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DOE OSTI2022

Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase

Fatty acid kinase (Fak) is a two-component enzyme that generates acyl-phosphate for phospholipid synthesis. Fak consists of a kinase domain protein (FakA) that phosphorylates a fatty acid enveloped by a fatty acid binding protein (FakB). The structural basis for FakB function has been established, but little is known about FakA. Here, we used limited proteolysis to define three separate FakA domains: the amino terminal FakA_N, the central FakA_L, and the carboxy terminal FakA_C. The isolated domains lack kinase activity, but activity is restored when FakA_N and FakA_L are present individually or connected as FakA_NL. The X-ray structure of the monomeric FakA_N captures the product complex with ADP and two Mg 2+ ions bound at the nucleotide site. The FakA_L domain encodes the dimerization interface along with conserved catalytic residues Cys240, His282, and His284. AlphaFold analysis of FakA_L predicts the catalytic residues are spatially clustered and pointing away from the dimerization surface. Furthermore, the X-ray structure of FakA_C shows that it consists of two subdomains that are structurally related to FakB. Analytical ultracentrifugation demonstrates that FakA_C binds FakB, and site-directed mutagenesis confirms that a positively charged wedge on FakB meshes with a negatively charged groove on FakA_C. Finally, small angle X-ray scattering analysis is consistent with freely rotating FakA_N and FakA_C domains tethered by flexible linkers to FakA_L. These data reveal specific roles for the three independently folded FakA protein domains in substrate binding and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A Scale‐Adaptive Urban Hydrologic Framework: Incorporating Network‐Level Storm Drainage Pipes Representation

Abstract Below‐ground urban stormwater networks (BUSNs) significantly influence urban flood dynamics, yet their representation at the watershed or larger scales remains challenging. We introduce a scalable urban hydrologic framework that centers on a novel network‐level BUSN representation, balancing the needs for physical basis, parameter parsimony, and computational efficiency. Our framework conceptualizes an urban watershed into four interacting zones: hillslopes (natural), storm‐sewersheds (urban), a sub‐network channel (tributaries), and a main channel. We develop an innovative Graph Theory‐based algorithm to derive network‐level BUSN parameters from publicly available datasets, enabling efficient, scalable parameterization. We demonstrate this framework's applicability at nine representative watersheds in the Houston metropolitan region, USA, with urban imperviousness ranging from 0% to 64% and drainage areas ranging from 24 to 302 . Our model achieves satisfying computational efficiency, completing hourly time step simulations for 18 years in less than 5 sec per watershed on a standard PC. Validation against observed daily streamflow confirms that the model can capture small‐to‐large flood peaks and seasonal and annual water balance over these watersheds. Comparisons with the National Water Model show better performance in predicting flood peaks and overall water balance, underscoring the promises of our new framework for urban hydrologic modeling at large scales. Furthermore, analysis reveals nonlinear relationships between BUSNs' designed capacities and flood reduction effects. Our approach bridges the gap between detailed hydraulic and large‐scale hydrologic models, providing a valuable tool for urban flood prediction and management across broader spatial and temporal scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Surface-wave-assisted nonreciprocity in spatio-temporally modulated metasurfaces

Emerging photonic functionalities are mostly governed by the fundamental principle of Lorentz reciprocity. Lifting the constraints imposed by this principle could circumvent deleterious effects that limit the performance of photonic systems. Most efforts to date have been limited to waveguide platforms. Here, we propose and experimentally demonstrate a spatiotemporally modulated metasurface capable of complete violation of Lorentz reciprocity by reflecting an incident beam into far-field radiation in forward scattering, but into near-field surface waves in reverse scattering. These observations are shown both in nonreciprocal beam steering and nonreciprocal focusing. We also demonstrate nonreciprocal behavior of propagative-only waves in the frequency- and momentum-domains, and simultaneously in both. We develop a generalized Bloch-Floquet theory which offers physical insights into Lorentz nonreciprocity for arbitrary spatial phase gradients, and its predictions are in excellent agreement with experiments. Our work opens exciting opportunities in applications where free-space nonreciprocal wave propagation is desired.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Data-driven predictions of the time remaining until critical global warming thresholds are reached

Leveraging artificial neural networks (ANNs) trained on climate model output, we use the spatial pattern of historical temperature observations to predict the time until critical global warming thresholds are reached. Although no observations are used during the training, validation, or testing, the ANNs accurately predict the timing of historical global warming from maps of historical annual temperature. The central estimate for the 1.5 °C global warming threshold is between 2033 and 2035, including a ±1σ range of 2028 to 2039 in the Intermediate (SSP2-4.5) climate forcing scenario, consistent with previous assessments. However, our data-driven approach also suggests a substantial probability of exceeding the 2 °C threshold even in the Low (SSP1-2.6) climate forcing scenario. While there are limitations to our approach, our results suggest a higher likelihood of reaching 2 °C in the Low scenario than indicated in some previous assessments—though the possibility that 2 °C could be avoided is not ruled out. Explainable AI methods reveal that the ANNs focus on particular geographic regions to predict the time until the global threshold is reached. Our framework provides a unique, data-driven approach for quantifying the signal of climate change in historical observations and for constraining the uncertainty in climate model projections. Given the substantial existing evidence of accelerating risks to natural and human systems at 1.5 °C and 2 °C, our results provide further evidence for high-impact climate change over the next three decades.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Optically Induced Anisotropy in Time-Resolved Scattering: Imaging Molecular-Scale Structure and Dynamics in Disordered Media with Experiment and Theory

Time-resolved scattering experiments enable imaging of materials at the molecular scale with femtosecond time resolution. However, in disordered media they provide access to just one radial dimension thus limiting the study of orientational structure and dynamics. Here we introduce a rigorous and practical theoretical framework for predicting and interpreting experiments combining optically induced anisotropy and time-resolved scattering. Using impulsive nuclear Raman and ultrafast x-ray scattering experiments of chloroform and simulations, we demonstrate that this framework can accurately predict and elucidate both the spatial and temporal features of these experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

An Integrated Multiscale Modeling Framework for Unconventional Stimulation and Production (Final Report)

The production of oil and gas from unconventional reservoirs largely depends upon two main features operating at different scales: (1) the establishment of a reservoir scale stimulated fracture network that effectively communicates with the rock volume, enhancing permeability and transport to the wellbore and (2) the coupled multi-phase flow, chemical and mechanical processes affecting the migration of hydrocarbons from the low permeability country rock adjacent to the stimulated fracture network. To date, there has been no simulation framework that allows seamless and integrated prediction of these features across spatial scales extending from the pore structure of the reservoir rock to the volume of the reservoir. In addition, there has been a lack of suitable field measurements to test such models, as stimulation and production data are often proprietary and not freely available to national laboratories and academic institutions. New multi-scale simulation capabilities are needed that are validated against suitable field-based research experiments on hydraulic fracturing and shale production.

02 PETROLEUM↗

DOE OSTI2021

City-Wide Distributed Roof-Top Photovoltaic System Adoption Forecast, Grid Impact Simulation, & Neighborhood Microgrid Contribution Assessment

The adoption of distributed photovoltaic (PV) systems grew significantly in recent years. Market projections anticipate future growth for both residential and commercial installations. To understand grid impacts associated with distributed PV, useful hosting capacity studies require accurate representations of the spatial distribution of PV adoptions. Prediction of PV locations and numbers depends on median income data, building use zoning maps, and permit records to understand existing trends and predict future adoption rates and locations throughout an entire city. Using the PV adoption data, advanced and realistic simulations were performed to capture the distributed PV impacts on the grid. Also, using graph theory community detection hundreds of neighborhood microgrids can be discovered for the entire city by identifying densely connected loads that are sparsely connected to other communities. Then, based on the PV adoption predictions, this work identified the contribution of PV within each of the newly discovered graph theory defined microgrid communities.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Regional Feedstock Partnership Biomass Quality Assessment Final Report

The United States (U.S.) Department of Energy (DOE) developed the Billion-Ton Vision to enable production of one-billion tons of sustainable, reliable biomass for the bioenergy industry by 2030 (Perlack et al., 2005). The Sun Grant Regional Feedstock Partnership (RFP) was organized to fill information gaps and validate biomass yield assumptions related to the Billion-Ton Study (Owens, 2018; Owens, Karlen, and Lacey, 2016). Along with the more than 130 scientific publications generated from these studies, yield and sustainability data from the RFP field trials not only validated the Billion-Ton estimates, but were critical in developing both the U.S. Billion-Ton Update report in 2011 and the 2016 Billion-Ton Report (DOE, 2011; 2016). The intention of this biomass quality assessment report is to build on these initial successes from the RFP field trials by focusing on variability in biomass quality data necessary to evaluate conversion performance. This report contains a summary of chemical quality results from samples collected as part of the RFP field trials. This report focuses on assessment of the impact of experimental agronomic designs on biomass properties followed by analyses of the impact of environmental and production variables on biomass properties. Datasets include species and other genetic variables, fertilizer treatments, harvest information, and yield, as well as other publicly available data such as precipitation, temperature, soil properties, and drought. The key outcomes from this chemical quality focused assessment have included: • Complete evaluation of the impacts of agronomic designs, genetics, and environmental conditions on chemical properties for Miscanthus, switchgrass, sorghum, energycane, mixed perennial grasses, and shrub willow short-rotation feedstocks • Over 30 peer review publications and technical reports focused on variability in quality data • Development of spatial and temporal environmental quality prediction maps for Miscanthus and switchgrass feedstocks allowing for comprehensive evaluation of variability in feedstock chemical quality across U.S. regions and over multiple harvest years

09 BIOMASS FUELS↗

DOE OSTI2024

A general mechanistic framework for cross-scale understanding of hot spots and hot moments in carbon and water fluxes

Semi-arid ecosystems, like those in the American Southwest, exert a massive impact on the interannual variability of carbon and water cycling. Unfortunately, these carbon and water fluxes are notoriously difficult to predict due to their high spatial and temporal variability, which is poorly captured by the current generation of vegetation models. Indeed, this region is exemplified by the ‘hot spots and hot moments’ concept, which states that small areas in space (‘hot spots’) and transient moments in time (‘hot moments’) exert an outsized influence on biogeochemical cycling. However, the factors that regulate these pulses in biogeochemical activity are unknown, as is their variability across space and time. These uncertainties severely limit efforts to better represent hot spots and hot moments in models. Here, we seek to develop a generalized method for detecting and quantifying the importance of hot spots and hot moments from individual plant to regional scales. Underpinning this method is our recently developed statistical approach for identifying hot spots and hot moments. By applying this method to semi-continuous measurements of plant water status, a depth profile of soil water potential, and ecosystem fluxes via eddy covariance, we will track the fate of water through the soil-plant-atmosphere continuum and identify the mechanistic drivers of these transient pulses in biogeochemical activity. Then, we will expand this approach across a broad network of Ameriflux towers, and apply a machine learning approach that will allow us to upscale measurements of hot spots and hot moments across the American Southwest and quantify their impact on carbon and water cycles. These products will allow us to identify hot spots and hot moments across spatio-temporal scales and will serve as crucial data sources for validating a new generation of models that can better capture highly dynamic carbon and water fluxes. The proposed method will be easily transferable across biomes and will serve as a framework for future research on hot spots and hot moments across the plant ecophysiology, biometeorology, and vegetation modeling communities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Climate-Driven Legacies in Simulated Microbial Communities Alter Litter Decomposition Rates

The mechanisms underlying diversity-functioning relationships have been a consistent area of inquiry in biogeochemistry since the 1950s. Though these mechanisms remain unresolved in soil microbiomes, many approaches at varying scales have pointed to the same notion—composition matters. Confronting the methodological challenge arising from the complexity of microbiomes, this study used the model DEMENTpy, a trait-based modeling framework, to explore trait-based drivers of microbiome-dependent litter decomposition. We parameterized DEMENTpy for five sites along a climate gradient in Southern California, United States, and conducted reciprocal transplant simulations analogous to a prior empirical study. The simulations demonstrated climate-dependent legacy effects of microbial communities on plant litter decomposition across the gradient. This result is consistent with the previous empirical study across the same gradient. An analysis of community-level traits further suggests that a 3-way tradeoff among resource acquisition, stress tolerance, and yield strategies influences community assembly. Simulated litter decomposition was predictable with two community traits (indicative of two of the three strategies) plus local environment, regardless of the system state (transient vs. equilibrium). Although more empirical confirmation is still needed, community traits plus local environmental factors (e.g., environment and litter chemistry) may robustly predict litter decomposition across spatial-temporal scales. In conclusion, this study offers a potential trait-based explanation for climate-dependent community effects on litter decomposition with implications for improved understanding of whole-ecosystem functioning across scales.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1985

Oxygen species

The spatial distribution of ozone, as predicted by numerical models, is compared with observations. A set of reference ozone profiles was developed against which to compare current numerical calculations. Most of the analyses will focus on ozone between 30 and 70 km altitude.

Brasseur, G.↗

NASA NTRS1986

Predicted and measured strain response of rectangular panels due to acoustic loading

The objective of the research described in this paper is to assess the accuracy of classical linear acceleration/strain prediction theory for flat, rectangular panels excited by low level, acoustic plane waves. Predictions for both aluminum and laminated composite panels were based on the Ritz method using an orthotropic, multi-mode analysis with rotational springs on the boundaries. The measured natural frequencies and critical damping ratio of the panels were empirial inputs to the model. The comparison between measured and predicted acceleration was very good. Although a factor of three bias error was found between measured and predicted strains, the model was good for predicting the trends in the spatial variation in strain across the panel.

Roussos, L. A.↗

NASA NTRS1986

Experimental forecasts of El Nino

A deterministic numerical model of the coupled evolution of the tropical ocean and atmosphere was used to forecast all El Nino/Southern Oscillation (ENSO) events from 1970 to 1986. More particularly, the model, originally developed for studying large-scale ocean-atmosphere interactions in the tropics, successfully predicted the characteristics of the spatial and temporal structure of ENSO observed in the study interval. The model indicated that rainfall moving eastward over the Pacific slackens the surface winds that would otherwise cool the eastern Pacific by drawing up cooler subsurface waters. The oceanic thermocline increases, a poleward flow of westerly flowing warn waters deplets the equatorial warm water reservoir, and sea surface temperatures decline. These ENSO conditions are statistically tractable with the model several months in advance, provided upper ocean layer thermal data are available.

Cane, M. A.↗

NASA NTRS1991

Numerical simulation of the emission and motion of neutral and charged dust from P/Halley

The present numerical model for neutral or charged dust-particle distribution prediction in P/Halley encompasses the spatial and temporal variations of the plasma parameters and magnetic field. A significant difference is noted between results for neutral dust trajectories and the trajectories of charged dust particles with radii smaller than 0.1 micron. While most of the model and in situ mass spectra were in good agreement, there is a shortage of the lowest-mass model particles, as well as an offset of the total counting rate for two outbound mass spectra. A combination of two Lorentzian particle mass-density functions with a 100:1 ratio for the number of particles with the lower and higher density functions yielded the best agreement.

Ellis, Tracy A.↗

NASA NTRS1992

Operator vision aids for space teleoperation assembly and servicing

This paper investigates concepts for visual operator aids required for effective telerobotic control. Operator visual aids, as defined here, mean any operational enhancement that improves man-machine control through the visual system. These concepts were derived as part of a study of vision issues for space teleoperation. Extensive literature on teleoperation, robotics, and human factors was surveyed to definitively specify appropriate requirements. This paper presents these visual aids in three general categories of camera/lighting functions, display enhancements, and operator cues. In the area of camera/lighting functions concepts are discussed for: (1) automatic end effector or task tracking; (2) novel camera designs; (3) computer-generated virtual camera views; (4) computer assisted camera/lighting placement; and (5) voice control. In the technology area of display aids, concepts are presented for: (1) zone displays, such as imminent collision or indexing limits; (2) predictive displays for temporal and spatial location; (3) stimulus-response reconciliation displays; (4) graphical display of depth cues such as 2-D symbolic depth, virtual views, and perspective depth; and (5) view enhancements through image processing and symbolic representations. Finally, operator visual cues (e.g., targets) that help identify size, distance, shape, orientation and location are discussed.

Brooks, Thurston L.↗

NASA NTRS1990

Ocean tides for satellite geodesy

Spherical harmonic tidal solutions have been obtained at the frequencies of the 32 largest luni-solar tides using prior theory of the author. That theory was developed for turbulent, nonglobal, self-gravitating, and loading oceans possessing realistic bathymetry and linearized bottom friction; the oceans satisfy no-flow boundary conditions at coastlines. In this theory the eddy viscosity and bottom drag coefficients are treated as spatially uniform. Comparison of the predicted degree-2 components of the Mf, P1, and M2 tides with those from numerical and satellite-based tide models allows the ocean friction parameters to be estimated at long and short periods. Using the 32 tide solutions, the frequency dependence of tidal admittance is investigated, and the validity of sideband tide models used in satellite orbit analysis is examined. The implications of admittance variability for oceanic resonances are also explored.

Dickman, S. R.↗

NASA NTRS1994

Analysis of coseismic surface displacement gradients using radar interferometry: New insights into the Landers earthquake

The map of the coseismic displacement field generated by interferometric processing of synthetic aperture radar (SAR) images taken before and after the June 28, 1992, Landers earthquake sequence brings new insights into the nature of deformation caused by these earthquakes. We use the interferometric map generated by Massonnet et al. (1993) to analyze the surface displacement field in the vicinity of the fault trace. Complexities in the fringe pattern near the fault reflect short-wavelength variations of the surface rupture and slip distribution, and attest to large displacement gradients. Along two sections of the fault, characteristic fringe patterns can be recognized, contrasting in density and direction with patterns observed away from the rupture. In order to understand the observed fringe patterns, we compute synthetic interferograms in three simple cases: (1) rigid-body rotations about a vertical axis, (2) about a horizontal axis (tilt), and (3) distributed, simple shear. The orientation and spatial separation of interferometric fringes predicted by these models help constrain near-field deformation and rupture parameters. Where the Kickapoo fault connects with the Homestead Valley fault, the interferogram shows a clear pattern of parallel N20 deg W fringes separated by about 160 m. This pattern and vertical offsets measured along the Kickapoo fault suggest that the block between this fault and the Johnson Valley fault may have been tilted, down to the west. A 5-km block lifted by 1 m on one side would be tilted by an angle of 0.01 deg (190 microrad), producing fringes separated by about 160 m, parallel to the tilt axis. Such a tilt, parallel to a N20 deg W direction, would account for the gradual, northward increase of the vertical slip component observed along the Kickapoo fault. This tilt may also explain the 1 m of reverse slip observed along the 'slip gap' section of the Homestead Valley break. Between the southern end of the Johnson Valley fault and the Eureka Peak fault, where no surface rupture has been mapped, the dense pattern of fringes implies distributed shear, probably resulting from fault slip at depth. The density and direction of the fringes in the gap are consistent with a right-lateral slip of 1.2-3.8 m on a blind fault locked above the depth of 1.5-2 km. Such observations of small wavelength features in the SAR interferogram bring new insights into the near-field displacement gradient and thus on response of the uppermost crust to seismic rupture.

Peltzer, Gilles↗

NASA NTRS2000

Primate translational vestibuloocular reflexes. II. Version and vergence responses to fore-aft motion

To maintain binocular fixation on near targets during fore-aft translational disturbances, largely disjunctive eye movements are elicited the amplitude and direction of which should be tuned to the horizontal and vertical eccentricities of the target. The eye movements generated during this task have been investigated here as trained rhesus monkeys fixated isovergence targets at different horizontal and vertical eccentricities during 10 Hz fore-aft oscillations. The elicited eye movements complied with the geometric requirements for binocular fixation, although not ideally. First, the corresponding vergence angle for which the movement of each eye would be compensatory was consistently less than that dictated by the actual fixation parameters. Second, the eye position with zero sensitivity to translation was not straight ahead, as geometrically required, but rather exhibited a systematic dependence on viewing distance and vergence angle. Third, responses were asymmetric, with gains being larger for abducting and downward compared with adducting and upward gaze directions, respectively. As frequency was varied between 4 and 12 Hz, responses exhibited high-pass filter properties with significant differences between abduction and adduction responses. As a result of these differences, vergence sensitivity increased as a function of frequency with a steeper slope than that of version. Despite largely undercompensatory version responses, vergence sensitivity was closer to ideal. Moreover, the observed dependence of vergence sensitivity on vergence angle, which was varied between 2.5 and 10 MA, was largely linear rather than quadratic (as geometrically predicted). We conclude that the spatial tuning of eye velocity sensitivity as a function of gaze and viewing distance follows the general geometric dependencies required for the maintenance of foveal visual acuity. However, systematic deviations from ideal behavior exist that might reflect asymmetric processing of abduction/adduction responses perhaps because of different functional dependencies of version and vergence eye movement components during translation.

NASA Program Biomedical Research and Countermeasur↗