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Chemistry↗
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Results for “qualitative methods”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Evaluation of Saccadic Component Measure on Smooth Pursuit Tests
ABSTRACT Introduction Despite the advancement of eye-tracking technology for smooth pursuit (SP) eye movement evaluation, qualitative observation offers much information that is not captured by computers; hence, both objective and qualitative information should be utilized to evaluate SP. This study examined the consistency among our clinicians when evaluating SP using normal (N), grossly normal (GN), mildly abnormal (MA), and abnormal (AB) as classifications. We then evaluated the effect of combining GN and MA into a single subclinical (SUBC) category. We also evaluated the computerized percent saccade (PS) metric by determining its sensitivity and specificity in classifying SP. Materials and Methods Retrospective horizontal and vertical SP test videos and numerical data for 70 participants were obtained from the Neuro Kinetics Neuro-Otologic Test Center and de-identified. From this, eye-tracking videos, time plots of eye-tracking positional data, and tables of SP eye-tracking performance data were generated for 0.1, 0.3, and 0.5 Hz in both horizontal and vertical planes, totaling 6 tests per subject. Three clinicians rated each subject’s SP performance as N, GN, MA, or AB for a total of 6 ratings (3 frequencies, horizontal and vertical). This process was repeated using N, SUBC, and AB as rating categories. Clinicians also provided an overall SP rating for each plane as follows: AB if the results were abnormal for 2 or more frequencies tested. Alternatively, if fewer than 2 frequencies presented with a rating of AB, then an overall rating of MA, GN, or N was determined at the respective clinician’s discretion. Results When the 3 clinicians were tasked with classifying SP videos using 4 clinical categories, fair overall agreement was demonstrated. However, when MA and GN categories were combined into an SUBC category, the overall agreement for the 3 clinicians improved slightly for both horizontal SP (HSP) and vertical SP (VSP). This pattern of agreement did not differ considerably when comparing HSP versus VSP, and good consistency and reliability was observed across clinicians. Again, inter-rater consistency was smaller for VSP versus HSP despite the reduction in clinical categories. Cut-off values were generated for the PS metric and demonstrated good specificity and sensitivity when they were exceeded for 2 or more frequencies in a particular plane when evaluating a subject’s SP test. Conclusions
General & Internal Medicine↗
Artificial neural network approach for multiphase segmentation of battery electrode nano-CT images
The segmentation of tomographic images of the battery electrode is a crucial processing step, which will have an additional impact on the results of material characterization and electrochemical simulation. However, manually labeling X-ray CT images (XCT) is time-consuming, and these XCT images are generally difficult to segment with histographical methods. We propose a deep learning approach with an asymmetrical depth encode-decoder convolutional neural network (CNN) for real-world battery material datasets. This network achieves high accuracy while requiring small amounts of labeled data and predicts a volume of billions voxel within few minutes. While applying supervised machine learning for segmenting real-world data, the ground truth is often absent. The results of segmentation are usually qualitatively justified by visual judgement. We try to unravel this fuzzy definition of segmentation quality by identifying the uncertainty due to the human bias diluted in the training data. Further CNN trainings using synthetic data show quantitative impact of such uncertainty on the determination of material’s properties. Nano-XCT datasets of various battery materials have been successfully segmented by training this neural network from scratch. We will also show that applying the transfer learning, which consists of reusing a well-trained network, can improve the accuracy of a similar dataset.
25 ENERGY STORAGE↗
First Penning trap mass measurement of 36 Ca
Background: Isobaric quintets provide the best test of the isobaric multiplet mass equation (IMME) and can uniquely identify higher order corrections suggestive of isospin symmetry breaking effects in the nuclear Hamilto nian. The Generalized IMME (GIMME) is a novel microscopic interaction theory that predicts an extension to the quadratic form of the IMME. Only the A = 20, 32 T = 2 quintets have the exotic T z = –2 member ground state mass determined to high-precision by Penning trap mass spectrometry. Purpose: To establish A = 36 as the third high-precision T = 2 isobaric quintet with the T z = –2 member ground state mass measured by Penning trap mass spectrometry and provide the first test of the predictive power of the GIMME. Method: Here, a radioactive beam of neutron-deficient 36 Ca was produced by projectile fragmentation at the National Superconducting Cyclotron Laboratory. The beam was thermalized and the mass of 36 Ca + and 36 Ca 2+ measured by the Time of Flight - Ion Cyclotron Resonance method in the LEBIT 9.4 T Penning trap. Results: We measure the mass excess of 36 Ca to be ME= –6483.6(56) keV, an improvement in precision by a factor of 6 over the literature value. The new datum is considered together with evaluated nuclear data on the A = 36, T = 2 quintet. We find agreement with the quadratic form of the IMME given by isospin symmetry, but only coarse qualitative agreement with predictions of the GIMME. Conclusion: A total of three isobaric quintets have their most exotic members measured by Penning trap mass spectrometry. The GIMME predictions in the T = 2 quintet appear to break down for A = 32 and greater.
20 ≤ A ≤ 38↗
Quantitative Insight to Fission Gas Bubble Distribution in Irradiated Annular U-10Zr Metallic Fuel Using Deep Learning
U-10Zr Metal fuel is a promising nuclear fuel candidate for next-generation sodium-cooled fast spectrum reactors. Porosity is one of the key facts to impact the performance of metallic fuel. Additionally, a mechanical understanding of fission gas bubbles evolution behavior is a prerequisite for fuel development and qualification. Previous study of fission gas bubbles relied on a simple threshold method working on low resolution optical microscopy images, which has challenges in recognizing bubble boundaries, and caused inaccurate statistics of bubble properties. In this paper, a pre-trained deep learning model on Scanning Electron Microscopy (SEM) images from an annular U-10Zr fuel (AF1), was applied to another U-10Zr annular fuel (AF2). More accurate fission gas bubble segmentation results were generated, which leads to more precise qualitative analysis on the morphology, size, density, and orientation of bubbles. Furthermore, we investigated the lanthanide movement along the radial temperature gradient and obtained conclusive findings.
36 MATERIALS SCIENCE↗
Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials
Density-functional tight-binding (DFTB) parameters are presented for the simulation of the bulk phases of zirconium. Electronic parameters were obtained using a band structure fitting strategy, while two-center repulsive potentials were created by particle swarm optimization. As objective functions for the repulsive potential fitting, we employed the Birch–Murnaghan equations of state for hexagonal close-packed (HCP), body-centered cubic (BCC) and ω phases of Zr from density-functional theory (DFT). When fractional atomic coordinates are not allowed to change in the generation of the equation-of-state curves, long-range repulsive DFTB potentials are able to almost perfectly reproduce equilibrium structures, relative DFT energies of the bulk phases, and bulk moduli. However, the same potentials lead to artifacts in the DFTB potential energy surfaces when atom positions in the unit cell are allowed to fully relax during the change of unit cell parameters. Finally, conventional short-range repulsive DFTB potentials, while inferior in their ability to reproduce DFT bulk energetics, are able to correctly reproduce the qualitative shape of the DFT potential energy surfaces, including the location of global minima, and can therefore be considered more transferable.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Traces of electron-phonon coupling in one-dimensional cuprates
Abstract The appearance of certain spectral features in one-dimensional (1D) cuprate materials has been attributed to a strong, extended attractive coupling between electrons. Here, using time-dependent density matrix renormalization group methods on a Hubbard-extended Holstein model, we show that extended electron-phonon ( e–ph ) coupling presents an obvious choice to produce such an attractive interaction that reproduces the observed spectral features and doping dependence seen in angle-resolved photoemission experiments: diminished 3 k F spectral weight, prominent spectral intensity of a holon-folding branch, and the correct holon band width. While extended e–ph coupling does not qualitatively alter the ground state of the 1D system compared to the Hubbard model, it quantitatively enhances the long-range superconducting correlations and suppresses spin correlations. Such an extended e–ph interaction may be an important missing ingredient in describing the physics of the structurally similar two-dimensional high-temperature superconducting layered cuprates, which may tip the balance between intertwined orders in favor of uniform d -wave superconductivity.
36 MATERIALS SCIENCE↗
Inverse Compton Cooling in the Coronae of Simulated Black Hole Accretion Flows
Here we present a formulation for a local cooling function to be employed in the diffuse, hot corona region of 3D GRMHD simulations of accreting black holes. This new cooling function calculates the cooling rate due to inverse Compton scattering by considering the relevant microphysics in each cell in the corona and approximating the radiation energy density and Compton temperature thereby integrating over the thermal seed photon flux from the disk surface. The method either assumes the ion and electron temperatures are equal (1T) or calculates them separately (2T) using an instantaneous equilibrium approach predicated on the actual relevant rate equations (Coulomb and Compton). The method is shown to be consistent with a more detailed ray-tracing calculation where the bulk of the cooling occurs, but is substantially less costly to perform. As an example, we apply these methods to a harm3d simulation of a 10M⊙, non-spinning black hole, accreting at nominally 1% the Eddington value. This new approach leads to radiative efficiency values sime65% above Novikov–Thorne, with a larger fraction of total cooling in the corona as compared to simulations performed using the original target-temperature cooling function. Time-averaged post-processing reveals that the continuum spectral observations predicted from these simulations are qualitatively similar to actual X-ray binary data, especially so for the 1T approach, which yields a harder power-law component (Γ = 2.25) compared to the 2T version (Γ = 2.53).
79 ASTRONOMY AND ASTROPHYSICS↗
Microjet printing of metal salt or oxide targets for nuclear reaction studies on radionuclides
Radioactive targets for direct measurements of neutron-induced reactions are required to improve evaluated cross-section data and, ultimately, the fidelity of neutron reaction network simulations. Electrodeposition and molecular plating are the current state-of-the-art radioactive target production techniques, but not all metals can be electrodeposited or molecular plated with high yields. Alternative techniques can be expensive or may produce targets that are unsatisfactory in terms of thickness, yield, or purity. Microjet printing is a new, rather inexpensive technique that utilizes equipment with a small footprint and has the potential to produce thin, highly radioactive targets with good uniformity and minimal impurities from the target fabrication process. This study involved optimizing the process of producing microjet printed targets to allow for the fabrication of a stable vanadium(V) oxide (V 2 O 5 ) target that was compared with an analogous electrodeposition V 2 O 5 target manufactured via the application of a vanadium chemical conversion coating on aluminum (Al) foil. Finally, the results from these studies suggest microjet printing could be used to produce relatively uniform target layers with adequate film thicknesses (< 15 μm). V 2 O 5 microjet printed targets, when compared with chemical conversion coating V 2 O 5 targets, appeared to be qualitatively less uniform and quantitatively larger in thickness (11.7(27) μm vs. 5.3(18) μm). However, the conversion coating target contained more impurities and the Al backing had a higher background contribution to measurements of neutron-induced reactions as opposed to targets produced via microjet printing. Overall, the results from this study suggest microjet printing has the capability to be an excellent alternative target production technique to the electrodeposition and molecular plating methods.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Role of spin-orbit coupling on crystal-field splitting and phase-stability of rare-earth based layered intermetallic
Layered and incommensurate heterostructures have attracted much attention for the occurrence of superconductivity and charge density waves with the possibility of intercalating foreign atoms. However, lanthanide-based heterostructures where (Eu x Sm 1-x )S and TaS 2 are alternatively stacked have been scarcely investigated. In this work, we performed phase stability, bonding behavior and electronic-structure analysis of (Eu x Sm 1-x )TaS 3 using first-principles density-functional theory methods. Our phase stability analysis suggests 50 at.% solubility of Eu in (Eu x Sm 1-x )TaS 3 compared to Eu solubility in all proportions in cubic SmS. The instability of Eu beyond 50 at.% in (Eu x Sm 1-x )TaS 3 was attributed to higher density of Eu-4f states at the Fermi-level. Based on band position calculated from spin-orbit coupling effect, we constructed a qualitative schematic of possible crystal-field analysis. The local change in bond-length and bond-angle around Eu-S in (Eu x Sm 1-x )TaS 3 correlate well with our crystal-field analysis. We believe that quantum mechanical insights provided in this work will be useful to understand other complex heterostructures.
36 MATERIALS SCIENCE↗
Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores
Ce-bastnäsite is the single largest mineral source for light rare-earth elements. In view of the growing industrial importance of rare-earth minerals, it is critical to develop more efficient methods for separating the valuable rare-earth-containing minerals from the surrounding gangue. In this work, we employ a combination of periodic density functional theory (DFT) and molecular mechanics (MM) calculations together with the de novo molecular design program HostDesigner to identify bis-phosphinate ligands that preferentially bind to the (100) Ce-bastnäsite surface rather than the (104) calcite surface. DFT calculations for a simple phosphinate ligand were employed to qualitatively understand key behaviors involved in ligand–metal, ligand–solvent, and solvent–metal interactions. These insights were then used to guide the search for flexible, rigid, and semirigid hydrocarbon linkers to identify candidate bis-phosphinate ligands with the potential to bind preferentially to Ce-bastnäsite. Among the five most promising bis-phosphinate ligands suggested by theoretical studies, three ligands were synthesized and their adsorption characteristics to bastnäsite (100) interfaces were characterized using vibrational sum-frequency (vSFG) spectroscopy, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, and isothermal titration calorimetry (ITC). The efficacy of the selective interfacial molecular binding was demonstrated by identifying a bis-phosphinate ligand capable of providing an overall higher surface coverage of alkyl groups relative to a monophosphinate ligand. The results highlight the interplay between adsorption binding strength and maximum surface coverage in determining ligand efficiency to render the mineral surface hydrophobic. DFT calculations further indicate that all tested ligands have higher affinity for Ce-bastnäsite than for calcite. Finally, this is consistent with the ITC data showing stronger adsorption enthalpy to bastnäsite than to calcite, making these ligands promising candidates for selective flotation of Ce-bastnäsite.
58 GEOSCIENCES↗
Compressible Rayleigh–Taylor instability subject to isochoric initial background state
The effect of compressibility on the single-mode Rayleigh–Taylor instability is examined using two (2D) and three-dimensional (3D) direct numerical simulations. To isolate compressibility from background stratification effects, this work employs a constant density profile on each side of the interface. The numerical simulations are performed at various Reynolds numbers using the gas kinetic method for static Mach numbers up to M = 0.4. The most important finding is that compressibility acting in isolation enhances the instability and perturbations grows faster with increasing Mach number, unlike previous results with background isothermal state, which show suppression of the instability at higher static Mach numbers. In addition, compressibility is also shown to increase the bubble-spike asymmetry. While the instability grows faster for the 3D case, the findings are qualitatively similar in 2D and 3D. Furthermore, the dynamical reasons underlying the effect of compressibility are elucidated by examining the evolution of vorticity and turbulent kinetic energy transport equations.
42 ENGINEERING↗
Fermionic mean-field dynamics for spin systems beyond free fermions
We introduce the fermionized time-dependent Hartree–Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact dynamics in the case of free fermions, and can efficiently handle non-local string operators arising from long-range interactions via transition matrix elements between non-orthogonal Slater determinants. We show that the fTDHF method can be implemented on a classical computer with a cost that scales polynomially with system size, and linearly with the time steps. We benchmark fTDHF against exact dynamics on three separate spin-1/2 models, representing adiabatic preparation of states with long-range correlations, disorder-driven observation of many-body localization, and particle production in the Schwinger model. For each of these systems, fTDHF is shown to reproduce the qualitative dynamics generated by the exact evolutions, while maintaining a simple physical picture due to its mean-field nature.
Dutta, Rishab↗
Charge density wave and superconductivity in the disordered Holstein model
The interplay between electron-electron correlations and disorder has been a central theme of condensed matter physics over the past several decades, with particular interest in the possibility that interactions might cause delocalization of an Anderson insulator into a metallic state, and the disrupting effects of randomness on magnetic order and the Mott phase. In this work, we extend this physics to explore electron-phonon interactions and show, via exact quantum Monte Carlo simulations, that the suppression of the charge density wave correlations in the half-filled Holstein model by disorder can stabilize a superconducting phase. Our simulations thus capture qualitatively the suppression of charge ordered phases and emergent superconductivity recently seen experimentally.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Quantification of CO 2 Mineralization at the Wallula Basalt Pilot Project
In 2013, the Pacific Northwest National Laboratory led a geologic carbon sequestration field demonstration where ~1000 tonnes of CO 2 was injected into several deep Columbia River Basalt zones near Wallula, Washington. Rock core samples extracted from the injection zone two years after CO 2 injection revealed nascent carbonate mineralization that was qualitatively consistent with expectations from laboratory experiments and reactive transport modeling. In this study, we report on a new detailed analysis of the 2012 pre-injection and 2015 post-injection hydrologic tests that capitalizes on the difference in fluid properties between scCO 2 and water to assess changes in near-field, wellbore, and reservoir conditions that are apparent approximately two years following the end of injection. This comparative hydrologic test analysis method provides a new way to quantify the amount of injected CO 2 that was mineralized in the field test. Modeling results indicate that approximately 60% of the injected CO 2 was sequestered via mineralization within two years, with the resulting carbonates occupying ~4% of the available reservoir pore space. The method presented here provides a new monitoring tool to assess the fate of CO 2 injected into chemically reactive basalt formations but could also be adapted for long-term monitoring and verification within more traditional subsurface carbon storage reservoirs.
54 ENVIRONMENTAL SCIENCES↗
Intrinsic nonlocality of spin- and polarization-resolved probabilities in strong-field quantum electrodynamics
Spin and polarization are central to precision tests of fundamental physics and for interpreting radiation from astrophysical sources and ultraintense laser-matter experiments. Here, focusing on the fundamental process of nonlinear Compton scattering, we demonstrate that a key assumption underlying current strong-field quantum electrodynamics models, i.e., that emission can be treated as an instantaneous random event sampled from a local differential rate, is inconsistent once emission angles, electron spin, and/or photon polarization are resolved. Namely, even in strictly constant and uniform fields , the resulting fully differential distribution is sign indefinite, yielding negative inferred probabilities. The physical reason is that the photon emission probability builds up over a finite length of the electron trajectory, the formation region, during which the electron direction changes by roughly the same small angle that defines the radiation cone. Therefore, we put forward a new method where we integrate over this formation region analytically to obtain a physically consistent electron spin and photon polarization model. We show that the implementation of our model is compatible with existing Monte Carlo and particle-in-cell workflows. Simulations of a GeV-class electron-laser collision accessible at current petawatt facilities and of emission in a pulsarlike magnetic field are shown to reveal spin and polarization patterns that differ even qualitatively from state-of-the-art local models. In particular, our new model predicts substantial angle-dependent circular photon polarization where the well-known collinear-emission approach yields none, and a pronounced helicity bias in the recoiling electrons absent from current predictions. These findings have direct implications for upcoming strong-field QED experiments and for interpreting polarized radiation from extreme astrophysical environments.
astrophysical electromagnetic fields↗
Late-time dark matter oscillations and the core-cusp problem
The core-cusp problem persists as an unresolved tension between the pre- dictions of ΛCDM cosmology and observations of dark matter (DM) profiles in dwarf spheroidal and other galaxies. We present a novel scenario for converting cusps into cores through reactivation of DM annihilation in galaxies at late times. This can happen in asymmetric DM models when there is a very small DM-number violating mass term that causes oscillations between DM and its antiparticle. Using analytic methods as well as gravitational N-body simulations, we show that this mechanism can robustly eliminate cusps from galactic DM profiles for light fermionic DM of mass $m_χ$ ~ (0.1 – 1) GeV and a lighter mediator into which the DM can annihilate. We identify regions of parameter space where annihilation of DM particles is more efficient than elastic scattering at reducing the inner density of the DM profile. Dark matter annihilation is therefore a qualitatively distinct alternative to the mechanism of elastic self-interacting dark matter for addressing the cusp-core problem.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Throughput Measurements and Capacity Estimates for Quantum Connections
The throughput of conventional and quantum network connections is an important performance metric, which is typically specified by bits per second (bps) and entangled quntum bits per second (ebps), respectively. It is measured over practical quantum network connections using specialized methods, and estimated using analytical bounds for which extensive theory has been developed. For practical connections, however, these two quantities have often been hard to correlate due to the lack of measurements and estimates derived under well-characterized common conditions. They both differ significantly from the conventional network throughput of TCP which employs buffers and loss recovery mechanisms. We describe a conventional-quantum testbed that enables the comparison of these two quantities both qualitatively and quantitatively. The bps and ebps throughput is measured over fiber connections of lengths over 75 kilometers, which show that the former decreases significantly slower with distance than the latter and in a qualitatively different way. The analytic capacity estimates of ebps are derived using approximations based on light intensity measurements, and they decrease more rapidly with distance than the measured ebps throughput. These results provide qualitative insights into the conventional transport mechanisms based on buffers, and the conditions used in deriving the analytical ebps capacity estimates.
Rao, Nageswara↗