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DOE OSTI2021

Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction

Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically exacerbated when imaging larger molecules or for dynamic systems with little a priori knowledge. Here, we employ laser-induced electron diffraction (LIED) which is a powerful means to determine the precise atomic configuration of an isolated gas-phase molecule with picometre spatial and attosecond temporal precision. We introduce a simple molecular retrieval method, which is based only on the identification of critical points in the oscillating molecular interference scattering signal that is extracted directly from the laboratory-frame photoelectron spectrum. The method is compared with a Fourier-based retrieval method, and we show that both methods correctly retrieve the asymmetrically stretched and bent field-dressed configuration of the asymmetric top molecule carbonyl sulfide (OCS), which is confirmed by our quantum-classical calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1996

Simulation of Spiral Slot Antennas on Composite Platforms

The project goals, plan and accomplishments up to this point are summarized in the viewgraphs. Among the various accomplishments, the most important have been: the development of the prismatic finite element code for doubly curved platforms and its validation with many different antenna configurations; the design and fabrication of a new slot spiral antennas suitable for automobile cellular, GPS and PCs communications; the investigation and development of various mesh truncation schemes, including the perfectly matched absorber and various fast integral equation methods; and the introduction of a frequency domain extrapolation technique (AWE) for predicting broadband responses using only a few samples of the response. This report contains several individual reports most of which have been submitted for publication to referred journals. For a report on the frequency extrapolation technique, the reader is referred to the UM Radiation Laboratory report A total of 14 papers have been published or accepted for publication with the full or partial support of this grant. Several more papers are in preparation.

Volakis, John L.↗

NASA NTRS2019

Comparison of Electrical Output Format Options for the Analysis of Strain-Gage Balance Calibration Data

Fundamental characteristics of three gage output formats are discussed that may be used to both interpret and analyze wind tunnel strain-gage balance data. The first output format uses raw outputs, i.e., absolute voltage measurements, for the analysis. This choice requires an intercept term in the regression model of the outputs if the Iterative Method is chosen for the load prediction. Raw outputs can be used for the analysis of all known output characteristics as long as the Iterative Method is applied. However, raw outputs cannot be used to analyze data of a balance with bi-directional outputs if the Non-Iterative Method is chosen for the analysis. The second output format, i.e., difference type 1, uses the difference between raw outputs and the natural zeros of the balance gages for the analysis. In this case, the use of the intercept term becomes optional. Analysis results for difference type 1 will exactly match analysis results obtained by using raw outputs as long as identical math models are used for the regression analysis. In addition, difference type 1 may be used to analyze data of a balance with bi directional outputs if an analyst prefers to process data using the Non-Iterative Method. The third output format, i.e., difference type 2, uses the difference between raw outputs and the outputs of the zero load point of a load series for the data analysis. The application of this format is only recommended if the maximum magnitude of all tare loads of a given balance calibration data set is less than two percent of capacity. Data from the calibration of a force balance is used to illustrate the application of the three gage output formats.

Wind Tunnel Strain-Gage Balance↗

DOE OSTI2021

Photometric redshifts for the S-PLUS Survey: Is machine learning up to the task?

The Southern Photometric Local Universe Survey (S-PLUS) is a novel project that aims to map the Southern Hemisphere using a twelve filter system, comprising five broad-band SDSS-like filters and seven narrow-band filters optimized for important stellar features in the local universe. In this paper we use the photometry and morphological information from the first S-PLUS data release (S-PLUS DR1) cross-matched to unWISE data and spectroscopic redshifts from Sloan Digital Sky Survey DR15. We explore three different machine learning methods (Gaussian Processes with GPz and two Deep Learning models made with TensorFlow) and compare them with the currently used template-fitting method in the S-PLUS DR1 to address whether machine learning methods can take advantage of the twelve filter system for photometric redshift prediction. Using tests for accuracy for both single-point estimates such as the calculation of the scatter, bias, and outlier fraction, and probability distribution functions (PDFs) such as the Probability Integral Transform (PIT), the Continuous Ranked Probability Score (CRPS) and the Odds distribution, we conclude that a deep-learning method using a combination of a Bayesian Neural Network and a Mixture Density Network offers the most accurate photometric redshifts for the current test sample. In conclusion, it achieves single-point photometric redshifts with scatter (σ NMAD ) of 0.023, normalized bias of -0.001, and outlier fraction of 0.64% for galaxies with r_auto magnitudes between 16 and 21.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1986

Approximating linearizations for nonlinear systems

The following problem is examined: given a nonlinear control system dot-x(t) = f(x(t)) + the sum to m terms(i=1) u sub i (t)g sub i (x(t)) on R(n) and a point x(0) in R(n), approximate the system near x(0) by a linear system. One approach is to use the usual Taylor series linearization. However, the controllability properties of both the nonlinear and linear systems depend on certain Lie brackets of the vector field under consideration. This suggests that a linear approximation based on Lie bracket matching should be constructed at x(0). In general, the linearizations based on the Taylor method and the Lie bracket approach are different. However, under certain mild assumptions, it is shown that there is a coordinate system for R(n) near x(0) in which these two types of linearizations agree. The importance of this agreement is indicated by examining the time responses of the nonlinear system and its linear approximation and comparing the lower order kernels in Volterra expansions of each.

Hunt, L. R.↗

NASA NTRS1986

Approximating linearizations for nonlinear systems

The following problem is examined: given a nonlinear control system dot-x(t) = f(x/t/) + the sum to m terms (i = 1) u sub i (t)g sub i (x/t/) on R(n) and a point x(0) in R(n), approximate the system near x(0) by a linear system. One approach is to use the usual Taylor series linearization. However, the controllability properties of both the nonlinear and linear systems depend on certain Lie brackets of the vector field under consideration. This suggests that a linear approximation based on Lie bracket matching should be constructed at x(0). In general, the linearizations based on the Taylor method and the Lie bracket approach are different. However, under certain mild assumptions, it is shown that there is a coordinate system for R(n) near x(0) in which these two types of linearizations agree. The importance of this agreement is indicated by examining the time responses of the nonlinear system and its linear approximation and comparing the lower order kernels in Volterra expansions of each.

Hunt, L. R.↗

NASA NTRS2003

First Year Wilkinson Microwave Anisotropy Probe (WMAP) Observations: Foreground Emission

The WMAP mission has mapped the full sky to determine the geometry, content, and evolution of the universe. Full sky maps are made in five microwave frequency bands to separate the temperature anisotropy of the cosmic microwave background (CMB) from foreground emission, including diffuse Galactic emission and Galactic and extragalactic point sources. We define masks that excise regions of high foreground emission, so CMB analyses can became out with minimal foreground contamination. We also present maps and spectra of the individual emission components, leading to an improved understanding of Galactic astrophysical processes. The effectiveness of template fits to remove foreground emission from the WMAP data is also examined. These efforts result in a CMB map with minimal contamination and a demonstration that the WMAP CMB power spectrum is insensitive to residual foreground emission. We use a Maximum Entropy Method to construct a model of the Galactic emission components. The observed total Galactic emission matches the model to less than 1% and the individual model components are accurate to a few percent. We find that the Milky Way resembles other normal spiral galaxies between 408 MHz and 23 GHz, with a synchrotron spectral index that is flattest (beta(sub s) approx. -2.5) near star-forming regions, especially in the plane, and steepest (beta(sub s) approx. -3) in the halo. This is consistent with a picture of relativistic cosmic ray electron generation in star-forming regions and diffusion and convection within the plane. The significant synchrotron index steepening out of the plane suggests a diffusion process in which the halo electrons are trapped in the Galactic potential long enough to suffer synchrotron and inverse Compton energy losses and hence a spectral steepening. The synchrotron index is steeper in the WMAP bands than in lower frequency radio surveys, with a spectral break near 20 GHz to beta(sub s) less than -3. The modeled thermal dust spectral index is also steep in the WMAP bands, with beta(sub d) approx. = 2.2. Our model is driven to these conclusions by the low level of total foreground contamination at approx. 60 GHz. Microwave and Ha measurements of the ionized gas agree well with one another at about the expected levels. Spinning dust emission is limited to less than 5% of the Ka-band foreground emission. A catalog of 208 point sources is presented. The reliability of the catalog is 98%, i.e., we expect five of the 208 sources to be statistically spurious. The mean spectral index of the point sources is alpha approx. 0(beta approx. -2). Derived source counts suggest a contribution to the anisotropy power from unresolved sources of (15.0 +/- 1.4) x 10(exp -3)micro sq K sr at Q-band and negligible levels at V-band and W-band. The Sunyaev-Zeldovich effect is shown to be a negligible "contamination" to the maps.

Bennett, C. L.↗

NASA NTRS1991

Autonomous proximity operations using machine vision for trajectory control and pose estimation

A machine vision algorithm was developed which permits guidance control to be maintained during autonomous proximity operations. At present this algorithm exists as a simulation, running upon an 80386 based personal computer, using a ModelMATE CAD package to render the target vehicle. However, the algorithm is sufficiently simple, so that following off-line training on a known target vehicle, it should run in real time with existing vision hardware. The basis of the algorithm is a sequence of single camera images of the target vehicle, upon which radial transforms were performed. Selected points of the resulting radial signatures are fed through a decision tree, to determine whether the signature matches that of the known reference signatures for a particular view of the target. Based upon recognized scenes, the position of the maneuvering vehicle with respect to the target vehicles can be calculated, and adjustments made in the former's trajectory. In addition, the pose and spin rates of the target satellite can be estimated using this method.

Cleghorn, Timothy F.↗

DOE OSTI2026

Moments of parton distribution functions of the pion from lattice QCD using gradient flow

We present a nonperturbative determination of the pion valence parton distribution function (PDF) moment ratios ⟨𝑥 𝑛−1 ⟩/⟨𝑥⟩ up to 𝑛 = 6, using the gradient flow in lattice quantum chromodynamics (QCD). As a testing ground, we employ SU(3) isosymmetric gauge configurations generated by the OpenLat initiative with a pseudoscalar mass of 𝑚 𝜋 ≃ 411 MeV. Our analysis uses four lattice spacings and a nonperturbatively improved action, enabling full control over the continuum extrapolation, and the limit of vanishing flow time, 𝑡 →0. The flowed ratios exhibit O(𝑎 2 ) scaling across the ensembles, and the continuum-extrapolated results, matched to the $\overline{MS}$ scheme at 𝜇 = 2 GeV using next-to-next-to-leading order matching coefficients, show only mild residual flow-time dependence. The resulting ratios, computed with a relatively small number of configurations, are consistent with phenomenological expectations for the pion’s valence distribution, with statistical uncertainties that are competitive with modern global fits. These findings demonstrate that the gradient flow provides an efficient and systematically improvable method to access partonic quantities from first principles. Future extensions of this work will target lighter pion masses toward the physical point, and applications to nucleon structure such as the proton PDFs and the gluon and sea-quark distributions.

lattice QCD↗

NASA NTRS2012

Free-Mass and Interface Configurations of Hammering Mechanisms

A series of free-mass designs for the ultrasonic/ sonic driller/corer (USDC) has been developed to maximize the transfer of energy from the piezoelectric transducer through the horn to the bit, as well as to minimize potential jamming. A systematic development was made producing novel designs of free-mass configurations where the impact force is spread across a minimal area maximizing the impact on the bit. The designed free masses were made to operate at high temperatures (500 C) as on Venus, and they can be made to operate at extremely low temperature, too. In normal operation, the free mass bounces between the horn and the bit, impacting both repeatedly. The impact stress profile, maximum stress, contact time duration, and the required yielding stress for the materials of the free mass, bit, and horn are all affected by the contact area. A larger contact area results in lower stress in the contact region, and avoids yielding of the materials. However, before the excitation voltage is applied to the transducer, the horn, free mass, and the bit are pressed together. Larger contact area results in a stronger coupling of the bit to the horn transducer, which greatly changes the vibration characteristics of the transducer, and makes the USDC difficult to start. To obtain optimum performance, a catalog of free-mass designs is required, allowing maximum flexibility during trade-off for these conflicting contact area requirements. For this purpose, seven different designs were conceived: point contacts, circular contacts, point/circular contacts, line contacts, ring contacts, line/ring contacts, and dashed line contacts. Besides point/circular and line/ring contacts, the free mass can be designed as any of the above shapes. Depending on the ratio of the diameter to the height, and the free-mass retention method used (the cup or rod), the free mass can be configured with one or more sliding surfaces on the outside or inside diameter surface or both. Matching horn tips and free mass may also offer some utility in maximizing the stress pulse.

Bao, Xiaoqi↗

NASA NTRS1977

Transonic wind-tunnel wall interference

A method for analyzing wall interference is described which avoids the assumption of linear superposition of perturbations in extracting the wall induced velocity field. Measurements of pressure distribution on or near the tunnel walls during the actual wind tunnel test, are imposed as boundary values to be matched. Instead of applying wall interference corrections to the wind tunnel data, some property of the wall is adjusted until a calculated interference free criterion is satisfied for each tunnel data point. The mode of operation for the National Transonic Facility, envisioned as a correctable interference transonic tunnel, combines the capability for accurate assessment of wall interference with a limited capability for wall control.

Kemp, W. B., Jr.↗

DOE OSTI2022

OPALCO - Decatur Island Solar and Energy Storage Project: An Assessment of Battery Technical Performance

Orcas Power & Light Cooperative (OPALCO) is a member-owned, nonprofit cooperative utility that provides energy services to approximately 11,200 customers across 20 islands in San Juan County, Washington. OPALCO’s mostly hydroelectric power is generated by Bonneville Power Administration and delivered to the islands by submarine cables. In 2016, as part of the second round of funding from the Washington state Clean Energy Fund, OPALCO received a $1 million matching grant to support a project that deployed a 504-kW LG community photovoltaic (PV) system in combination with a 1 MW/2 MWh lithium-iron-phosphate battery energy storage system (BESS) on Decatur Island, Washington. The Decatur Island Substation is essential to ensuring reliable energy for the residents of the San Juan Islands as it is the point of interconnection with the mainland transmission system. The BESS, in combination with the community solar array, will deliver an innovative method to both defer the costly upgrade of the transmission system and allow for other high-value applications intended to benefit the utility and its customers. In 2018, Pacific Northwest National Laboratory (PNNL) completed a preliminary economic assessment for several identified use cases in collaboration with OPALCO. Between August 2021 and May 2022, extensive testing was conducted, and the results were used to assess the technical performance of the BESS subjected to actual field operations. Both reference performance and use case tests were performed: (a) Reference performance tests assess the general technical capabilities of the BESS, such as energy capacity, round-trip efficiency (RTE), ramp rate, and signal tracking capability. These are the first tests performed (baseline) and are repeated after use case tests (post cycle). A standardized U.S. Department of Energy (DOE) energy storage performance protocol was used to characterize the BESS, including representative duty cycle profiles, test procedure guidance, and calculation guidance for determining key characteristics. (b) Use case tests examine the performance of the BESS for specific use cases using duty cycles developed by PNNL in collaboration with OPALCO. Four use cases were selected for testing: 1) demand charge reduction, 2) load shaping, 3) outage mitigation, and 4) transmission deferral. The use case duty cycles were developed based on utility and site-specific characteristics in addition to the technical characteristics and physical capabilities of the BESS. Use case tests were performed between the baseline and post cycle tests. This report describes the BESS and its components, presents testing and performance analysis results, and shares key insights and lessons learned from this project. Outcomes of the tests and analyses will help OPALCO understand the performance of the Decatur Island BESS in its current state and design appropriate operational strategies for this and other BESSs over the long term.

14 SOLAR ENERGY↗

NASA NTRS1999

Stereo Imaging Velocimetry

A system and a method for measuring three-dimensional velocities at a plurality of points in a fluid employing at least two cameras positioned approximately perpendicular to one another. The cameras are calibrated to accurately represent image coordinates in world coordinate system. The two-dimensional views of the cameras are recorded for image processing and centroid coordinate determination. Any overlapping particle clusters are decomposed into constituent centroids. The tracer particles are tracked on a two-dimensional basis and then stereo matched to obtain three-dimensional locations of the particles as a function of time so that velocities can be measured therefrom The stereo imaging velocimetry technique of the present invention provides a full-field. quantitative, three-dimensional map of any optically transparent fluid which is seeded with tracer particles.

McDowell, Mark↗

NASA NTRS2002

A Two-Dimensional Linear Bicharacteristic FDTD Method

The linear bicharacteristic scheme (LBS) was originally developed to improve unsteady solutions in computational acoustics and aeroacoustics. The LBS has previously been extended to treat lossy materials for one-dimensional problems. It is a classical leapfrog algorithm, but is combined with upwind bias in the spatial derivatives. This approach preserves the time-reversibility of the leapfrog algorithm, which results in no dissipation, and it permits more flexibility by the ability to adopt a characteristic based method. The use of characteristic variables allows the LBS to include the Perfectly Matched Layer boundary condition with no added storage or complexity. The LBS offers a central storage approach with lower dispersion than the Yee algorithm, plus it generalizes much easier to nonuniform grids. It has previously been applied to two and three-dimensional free-space electromagnetic propagation and scattering problems. This paper extends the LBS to the two-dimensional case. Results are presented for point source radiation problems, and the FDTD algorithm is chosen as a convenient reference for comparison.

Beggs, John H.↗

DOE OSTI2022

Comparing variability in diagnosis of upper respiratory tract infections in patients using syndromic, next generation sequencing, and PCR-based methods

Early and accurate diagnosis of respiratory pathogens and associated outbreaks can allow for the control of spread, epidemiological modeling, targeted treatment, and decision making–as is evident with the current COVID-19 pandemic. Many respiratory infections share common symptoms, making them difficult to diagnose using only syndromic presentation. Yet, with delays in getting reference laboratory tests and limited availability and poor sensitivity of point-of-care tests, syndromic diagnosis is the most-relied upon method in clinical practice today. Here, we examine the variability in diagnostic identification of respiratory infections during the annual infection cycle in northern New Mexico, by comparing syndromic diagnostics with polymerase chain reaction (PCR) and sequencing-based methods, with the goal of assessing gaps in our current ability to identify respiratory pathogens. Of 97 individuals that presented with symptoms of respiratory infection, only 23 were positive for at least one RNA virus, as confirmed by sequencing. Whereas influenza virus (n = 7) was expected during this infection cycle, we also observed coronavirus (n = 7), respiratory syncytial virus (n = 8), parainfluenza virus (n = 4), and human metapneumovirus (n = 1) in individuals with respiratory infection symptoms. Four patients were coinfected with two viruses. In 21 individuals that tested positive using PCR, RNA sequencing completely matched in only 12 (57%) of these individuals. Few individuals (37.1%) were diagnosed to have an upper respiratory tract infection or viral syndrome by syndromic diagnostics, and the type of virus could only be distinguished in one patient. Thus, current syndromic diagnostic approaches fail to accurately identify respiratory pathogens associated with infection and are not suited to capture emerging threats in an accurate fashion. We conclude there is a critical and urgent need for layered agnostic diagnostics to track known and unknown pathogens at the point of care to control future outbreaks.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2001

Apparatus and method using a holographic optical element for converting a spectral distribution to image points

A holographic optical element transforms a spectral distribution of light to image points. The element comprises areas, each of which acts as a separate lens to image the light incident in its area to an image point. Each area contains the recorded hologram of a point source object. The image points can be made to lie in a line in the same focal plane so as to align with a linear array detector. A version of the element has been developed that has concentric equal areas to match the circular fringe pattern of a Fabry-Perot interferometer. The element has high transmission efficiency, and when coupled with high quantum efficiency solid state detectors, provides an efficient photon-collecting detection system. The element may be used as part of the detection system in a direct detection Doppler lidar system or multiple field of view lidar system.

McGill, Matthew J.↗

DOE OSTI2020

Adapting Optimal Velocity Tracking Control to Account for WEC Constraints and Power-Take-Off Efficiencies: Preprint

Wave energy converters (WECs) come in many different forms, from point absorbers, oscillating water columns, to bulge wave devices. This paper focuses on the control of point absorber WECs, which typically have a narrow-banded frequency response and, therefore, control is well placed to improve the energy capture of such WECs. The acausal nature of the control problem means that theoretically optimal control is almost impossible to achieve inpractice; however optimal velocity tracking (OVT) offers a simple and robust approximation to optimal control that can achieve better power capture than passive linear damping methods, albeit with necessarily higher force demands. OVT is a form of impedance matching and the magnitude of the power-take off (PTO) force demand is often not linearly proportional to the WEC velocity, which can lead to PTO force and speed combinations far from the optimalPTO efficiency. The highly non-linear PTO force and speed to efficiency mapping can, without remedial measures, severely diminish the effectiveness of OVT techniques. In this paper, limits to the movement and force of the PTO are demonstrated, allowing OVT to be more easily applied in practice. The effect of PTO efficiency is explored, and a potential solution to the problem of adapting control to account for efficiency is presented. Both aspects of the work presented highlight the requirement for co-design of the WEC, PTO, and controller.

conversion efficiency↗

DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗