metal precipitates form stable pair structures with Xe. Notably, the formation energy of Xe–metal pairs is lower than that of the isolated single defects in all instances, with Pd and Mo showing the most favorable binding energy, likely accounting for the observed pair structure formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Planar multifrequency mid-IR microwave-pumped lasers

The characteristics of planar repetitively pulsed diffusion-cooled HF, DF, HF – DF, Xe, and HF – DF – Xe(Kr) lasers pumped by a microwave discharge (2.45 GHz) are studied depending on the pump pulse duration (10 – 40 μs) and repletion rate (50 – 400 Hz), as well as on the composition and pressure of the working gas mixture (30 – 200 Torr) at low (to 0.6 L s{sup −1}) gas flow rates. It is demonstrated for the first time that a HF – DF – Xe gas-discharge laser may simultaneously operate as a HF – DF chemical molecular laser and a recombination laser based on xenon atom transitions and generate broadband (octave) radiation in the range 2.0 – 4.2 μm with an average output power of 43 mW and an efficiency of 0.9 %. With substitution of xenon for krypton, lasing in a HF – DF – Kr laser is obtained at wavelengths of 2.52 – 4.15 μm. Lasing in a HF – DF laser was achieved simultaneously in two spectral regions (2.7 – 2.9 and 3.6 – 4.2 μm) with an output power of ∼50 mW. It is found that a decrease in the pump pulse duration with a simultaneous increase in the pulse repletion rate for retaining the average energy deposition leads to an increase in the average output power and efficiency of the laser. At low pulse repetition rates (50 – 100 Hz) and a low gas mixture flow rate, helium buffer gas can be effectively substituted for neon. Operation of the Xe laser was achieved in the spectral range 2.03 – 3.65 μm with an average output power of 580 Mw at a pump pulse duration of 20 μs, a pulse repetition rate to 10 kHz, and a maximum efficiency of 55 %. The obtained experimental results demonstrate the possibility of creating broadband HF – DF – Xe lasers emitting in the frequency range 2 – 4 μm with a desired ratio of intensities in different spectral ranges. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A dry ancient plume mantle from noble gas isotopes

Primordial volatiles were delivered to terrestrial reservoirs during Earth’s accretion, and the mantle plume source is thought to have retained a greater proportion of primordial volatiles compared with the upper mantle. This study shows that mantle He, Ne, and Xe isotopes require that the plume mantle had low concentrations of volatiles like Xe and H 2 O at the end of accretion compared with the upper mantle. A lower extent of mantle processing alone is not sufficient to explain plume noble gas signatures. Ratios of primordial isotopes are used to determine proportions of solar, chondritic, and regassed atmospheric volatiles in the plume mantle and upper mantle. The regassed Ne flux exceeds the regassed Xe flux but has a small impact on the mantle Ne budget. Pairing primordial isotopes with radiogenic systems gives an absolute concentration of 130 Xe in the plume source of ∼1.5 × 10 7 atoms 130 Xe/g at the end of accretion, ∼4 times less than that determined for the ancient upper mantle. A record of limited accretion of volatile-rich solids thus survives in the He-Ne-Xe signatures of mantle rocks today. A primordial viscosity contrast originating from a factor of ∼4 to ∼250 times lower H 2 O concentration in the plume mantle compared with the upper mantle may explain (a) why giant impacts that triggered whole mantle magma oceans did not homogenize the growing planet, (b) why the plume mantle has experienced less processing by partial melting over Earth’s history, and (c) how early-formed isotopic heterogeneities may have survived ∼4.5 Gy of solid-state mantle convection.

58 GEOSCIENCES↗
DOE OSTI2022

Impact of xenon doping in the scintillation light in a large liquid-argon TPC

The use of xenon-doped liquid argon (Xe-doped LAr) is a promising alternative for large-scale liquid argon Time Projection Chambers (LAr-TPC), since it mitigates the light suppression due to impurities and it also improves the photon-detection efficiency and uniformity with the distance. This study analyses the impact of using Xe-doped LAr in ProtoDUNE Dual-Phase, a 750 ton Dual-Phase LAr-TPC placed at CERN. ProtoDUNE Dual-Phase completed a Xe-doping data-taking campaign in summer 2020 by re-filling the detector with 230 tons of Xe-doped LAr contaminated with nitrogen, and performing dedicated nitrogen injections. The effects of the presence of Xe at 5.8 ppm in the scintillation light production and propagation are analysed in this paper, showing an increase of the collected photons, but a suppression of the light signal amplitude. A 60% increase of the light attenuation length is measured. The impact on the scintillation time profile is also studied. A model to fit the time profile is proposed and the time constants of the physics processes are obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Kiloton-scale xenon detectors for neutrinoless double beta decay and other new physics searches

We report that large detectors employing xenon are a leading technology in existing and planned searches for new physics, including searches for neutrinoless double beta decay (0νββ) and dark matter. While upcoming detectors will employ target masses of a ton or more, further extending gas- or liquid-phase Xe detectors to the kton scale would enable extremely sensitive next-generation searches for rare phenomena. The key challenge to extending this technology to detectors well beyond the ton scale is the acquisition of the Xe itself. We describe the motivation for extending Xe time-projection chambers to the kton scale and possible avenues for Xe acquisition that avoid existing supply chains. If acquisition of Xe in the required quantities is successful, kton-scale detectors of this type could enable a new generation of experiments, including searches for 0νββ at half-life sensitivities as long as 10 30 yr.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spoofing Cross-Entropy Measure in Boson Sampling

Cross-entropy (XE) measure is a widely used benchmark to demonstrate quantum computational advantage from sampling problems, such as random circuit sampling using superconducting qubits and boson sampling (BS). We present a heuristic classical algorithm that attains a better XE than the current BS experiments in a verifiable regime and is likely to attain a better XE score than the near-future BS experiments in a reasonable running time. The key idea behind the algorithm is that there exist distributions that correlate with the ideal BS probability distribution and that can be efficiently computed. The correlation and the computability of the distribution enable us to postselect heavy outcomes of the ideal probability distribution without computing the ideal probability, which essentially leads to a large XE. Our method scores a better XE than the recent Gaussian BS experiments when implemented at intermediate, verifiable system sizes. Much like current state-of-the-art experiments, we cannot verify that our spoofer works for quantum-advantage-size systems. However, we demonstrate that our approach works for much larger system sizes in fermion sampling, where we can efficiently compute output probabilities. Finally, we provide analytic evidence that the classical algorithm is likely to spoof noisy BS efficiently.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1972

Population inversion calculations using near resonant charge exchange as a pumping mechanism

Near resonance charge exchange between ions of a large ionization potential gas such as helium or neon and vapors of metals such as zinc, cadmium, selenium, or tellurium has produced laser action in the metal ion gas. The possibility of obtaining population inversions in near resonant charge exchange systems (Xe-Ca, Xe-Mg, Xe-Sr, Xe-Ba, Ar-Mg, N-Ca) was investigated. The analysis is an initial value problem that utilizes rate equations for the densities of relevant levels of the laser gas (Ca, Ba, Mg, or Sr) and an electron energy equation. Electron excitation rates are calculated using the Bohr-Thomson approximation for the cross section. Approximations to experimental values of the electron ionization cross section and the ion-atom charge exchange cross section are used. Preliminary results have been obtained for the Ca-Xe system and show that it is possible to obtain gains greater than 10 to the 14th power/m with inversion times up to 8x10 to the minus 7th power second. A possible charge exchange laser system using a MPD arc plasma accelerator is also described.

Chubb, D. L.↗
NASA NTRS1976

Barites - Anomalous xenon from spallation and neutron-induced reactions

Sedimentary barites from South Africa and Western Australia (about 3 billion years old) contain spallogenic Xe isotopes produced by reactions of Ba with nuclear-active particles in cosmic rays. 'Surface residence time' of these samples was calculated from the observed concentrations of spallogenic Xe-126. Comparison of spallogenic ratios of Xe-131/Xe-126 in the two samples provides evidence for the reaction Ba-130(n, gamma) yields Xe-131, which is characterized by a large number of resonances for neutron absorption in the epithermal region. This observation lends additional support to the conclusions already reached regarding the origin of anomalous Xe-131 in lunar samples.

Srinivasan, B.↗
NASA NTRS1976

Atmospheric rare gases in lunar rock 60015

Aliquots of lunar rock 60015 were subjected to various types of exposure and handling designed to produce terrestrial contamination, in order to test the possibility of a terrestrial origin for the terrestrial-like trapped Xe reported for lunar rock samples. Crushing the rock produced up to order-of-magnitude increases in the abundances of Ar, Kr, and Xe relative to the millimeter-sized chips of 60015 previously analyzed. Contrary to expectations for atmospheric contamination, high temperatures (above 1000 C) were necessary to remove about 75% of the trapped Kr and Xe, and the rare-gas elemental abundance ratios differed from those in terrestrial samples believed to have occluded atmospheric gases. It is concluded, on the basis of similar temperature-release profiles and elemental-fractionation patterns, that the trapped Xe observed in all these 60015 analyses is atmospheric contamination. Such a conclusion cannot unequivocally be drawn for other lunar rocks containing terrestrial-like Xe, but the present results demonstrate that arguments based on high extraction temperatures and elemental abundance ratios cannot be useful to rule out rare-gas atmospheric contamination in such samples.

Niemeyer, S.↗
NASA NTRS1981

Krypton and xenon in the atmosphere of Venus

The paper reports a determination by the Pioneer Venus large probe neutral mass spectrometer of upper limits to the concentration of krypton and xenon along with most of their isotopes in the atmosphere of Venus. The upper limit to the krypton mixing ratio is estimated at 47 ppb, with a very conservative estimate at 69 ppb. The probable upper limit to the sum of the mixing ratios of the isotopes Xe-128, Xe-129, Xe-130, Xe-131, and Xe-132 is 40 ppb by volume, with a very conservative upper limit three times this large.

Donahue, T. M.↗
NASA NTRS1982

Xenon diffusion following ion implantation into feldspar - Dependence on implantation dose

The diffusion properties of xenon implanted into feldspar, a major mineral in meteorites and lunar samples, are investigated in light of the importance of xenon diffusion in the interpretation of early solar system chronologies and the retention time of solar-wind-implanted Xe. Known doses of Xe ions were implanted at an energy of 200 keV into single-crystal plagioclase targets, and depth profiles were measured by alpha particle backscattering before and after annealing for one hour at 900 or 1000 C. The fraction of Xe retained following annealing is found to be strongly dependent on implantation dose, being greatest at a dose of 3 x 10 to the 15th ions/sq cm and decreasing at higher and lower doses. Xe retention is also observed to be unaffected by two-step anneals, or by implantation with He or Ar. Three models of the dose-dependent diffusion properties are considered, including epitaxial crystal regrowth during annealing controlled by the extent of radiation damage, the creation of trapping sites by radiation damage, and the inhibition of recrystallization by Xe during annealing

Melcher, C. L.↗