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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Mechanical environmental transport of actinides and ¹³⁷Cs from an arid radioactive waste disposal site

Particulate transport represents an important mechanism for actinides and fission products at the Earth's surface; soil samples taken in the early 1970's near the Subsurface Disposal Area (SDA) at Idaho National Laboratory (INL) provide a case study for examining the mechanisms and characteristics of actinide transport under arid conditions. Transuranic waste was disposed via shallow land burial at the SDA until shortly after a flooding event that occurred in 1969. In this study we analyze soils collected in the early 1970's for ¹³⁷Cs, ²⁴¹Am, and Pu using a combination of radiometric and mass spectrometric techniques. Two distinct ²⁴⁰Pu/²³⁹Pu isotopic ratios are observed for contamination from the SDA, with values ranging from at least 0.059 to 0.069. ²⁴¹Am concentrations are observed to increase only slightly in 0-4 cm soils over the ~40 year period since soil sampling, contrary to Markham's previous hypothesis that ²⁴¹Pu is principally associated with the 0-4 cm soil fractions (Markham 1978). The lack of statistical difference in ²⁴¹Am/²³⁹⁺²⁴⁰Pu ratios with depth suggests mechanical transport and mixing discrete contaminated particles under arid conditions. Occasional samples beyond the northeastern corner are observed to contain anomalously high Pu concentrations with corresponding low ²⁴⁰Pu/²³⁹Pu atoms ratios, suggesting the occurrence of "hot particles;" application of a background Pu subtraction results in calculated Pu atom ratios for the "hot particles" which are statistically similar to those observed in the northeastern corner. Taken together, our data suggests that flooding resulted in mechanical transport of contaminated particles into the area between the SDA and the flood containment dike in the northeastern corner, following which subsequent contamination spreading resulted from wind transport of discrete particles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Facile fabrication of 2D material multilayers and vdW heterostructures with multimodal microscopy and AFM characterization

Reliable transfer processes that enable manipulation of two-dimensional (2D) materials, e.g., transition metal dichalcogenides (TMDCs) and MXenes, from one substrate to another has been a necessity for successful device fabrication. Here, with both mechanical exfoliation and chemical vapor deposition (CVD) widely used, a versatile, clean, deterministic, and yet simple transfer technique is highly needed. To address such need, we developed a transfer method that takes advantage of wettability contrast between interfaces without the use of sacrificial layers or chemical processes. More importantly, a setup was developed to carry out this transfer method with high sample selectivity and fine control of the position and orientation of transferred TMDC crystals, a feature required for fabrication of the devices based on vertical 2D heterostructures. Using both exfoliated and CVD grown materials and subsequent atomic force microscopy (AFM), photoluminescence (PL), confocal Raman and tip enhanced Raman spectroscopy (TERS) characterization, we ascertained the quality of interfaces resulting from the transfer process while preserving excellent 2D material integrity. PL and TERS maps revealed nanometer-scale heterogeneities in the interfaces of fabricated heterostructures, which should enable further perfection of the transfer technique. TERS/TEPL information were employed to identify areas suitable for nanodevice fabrication, making the reported transfer and characterization methods ideal for making high quality assembly of 2D heterostructure more accessible, which should facilitate exploration of vertical 2D heterostructures for applications in electronics, batteries, solar cells, and twistronics.

2D material transfer↗
DOE OSTI2015

Spherical nanoindentation stress–strain curves

Although indentation experiments have long been used to measure the hardness and Young's modulus, the utility of this technique in analyzing the complete elastic–plastic response of materials under contact loading has only been realized in the past few years – mostly due to recent advances in testing equipment and analysis protocols. This paper provides a timely review of the recent progress made in this respect in extracting meaningful indentation stress–strain curves from the raw datasets measured in instrumented spherical nanoindentation experiments. These indentation stress–strain curves have produced highly reliable estimates of the indentation modulus and the indentation yield strength in the sample, as well as certain aspects of their post-yield behavior, and have been critically validated through numerical simulations using finite element models as well as direct in situ scanning electron microscopy (SEM) measurements on micro-pillars. Much of this recent progress was made possible through the introduction of a new measure of indentation strain and the development of new protocols to locate the effective zero-point of initial contact between the indenter and the sample in the measured datasets. As a result, this has led to an important key advance in this field where it is now possible to reliably identify and analyze the initial loading segment in the indentation experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Coupled geomechanics and flow modeling of thermally induced compaction in heavy oil diatomite reservoirs under cyclic steaming

We report shallow, heavy oil diatomite reservoirs produced using cyclic steaming are often associated with significant subsidence. In cases where the pore pressure is not allowed to deplete noticeably, observed subsidence suggests a mechanism other than pressure decline is responsible. We perform coupled flow and geomechanics modeling to determine whether thermally induced compaction of the reservoir rock could play an important role in subsidence. First, we model laboratory-scale tests on diatomite samples subjected to mechanical and thermal loads. During these tests, substantial non-recoverable thermal compaction was measured. Using the modified Cam-clay model as a basis, thermally induced compaction is implemented by reducing the size of the yield surface as a function of temperature. This leads to a satisfactory modeling of the test results. Second, this new approach is used to model a symmetric pattern of wells in a generic heavy oil diatomite field produced using cyclic steaming. Results from simulations that consider or neglect thermally induced diatomite compaction show that thermal effects can potentially induce significant inelastic pore volume reduction and substantial subsidence.

58 GEOSCIENCES↗
DOE OSTI2018

Use of an ion mobility spectrometer for detecting uranium compounds

The safeguards community currently lacks a method to rapidly determine the chemical form of radioactive and non-radioactive compounds in real time during inspection activities. Chemical speciation identification can provide important information on both the types of materials that are collected during environmental sampling and can inform inspectors as to where to focus efforts during inspections or complementary access visits. Ion Mobility Spectrometry (IMS) is an established field technique for the detection of explosives, narcotics, and other organic compounds. More recently, electrospray ionization (ESI) has been used to introduce inorganic compounds to IMS instruments for analysis. These techniques have shown the ability to supply chemical information about the compounds being analyzed. Although these laboratory based instruments use a liquid-based injection system, there is evidence in the literature of unaltered and intact pharmaceutical tablets being volatilized and ionized in open atmosphere using heat and a Ni-63 source. Lastly, this work determined that a commercial-off-the-shelf (COTS) IMS could be used for the identification of solid uranium compounds directly after sampling using a COTS sample swipe.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Correlating Titania Nanostructured Morphologies with Performance as Anode Materials for Lithium-Ion Batteries

Titanium oxide is a ubiquitous and commonly used material in the environment. Herein, we have systematically probed the use of various hydrothermally derived titania (TiO2) architectures including zero-dimensional (0D) nano-particles, one-dimensional (1D) nanowires, and three-dimensional (3D) urchin-like motifs as anode materials for lithium- ion batteries. The structure and morphology of these nanomaterials were characterized using electron microscopy. The surface areas of these materials were quantitatively analyzed through Brunauer-Emmett-Teller (BET) adsorption measurements and were found to be relatively similar for both 1D and 3D samples with a slightly higher surface area associated with the 0D nanoparticles. Hence, to normalize for the surface area effect, readily available 0D commercial nanoparticles (Degussa P25), which possessed a similar surface area to that of as-prepared 1D and 3D materials, were also analyzed. Electrochemical analysis revealed a superior performance of hydrothermally derived 3D urchin-like motifs as compared with both as-prepared 0D and 1D samples as well as commercial Degussa P25. Our studies suggest the greater overall importance of morphology as opposed to surface area in dictating the eficiency of the Li ion diffusion process. Specifically, the 3D urchins yielded consistent rate capabilities, delivering 214, 167, 120, 99, and 52 mAh/g under corresponding discharge rates of 0.1, 1, 10, 20, and 50 C, respectively. Moreover, these 3D motifs gave rise to a stable cycling performance, exhibiting a capacity retention of ~90% in cycles 1-100 under a discharge rate of 1 C. Furthermore, the rate capability and cycling performance of our 3D hierarchical motifs were (i) comparable to those of anatase TiO /TiO -(B) hybrid structures even with little if any electrochemically promising bronze (B) phase herein and (ii) clearly nced as compared with previous results using similar anatase 3D microspheres.

25 ENERGY STORAGE↗
DOE OSTI2022

Experimental demonstration of optical stochastic cooling

Particle accelerators and storage rings have been transformative instruments of discovery, and, for many applications, innovations in particle-beam cooling have been a principal driver of that success. Stochastic cooling (SC), one of the most important conceptual and technological advances in this area cools a beam through granular sampling and correction of its phase-space structure, thus bearing resemblance to a ‘Maxwell’s demon’. The extension of SC from the microwave regime up to optical frequencies and bandwidths has long been pursued, as it could increase the achievable cooling rates by three to four orders of magnitude and provide a powerful tool for future accelerators. First proposed nearly 30 years ago, optical stochastic cooling (OSC) replaces the conventional microwave elements of SC with optical-frequency analogues and is, in principle, compatible with any species of charged-particle beam. Here we describe a demonstration of OSC in a proof-of-principle experiment at the Fermi National Accelerator Laboratory’s Integrable Optics Test Accelerator. The experiment used 100-MeV electrons and a non-amplified configuration of OSC with a radiation wavelength of 950 nm, and achieved strong, simultaneous cooling of the beam in all degrees of freedom. This realization of SC at optical frequencies serves as a foundation for more advanced experiments with high-gain optical amplification, and advances opportunities for future operational OSC systems with potential benefit to a broad user community in the accelerator-based sciences.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Mechanically and optically controlled graphene valley filter

We theoretically investigate the valley-dependent electronic transport through a graphene monolayer modulated simultaneously by a uniform uniaxial strain and linearly polarized light. Within the Floquet formalism, we calculate the transmission probabilities and conductances of the two valleys. It is found that valley polarization can appear only if the two modulations coexist. Under a proper stretching of the sample, the ratio of the light intensity and the light frequency squared is important. If this quantity is small, the electron transport is mainly contributed by the valley-symmetric central band and the conductance is valley unpolarized; but when this quantity is large, the valley-asymmetric sidebands also take part in the transport and the valley polarization of the conductance appears. Furthermore, the degree of the polarization can be tuned by the strain strength, light intensity, and light frequency. It is proposed that the detection of the valley polarization can be realized utilizing the valley beam splitting. Thus, a graphene monolayer can be used as a mechanically and optically controlled valley filter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Simulation of adiabatic quantum computing for molecular ground states

Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum computers could recreate and simulate the ground state of a physical system. In this paper, we explore a novel approach for classically simulating the time dynamics of ASP with high accuracy and with only modest computational resources via an adaptive sampling configuration interaction scheme for truncating the Hilbert space to only the most important determinants. We verify that this truncation introduces negligible error and use this new approach to simulate ASP for sets of small molecular systems and Hubbard models. Furthermore, we examine two approaches to speeding up ASP when performed on quantum hardware: (i) using the complete active space configuration interaction (CASCI) wave function instead of the Hartree–Fock initial state and (ii) a nonlinear interpolation between the initial and target Hamiltonians. We find that starting with a CASCI wave function with a limited active space yields substantial speedups for many of the systems examined, while nonlinear interpolation does not. In additional, we observe interesting trends in the minimum gap location (based on the initial state) as well as how state preparation time can depend on certain molecular properties, such as the number of valence electrons. Importantly, we find that the required state preparation times do not show an immediate exponential wall that would preclude an efficient run of ASP on actual hardware.

Kremenetski, Vladimir↗
DOE OSTI2024

The role of magnetic anisotropy in the magnetoresistance of Cr 2 O 3 /Al 2 O 3 thin film antiferromagnets

The magnetic states of antiferromagnetic insulating thin films are a promising medium for information storage, but characterization of these states has proven to be challenging. One approach is via magnetotransport measurements in an adjacent heavy metal layer. To this end, we synthesized and characterized a series of Cr 2 O 3 films and bilayers on Al 2 O 3 substrates with three different orientations: m-plane, a-plane, and c-plane. X-ray diffraction results demonstrated orientation control of the Cr 2 O 3 thin film, with m-plane films displaying a higher degree of mosaic spread than the a- and c-plane films. Reciprocal space maps showed that the films are mostly relaxed, although there was a small and different degree of strain in each orientation. The m-plane films were under 2% compressive strain, the a-plane film was under 0.5% compressive strain, and the c-plane film was completely relaxed to bulk values. To probe the magnetic state of the films, we measured the angular dependent magnetoresistance of Cr 2 O 3 /Pt bilayers for each orientation. We found a nontrivial temperature dependence of the sign of the magnetoresistance, pointing to the complex interplay between the exchange and anisotropy energies that vary with orientation. We propose that strain and mosaic spread may contribute to a difference in magnetic anisotropies among the samples and the resulting temperature dependence of the magnetoresistance. This work demonstrates the importance of considering the competition between antiferromagnetic exchange and magnetic anisotropy when storing information in the spin state of an antiferromagnetic insulator.

42 ENGINEERING↗
DOE OSTI2015

SYSTEMATIC EFFECTS IN POLARIZING FOURIER TRANSFORM SPECTROMETERS FOR COSMIC MICROWAVE BACKGROUND OBSERVATIONS

The detection of the primordial B-mode polarization signal of the cosmic microwave background (CMB) would provide evidence for inflation. Yet as has become increasingly clear, the detection of a such a faint signal requires an instrument with both wide frequency coverage to reject foregrounds and excellent control over instrumental systematic effects. Using a polarizing Fourier transform spectrometer (FTS) for CMB observations meets both of these requirements. In this work, we present an analysis of instrumental systematic effects in polarizing FTSs, using the Primordial Inflation Explorer (PIXIE) as a worked example. We analytically solve for the most important systematic effects inherent to the FTS—emissive optical components, misaligned optical components, sampling and phase errors, and spin synchronous effects—and demonstrate that residual systematic error terms after corrections will all be at the sub-nK level, well below the predicted 100 nK B-mode signal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Unveiling the Nature of Polar-ring Galaxies from Deep Imaging

Abstract General structural properties and low surface brightness tidal features hold important clues to the formation of galaxies. In this paper, we study a sample of polar-ring galaxies (PRGs) based on optical imaging from the Sloan Digital Sky Survey Stripe 82 and other deep surveys. We investigate the deepest images of candidates for PRGs to date. We carry out photometric decomposition on the host galaxies and associated polar structures that allows us to derive the structural properties of both components. We are able to detect very faint tidal structures around most PRGs in our sample. For several galaxies, we can directly observe the formation of the polar ring due to merging, which is manifested in debris of the victim galaxy and an arc-like polar structure made up of its material. In a few cases, we can discern signs of tidal accretion. The results obtained indicate that the gravitational interaction and merging of galaxies are the most plausible mechanisms for the formation of PRGs.

Astronomy & Astrophysics↗
DOE OSTI2024

Strong nebular emissions associated with Mg ii absorptions detected in the SDSS spectra of background quasars

ABSTRACT We present long-slit spectroscopic observations of 40 Galaxy On Top of Quasars (GOTOQs) at ${0.37 \leqslant z \leqslant 1.01}$ using the South African Large Telescope. Using this and available photometric data, we measure the impact parameters of the foreground galaxies to be in the range of 3–16 kpc with a median value of 8.6 kpc. This is the largest sample of galaxies producing Mg ii absorption at such low impact parameters. These quasar–galaxy pairs are ideal for probing the disc–halo interface. At such impact parameters, we do not find any anticorrelation between rest equivalent width (REW) of Ca ii, Mn ii, Fe ii, Mg ii, and Mg i absorption and impact parameter. These sight lines are typically redder than those of strong Mg ii absorbers, with the colour excess, E(B − V) for our sample ranging from −0.191 to 0.422, with a median value of 0.058. In the E(B − V) versus W3935 plane, GOTOQs occupy the same region as Ca ii absorbers. For a given E(B − V), we find larger W3935 than what has been found in the Milky Way, probably due to a smaller dust-to-gas ratio in GOTOQs. Galaxy parameters could be measured for twelve cases, and their properties seem to follow the trends found for strong Mg ii absorbers. Measuring the host galaxy properties for the full sample using HST photometry or AO-assisted ground-based imaging is important to gain insights into the relationship between the stellar mass of galaxies and the metal line REW distributions at low impact parameters.

Astronomy & Astrophysics↗
DOE OSTI2019

Time- and momentum-resolved tunneling spectroscopy of pump-driven nonthermal excitations in Mott insulators

We present a computational technique to calculate time- and momentum-resolved nonequilibrium spectral density of correlated systems using a tunneling approach akin to scanning tunneling spectroscopy. The important difference is that our probe is extended, basically a copy of the sample, allowing one to extract the momentum information of the excitations. We illustrate the method by measuring the spectrum of a Mott-insulating extended Hubbard chain after a sudden quench with the aid of time-dependent density-matrix renormalization-group calculations. In this work, we demonstrate that the system realizes a nonthermal state that is an admixture of spin and charge density wave states, with corresponding signatures that are recognizable as in-gap subbands. In particular, we identify a band of excitons and one of stable antibound states at high energies that gains enhanced visibility after the pump. We do not appreciate noticeable relaxation within the time scales considered, which is attributed to the lack of decay channels due to spin-charge separation. These ideas can be readily applied to study transient dynamics and spectral signatures of correlation-driven nonequilibrium processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

High-density grids for efficient data collection from multiple crystals

Higher throughput methods to mount and collect data from multiple small and radiation-sensitive crystals are important to support challenging structural investigations using microfocus synchrotron beamlines. Furthermore, efficient sample-delivery methods are essential to carry out productive femtosecond crystallography experiments at X-ray free-electron laser (XFEL) sources such as the Linac Coherent Light Source (LCLS). To address these needs, a high-density sample grid useful as a scaffold for both crystal growth and diffraction data collection has been developed and utilized for efficient goniometer-based sample delivery at synchrotron and XFEL sources. A single grid contains 75 mounting ports and fits inside an SSRL cassette or uni-puck storage container. The use of grids with an SSRL cassette expands the cassette capacity up to 7200 samples. Grids may also be covered with a polymer film or sleeve for efficient room-temperature data collection from multiple samples. New automated routines have been incorporated into the Blu-Ice / DCSS experimental control system to support grids, including semi-automated grid alignment, fully automated positioning of grid ports, rastering and automated data collection. Specialized tools have been developed to support crystallization experiments on grids, including a universal adaptor, which allows grids to be filled by commercial liquid-handling robots, as well as incubation chambers, which support vapor-diffusion and lipidic cubic phase crystallization experiments. Experiments in which crystals were loaded into grids or grown on grids using liquid-handling robots and incubation chambers are described. As a result, crystals were screened at LCLS-XPP and SSRL BL12-2 at room temperature and cryogenic temperatures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Super-resolution reconstruction for 4D computed tomography of the lung via the projections onto convex sets approach

Purpose: The use of 4D computed tomography (4D-CT) of the lung is important in lung cancer radiotherapy for tumor localization and treatment planning. Sometimes, dense sampling is not acquired along the superior–inferior direction. This disadvantage results in an interslice thickness that is much greater than in-plane voxel resolutions. Isotropic resolution is necessary for multiplanar display, but the commonly used interpolation operation blurs images. This paper presents a super-resolution (SR) reconstruction method to enhance 4D-CT resolution. Methods: The authors assume that the low-resolution images of different phases at the same position can be regarded as input “frames” to reconstruct high-resolution images. The SR technique is used to recover high-resolution images. Specifically, the Demons deformable registration algorithm is used to estimate the motion field between different “frames.” Then, the projection onto convex sets approach is implemented to reconstruct high-resolution lung images. Results: The performance of the SR algorithm is evaluated using both simulated and real datasets. Their method can generate clearer lung images and enhance image structure compared with cubic spline interpolation and back projection (BP) method. Quantitative analysis shows that the proposed algorithm decreases the root mean square error by 40.8% relative to cubic spline interpolation and 10.2% versus BP. Conclusions: A new algorithm has been developed to improve the resolution of 4D-CT. The algorithm outperforms the cubic spline interpolation and BP approaches by producing images with markedly improved structural clarity and greatly reduced artifacts.

60 APPLIED LIFE SCIENCES↗