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At least 487 records · Page 27

Materials Data on Ni3(PbS)2 by Materials Project

Ni3Pb2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four equivalent Pb and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (2.91 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.16 Å. Pb is bonded in a 7-coordinate geometry to six equivalent Ni and one S atom. The Pb–S bond length is 3.17 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗

Materials Data on GaAgO2 by Materials Project

AgGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Ag1+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa3Ag tetrahedra.

36 MATERIALS SCIENCE↗

Project Management Using Modern Guidance, Navigation and Control Theory

The idea of control theory and its application to project management is not new, however literature on the topic and real-world applications is not as readily available and comprehensive in how all the principals of Guidance, Navigation and Control (GN&C) apply. This paper will address how the fundamental principals of modern GN&C Theory have been applied to NASA's Constellation Space Suit project and the results in the ability to manage the project within cost, schedule and budget. A s with physical systems, projects can be modeled and managed with the same guiding principles of GN&C as if it were a complex vehicle, system or software with time-varying processes, at times non-linear responses, multiple data inputs of varying accuracy and a range of operating points. With such systems the classic approach could be applied to small and well-defined projects; however with larger, multi-year projects involving multiple organizational structures, external influences and a multitude of diverse resources, then modern control theory is required to model and control the project. The fundamental principals of G N&C stated that a system is comprised of these basic core concepts: State, Behavior, Control system, Navigation system, Guidance and Planning Logic, Feedback systems. The state of a system is a definition of the aspects of the dynamics of the system that can change, such as position, velocity, acceleration, coordinate-based attitude, temperature, etc. The behavior of the system is more of what changes are possible rather than what can change, which is captured in the state of the system. The behavior of a system is captured in the system modeling and if properly done, will aid in accurate system performance prediction in the future. The Control system understands the state and behavior of the system and feedback systems to adjust the control inputs into the system. The Navigation system takes the multiple data inputs and based upon a priori knowledge of the input, will develop a statistical-based weighting of the input to determine where the system currently is located. Guidance and Planning logic of the system with the understanding of where it is (provided by the navigation system) will in turn determine where it needs to be and how to get there. Lastly, the system Feedback system is the right arm of the control system to allow it to affect change in the overall system and therefore it is critical to not only correctly identify the system feedback inputs but also the system response to the feedback inputs. And with any systems project it is critical that the objective of the system be clearly defined for not only planning but to be used to measure performance and to aid in the guidance of the system or project.

Hill, Terry↗

Space Radiation Cancer Risks and Uncertainties for Mars Missions

Projecting cancer risks from exposure to space radiation is highly uncertain because of the absence of data for humans and because of the limited radiobiology data available for estimating late effects from the high-energy and charge (HZE) ions present in the galactic cosmic rays (GCR). Cancer risk projections involve many biological and physical factors, each of which has a differential range of uncertainty due to the lack of data and knowledge. We discuss an uncertainty assessment within the linear-additivity model using the approach of Monte Carlo sampling from subjective error distributions that represent the lack of knowledge in each factor to quantify the overall uncertainty in risk projections. Calculations are performed using the space radiation environment and transport codes for several Mars mission scenarios. This approach leads to estimates of the uncertainties in cancer risk projections of 400-600% for a Mars mission. The uncertainties in the quality factors are dominant. Using safety standards developed for low-Earth orbit, long-term space missions (>90 days) outside the Earth's magnetic field are currently unacceptable if the confidence levels in risk projections are considered. Because GCR exposures involve multiple particle or delta-ray tracks per cellular array, our results suggest that the shape of the dose response at low dose rates may be an additional uncertainty for estimating space radiation risks.

NASA Discipline Radiation Health↗

Constraining Arctic Climate Projections of Wintertime Warming With Surface Turbulent Flux Observations and Representation of Surface-Atmosphere Coupling

The drivers of rapid Arctic climate change—record sea ice loss, warming SSTs, and a lengthening of the sea ice melt season—compel us to understand how this complex system operates and use this knowledge to enhance Arctic predictability. Changing energy flows sparked by sea ice decline, spotlight atmosphere-surface coupling processes as central to Arctic system function and its climate change response. Despite this, the representation of surface turbulent flux parameterizations in models has not kept pace with our understanding. The large uncertainty in Arctic climate change projections, the central role of atmosphere-surface coupling, and the large discrepancy in model representation of surface turbulent fluxes indicates that these processes may serve as useful observational constraints on projected Arctic climate change. This possibility requires an evaluation of surface turbulent fluxes and their sensitivity to controlling factors (surface-air temperature and moisture differences, sea ice, and winds) within contemporary climate models (here Coupled Model Intercomparison Project 6). The influence of individual controlling factors and their interactions is diagnosed using a multi-linear regression approach. This evaluation is done for four sea ice loss regimes, determined from observational sea ice loss trends, to control for the confounding effects of natural variability between models and observations. The comparisons between satellite- and model-derived surface turbulent fluxes illustrate that while models capture the general sensitivity of surface turbulent fluxes to declining sea ice and to surface-air gradients of temperature and moisture, substantial mean state biases exist. Specifically, the central Arctic is too weak of a heat sink to the winter atmosphere compared to observations, with implications to the simulated atmospheric circulation variability and thermodynamic profiles. Models were found to be about 50% more efficient at turning an air-sea temperature gradient anomaly into a sensible heat flux anomaly relative to observations. Further, the influence of sea ice concentration on the sensible heat flux is underestimated in models compared to observations. The opposite is found for the latent heat flux variability in models; where the latent heat flux is too sensitive to a sea ice concentration anomaly. Lastly, the results suggest that present-day trends in sea ice retreat regions may serve as suitable observational constraints of projected Arctic warming.

turbulent fluxes↗

Kinematics reconstruction in solenoidal spectrometers operated in active target mode

Here, we discuss the reconstruction of low-energy nuclear reaction kinematics from charged-particle tracks in solenoidal spectrometers working in Active Target Time Projection Chamber mode. In this operation mode, reaction products are tracked within the active gas medium of the Active Target with a three dimensional space point cloud. We have inferred the reaction kinematics from the point cloud using an algorithm based on a linear quadratic estimator (Kalman filter). The performance of this algorithm has been evaluated using experimental data from nuclear reactions measured with the Active Target Time Projection Chamber (AT-TPC) detector.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Space Radiation Cancer Risk Projections and Uncertainties - 2010

Uncertainties in estimating health risks from galactic cosmic rays greatly limit space mission lengths and potential risk mitigation evaluations. NASA limits astronaut exposures to a 3% risk of exposure-induced death and protects against uncertainties using an assessment of 95% confidence intervals in the projection model. Revisions to this model for lifetime cancer risks from space radiation and new estimates of model uncertainties are described here. We review models of space environments and transport code predictions of organ exposures, and characterize uncertainties in these descriptions. We summarize recent analysis of low linear energy transfer radio-epidemiology data, including revision to Japanese A-bomb survivor dosimetry, longer follow-up of exposed cohorts, and reassessments of dose and dose-rate reduction effectiveness factors. We compare these projections and uncertainties with earlier estimates. Current understanding of radiation quality effects and recent data on factors of relative biological effectiveness and particle track structure are reviewed. Recent radiobiology experiment results provide new information on solid cancer and leukemia risks from heavy ions. We also consider deviations from the paradigm of linearity at low doses of heavy ions motivated by non-targeted effects models. New findings and knowledge are used to revise the NASA risk projection model for space radiation cancer risks.

Cucinotta, Francis A.↗

Principal Component Analysis of Up-The-Ramp Sampled Infrared Array Data

We describe the results of principal component analysis (PCA) of up-the-ramp sampled infrared (IR) array data from the Hubble Space Telescope wide field camera 3 (WFC3 IR), James Webb Space Telescope NIRSpec, and prototype Wide Field Infrared Survey Telescope’s wide field instrument detectors. These systems use, respectively, Teledyne H1R, H2RG, and H4RG-10 near-IR detector arrays with a variety of IR array controllers. The PCA shows that the Legendre polynomials approximate the principal components of these systems (i.e., they roughly diagonalize the covariance matrix). In contrast to the monomial basis that is widely used for polynomial fitting and linearization today, the Legendre polynomials are an orthonormal basis. They provide a quantifiable, compact, and (nearly) linearly uncorrelated representation of the information content of the data. By fitting a few Legendre polynomials, nearly all of the meaningful information in representative WFC3 astronomical datacubes can be condensed from 15 up-the-ramp samples down to 6 compressible Legendre coefficients per pixel. The higher order coefficients contain time domain information that is lost when one projects up-the-ramp sampled datacubes onto two-dimensional images by fitting a straight line, even if the data are linearized before fitting the line. Going forward, we believe that this time domain information is potentially important for disentangling the various nonlinearities that can affect IR array observations, i.e., inherent pixel nonlinearity, persistence, burn in, brighter-fatter effect, (potentially) nonlinear interpixel capacitance, and perhaps others.

Rauscher, Bernard J.↗

Observation of Weyl fermions in a magnetic non-centrosymmetric crystal

The absence of inversion symmetry in non-centrosymmetric materials has a fundamental role in the emergence of a vast number of fascinating phenomena, like ferroelectricity, second harmonic generation, and Weyl fermions. The removal of time-reversal symmetry in such systems further extends the variety of observable magneto-electric and topological effects. Here we report the striking topological properties in the non-centrosymmetric spin-orbit magnet PrAlGe by combining spectroscopy and transport measurements. By photoemission spectroscopy below the Curie temperature, we observe topological Fermi arcs that correspond to projected topological charges of ±1 in the surface Brillouin zone. In the bulk, we observe the linear energy-dispersion of the Weyl fermions. We further observe a large anomalous Hall response in our magneto-transport measurements, which is understood to arise from diverging bulk Berry curvature fields associated with the Weyl band structure. These results establish a novel Weyl semimetal phase in magnetic non-centrosymmetric PrAlGe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Δ$\textit{K}=0 \textit{M}1$ Excitation Strength of the Well-Deformed Nucleus 164 Dy from $\textit{K}$ Mixing

We report the size of a Δ$\textit{K}=0 \textit{M}1$ excitation strength has been determined for the first time in a predominantly axially deformed even-even nucleus. It has been obtained from the observation of a rare $\textit{K}$-mixing situation between two close-lying $J^π = 1^+$ states of the nucleus 164 Dy with components characterized by intrinsic projection quantum numbers $\textit{K}$ = 0 and $\textit{K}$ = 1. Nuclear resonance fluorescence induced by quasimonochromatic linearly polarized γ-ray beams provided evidence for $\textit{K}$ mixing of the 1 + states at 3159.1(3) and 3173.6(3) keV in excitation energy from their γ-decay branching ratios into the ground-state band. The Δ$\textit{K}$ = 0 transition strength of $B(M1; 0^+_1 → 1^+_{K=0}) = 0.008(1)μ^2_N$ was inferred from a mixing analysis of their $\textit{M}$1 transition rates into the ground-state band. It is in agreement with predictions from the quasiparticle phonon nuclear model. This determination represents first experimental information on the $\textit{M}$1 excitation strength of a nuclear quantum state with a negative $\mathcal{R}$-symmetry quantum number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Mapping nanocrystal orientations via scanning Laue diffraction microscopy for multi-peak Bragg coherent diffraction imaging

The recent commissioning of a movable monochromator at the 34-ID-C endstation of the Advanced Photon Source has vastly simplified the collection of Bragg coherent diffraction imaging (BCDI) data from multiple Bragg peaks of sub-micrometre scale samples. Laue patterns arising from the scattering of a polychromatic beam by arbitrarily oriented nanocrystals permit their crystal orientations to be computed, which are then used for locating and collecting several non-co-linear Bragg reflections. The volumetric six-component strain tensor is then constructed by combining the projected displacement fields that are imaged using each of the measured reflections via iterative phase retrieval algorithms. Complications arise when the sample is heterogeneous in composition and/or when multiple grains of a given lattice structure are simultaneously illuminated by the polychromatic beam. Here, a workflow is established for orienting and mapping nanocrystals on a substrate of a different material using scanning Laue diffraction microscopy. The capabilities of the developed algorithms and procedures with both synthetic and experimental data are demonstrated. The robustness is verified by comparing experimental texture maps obtained with Laue diffraction microscopy at the beamline with maps obtained from electron back-scattering diffraction measurements on the same patch of gold nanocrystals. Such tools provide reliable indexing for both isolated and densely distributed nanocrystals, which are challenging to image in three dimensions with other techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Efficient Image Reconstruction Method for a Millimeter-wave Shoe Scanner

The Pacific Northwest National Laboratory (PNNL) has recently developed an active 3D microwave/millimeter-wave shoe scanner. This system is designed to detect threats concealed within the soles of common footwear. The system operates over the 10-40 GHz frequency range for excellent penetration of common materials. The system presents several challenges for efficient image reconstruction, including the thick dielectric window, multi-row linear arrays, and focusing close to the antenna elements. In this paper, an efficient back-projection reconstruction algorithm is presented that overcomes these challenges. Experimental imaging results are shown that demonstrate high-resolution imaging performance for this new scanner.

Sheen, David M.↗

Convergence of Weak-SINDy Surrogate Models

In this paper, we give an in-depth error analysis for surrogate models generated by a variant of the Sparse Identification of Nonlinear Dynamics (SINDy) method. We start with an overview of a variety of nonlinear system identification techniques, namely SINDy, weak-SINDy, and the occupation kernel method. Under the assumption that the dynamics are a finite linear combination of a set of basis functions, these methods establish a linear system to recover coefficients. We illuminate the structural similarities between these techniques and establish a projection property for the weak-SINDy technique. Following the overview, we analyze the error of surrogate models generated by a simplified version of weak-SINDy. In particular, under the assumption of boundedness of a composition operator given by the solution, we show that (i) the surrogate dynamics converges towards the true dynamics and (ii) the solution of the surrogate model is reasonably close to the true solution. Finally, as an application, we discuss the use of a combination of weak-SINDy surrogate modeling and proper orthogonal decomposition (POD) to build a surrogate model for partial differential equations (PDEs).

97 MATHEMATICS AND COMPUTING↗

Electronic and Geometric effects on Photochemistry of Molecules in Well-Defined Environments

Assemblies of molecular switches at surfaces are of great interest for applications in solar energy conversion, optoelectronic and optomechanical devices. Experimental studies have demonstrated that it is possible to optically probe photoactive molecules in well-defined nanoscale environments. To understand these systems, we have developed a polarizable frozen-density embedding (FDEpol) to model the optical properties of molecules adsorbed on metal clusters. We have demonstrated that the FDEpol method can describe the ground state and linear response properties of strongly coupled systems with results that are in good agreement with exact projection based embedding method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FY2022 Q4: Demonstrate multi-turbine simulation with hybrid-structured/unstructured-moving-grid software stack running primarily on GPUs and propose improvements for successful KPP-2 [Poster]

Milestone accomplishments staged the ExaWind team for successful completion of KPP-2 challenge problem in FY23, which requires the simulation on Frontier of at least four MW-scale turbines in an atmospheric boundary layer with at least 20B gridpoints. The ExaWind project and software stack is many faceted, with team members working on multiple areas, including linear-system solvers (Trilinos, hypre, AMReX), overset meshes, turbulence modeling, and in situ visualization, all with an aim for high fidelity predictions and performance portability. This milestone marks significant improvements on many fronts and provides the team with a pathway to exascale wind farm simulations in FY23.

17 WIND ENERGY↗

Magnetoelectronic phenomena due to quantum magnetization fluctuations

The goal of the project was to identify techniques to study magnetoelectronic phenomena such as spin transfer (ST) that stem from the quantum-mechanical nature of magnetization, and utilize them to characterize these quantum phenomena. The first such technique, electronic measurements based on the dependence of resistance on the population of spin-wave quanta (magnons) in a magnetic nanostructure, was shown by detailed measurements to be significantly influenced by the current-driven generation of a highly nonequilibrium phonon distribution by electrical current. This previously unrecognized phenomenon adds to the understanding of current-induced heating phenomena, qualitatively changes the methodology of analysis of current-induced heating common in scientific studies and engineering of current-carrying nanostructures. It benefits the public by providing a new direction for mitigation of Joule heating effects in electronic devices. The project also included quantum simulations of current-induced effects in magnetic nanostructures, which revealed that linear momentum and energy conservation are important for ST. Only angular momentum conservation was previously believed to be important. This finding is important for the fundamental understanding of ST, and for the design of efficient magnetoelectronic devices taking advantage of these conservation laws. Simulations also showed that non-classical ST is dominant in antiferromagnets, which will transform the understanding of ST in these systems. Finally, experimental studies of spin-transfer in ultrathin transition metal films revealed very large non-classical effects which were traced to the quantum origins of magnetism associated in the studied systems with the formation of an orbital liquid state. These findings i) transform the understanding of "conventional" transition-metal magnetism, ii) open a new field of studies in magnetism and a new method for the electronic control of magnetic properties and magnetism itself, and iii) provide a new approach to the development of efficient magnetoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

MULTI-LEADER: MULTI-source LEarning-Accelerated Design of high-Efficiency multi-stage compRessor (Final Technical Report)

The objective of MULTI-LEADER is to cut design costs by 80% while generating more energy-efficient designs of multi-stage compressors by developing and implementing novel machine learning (ML) techniques, which enable faster and fewer design iterations, improved solver performance, and concurrent multi-disciplinary design. Current industrial practices for the design of multi-stage compressors involve simulation-based design optimization with successive levels of model fidelity, iteratively evaluated between distinct disciplines, one stage at a time to tackle the high dimensional design variations. This project addresses these key design challenges: (1) concurrent optimization of multiple stages under many non-linear constraints; (2) multitude of evaluation of high-fidelity and expensive solvers and their gradients during optimization convergence in high-dimensional design; (3) multi-disciplinary design to maximize aerodynamic performance while guaranteeing structural integrity and additive manufacturability; (4) utilization of multiple fidelity of solvers with disparate parameterization and modeling assumptions. MULTI-LEADER achieved more than 5x speed up in detailed design of more energy-efficient compressors via these machine learning (ML) innovations: (i) rapid design surrogates by multi-source learning from diverse fidelities across multiple disciplines, (ii) physics-constrained data-augmented modeling for improved empiricism, (iii) generative manifold embedding for high dimensional concurrent design without gradient information; (iv) budget-constrained fidelity-adaptive sampling towards fewer design iterations.

33 ADVANCED PROPULSION SYSTEMS↗

Consideration of REBCO Rapid-Cycling Diple Magnet for Staged Muon Acceleration

A possible application of the HTS (ReBCO) rapid-cycling dipole magnet [1] in the first stages of muon acceleration consisting of Recirculating Linear Accelerator (RLA) and followed-up first Rapid Cycling Synchrotron (RCS-1) is presented. The projected ReBCO magnet hysteresis loss is discussed in terms of the liquid helium coolant choice and the option with the striated ReBCO conductor for the further significant reduction of the hysteresis power loss.

Piekarz, Henryk [Fermilab] (ORCID:0000000194225662↗