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DOE OSTI2024

Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here, in this study, we train an architecture of hierarchical random forest models capable of predicting the crystal system, space group, and lattice parameters from one or more unknown two-dimensional electron diffraction patterns. Our initial model correctly identifies the crystal system of a simulated electron diffraction pattern from a 20-nm-thick specimen of arbitrary orientation 67% of the time. We achieve a topline accuracy of 79% when aggregating predictions from ten patterns of the same material but different zone axes. The space group and lattice predictions range from 70% to 90% accuracy and median errors of 0.01-0.5Å, respectively, for cubic, hexagonal, trigonal, and tetragonal crystal systems while being less reliable on orthorhombic and monoclinic systems. We apply this architecture to a four-dimensional scanning transmission electron microscopy scan of gold nanoparticles, where it accurately predicts the crystal structure and lattice constants. These random forest models can be used to significantly accelerate the analysis of electron diffraction patterns, particularly in the case of unknown crystal structures. Additionally, due to the speed of inference, these models could be integrated into live transmission electron microscopy experiments, allowing real-Time labeling of a specimen.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Regional climate change: consensus, discrepancies, and ways forward

Climate change has emerged across many regions. Some observed regional climate changes, such as amplified Arctic warming and land-sea warming contrasts have been predicted by climate models. However, many other observed regional changes, such as changes in tropical sea surface temperature and monsoon rainfall are not well simulated by climate model ensembles even when taking into account natural internal variability and structural uncertainties in the response of models to anthropogenic radiative forcing. This suggests climate model predictions may not fully reflect what our future will look like. The discrepancies between models and observations are not well understood due to several real and apparent puzzles and limitations such as the “signal-to-noise paradox” and real-world record-shattering extremes falling outside of the possible range predicted by models. Addressing these discrepancies, puzzles and limitations is essential, because understanding and reliably predicting regional climate change is necessary in order to communicate effectively about the underlying drivers of change, provide reliable information to stakeholders, enable societies to adapt, and increase resilience and reduce vulnerability. The challenges of achieving this are greater in the Global South, especially because of the lack of observational data over long time periods and a lack of scientific focus on Global South climate change. To address discrepancies between observations and models, it is important to prioritize resources for understanding regional climate predictions and analyzing where and why models and observations disagree via testing hypotheses of drivers of biases using observations and models. Gaps in understanding can be discovered and filled by exploiting new tools, such as artificial intelligence/machine learning, high-resolution models, new modeling experiments in the model hierarchy, better quantification of forcing, and new observations. Conscious efforts are needed toward creating opportunities that allow regional experts, particularly those from the Global South, to take the lead in regional climate research. This includes co-learning in technical aspects of analyzing simulations and in the physics and dynamics of regional climate change. Finally, improved methods of regional climate communication are needed, which account for the underlying uncertainties, in order to provide reliable and actionable information to stakeholders and the media.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2018

Nasa GEOS Model for Sub-Seasonal to Seasonal Predictions: The Major Teleconnections, Tropical Cyclone Activity, and ENSO

Ability of the NASA GEOS seasonal prediction model system (the latest version) in predicting the large-scale teleconnections, tropical cyclone (TC) activity, and ENSO are validated. The major large-scale teleconnections include the North Atlantic Oscillation (NAO), the Arctic Oscillation (AO), and the Pacific North American (PNA) that span vast geographical area across the North Pacific/Atlantic and North America. Predictive skill of TC activity is assessed by Genesis potential index (GPI). Anomaly correlations are greater than 0.5 for winter teleconnections at up to 2 month lead and for the first four month (June- July-August-September) GPIs over the North Atlantic and the Western Pacific. Correlation for the long-range prediction of the ENSO (Nino3.4 SST) maturity reaches 0.9 at 6 month lead and 0.8 at 9 month lead.

Lim, Young-Kwon↗

NASA NTRS1992

Earth rotation parameters from an on-site study of laser ranging data

A multi-faceted effort was maintained to achieve the following goals: (1) provide for state-of-the-art, on-site, near-real-time Earth orientation parameter determinations at levels of precision and accuracy commensurate with a 'quick-look' type of an analysis, using the lunar laser ranging (LLR) data type from the McDonald Laser Ranging Station (MLRS) and other LLR facilities around the world; (2) create a state-of-the-art, highly transportable, LLR-based Earth orientation solution package, which could be easily implemented at LLR facilities other than the MLRS; (3) accommodate, within the routine MLRS lunar range prediction and Earth orientation data analysis software packages, the standard set of Jet Propulsion Laboratory (JPL) Solar System ephemerides, lunar librations, and Solar System partial derivatives; and (4) examine, wherever possible, opportunities for the performance of state-of-the-art, on-site, joint, simultaneous, quick-look analysis for Earth orientation parameters, using both MLRS lunar and LAGEOS (and, perhaps, Etalon) ranging observations, as well as from multiple LLR station observations. Excellent results were obtained at all levels of effort and it can be said that all of these goals were attained. The reader is referred to the complete series of our semi-annual reports for a full description of our efforts.

Shelus, Peter J.↗

DOE OSTI2021

Test for the Origin of Solar Mass Black Holes

Solar-mass black holes with masses in the range of ~1–2.5 M ⊙ are not expected from conventional stellar evolution, but can be produced naturally via neutron star (NS) implosions induced by capture of small primordial black holes (PBHs) or from accumulation of some varieties of particle dark matter. We argue that a unique signature of such “transmuted” solar-mass BHs is that their mass distribution would follow that of the NSs. This would be distinct from the mass function of black holes in the solar-mass range predicted either by conventional stellar evolution or early Universe PBH production. We propose that analysis of the solar-mass BH population mass distribution in a narrow mass window of ~1–2.5 M ⊙ can provide a simple yet powerful test of the origin of these BHs. Recent LIGO/VIRGO gravitational wave (GW) observations of the binary merger events GW190425 and GW190814 are consistent with a BH mass in the range ~1.5–2.6 M ⊙ . Though these results have fueled speculation on dark matter-transmuted solar-mass BHs, we demonstrate that it is unlikely that the origin of these particular events stems from NS implosions. Data from upcoming GW observations will be able to distinguish between solar-mass BHs and NSs with high confidence. This capability will facilitate and enhance the efficacy of our proposed test.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2018

Investigating Extreme Events in the NASA GEOS Multiscale Modeling System

Advances in computing capabilities and scientific development have come together to evolve general circulation models into multi-scale Earth system modeling tools. The Goddard Earth Observing System (GEOS) model is one such example of this evolution. The GEOS model is driven by the finite-volume cubed-sphere (FV3) non-hydrostatic dynamical core. Surrounding FV3 is a scale-aware physics package and data assimilation capability permitting multi-scale application of GEOS for sub-seasonal to seasonal climate prediction, medium range weather prediction, and global mesoscale modeling at convection allowing resolutions. GEOS also includes a comprehensive chemistry package representing a range of capabilities from basic chemistry and interactve aerosols and gaseous species, to carbon emissions and uptake, and complex ozone photochemistry. In this study, we apply the GEOS model to study the fidelity of these processes with increasing horizontal resolution and scale-aware processes in GEOS on extreme events. The GEOS model is run for 40-days beginning in August 2016 at three uniform global resolutions of 13-km (c768), 6-km (c1536) and 3-km (c3072) with 72 vertical levels up to 0.01mb. The model physics use the Grell-Freitas scale-aware convection scheme to dynamically reduce the role of parameterized deep convection as resolved scale processes in the model take over at higher resolutions. We will include high-resolution global emissions and fluxes of aerosols and carbon downscaled from recent satellite observations. We will compare these simulations with reanalyses and observations, focusing on rainfall, clouds and radiative forcing at hourly to monthly timescales. We will closely examine the probability distribution of precipitation intensities and radiative properties of clouds on a daily time scale. In addition, we will focus on extreme events, in particular the diurnal cycle of convection over the US and the frequency and physical nature of organized convection and heavy rain events across the globe.

Putman, William↗

NASA NTRS1988

Electron heating in superhigh Mach number shocks

Fluid and MHD models, as well as direct extrapolation of the earth's bow shock measurements in the high Mach number (HMN) range to the superhigh Mach number (SHMN) range predict that the downstream electron pressure is only a negligible fraction of the Rankine-Hugoniot downstream pressure. Following Alfven, plasma physics experimental-theoretical data combined with magnetospheric observations were used to probe the physics of the SHMN shocks. It is shown that inclusion of proper plasma physics considerations in the interaction of the reflected and transmitted ions and the electrons at the 'foot' of the shock leads to the surprising result that electron heating can dominate in the SHNM range. A stationary model of the shock structure is derived and shown to be the result of extrapolation of the high Mach number shock physics wiht incorporation of collective interactions at the foot.

Papadopoulos, K.↗

NASA NTRS2002

Variability and Predictability of Land-Atmosphere Interactions: Observational and Modeling Studies

The overall goal of this project is to increase our understanding of seasonal to interannual variability and predictability of atmosphere-land interactions. The project objectives are to: 1. Document the low frequency variability in land surface features and associated water and energy cycles from general circulation models (GCMs), observations and reanalysis products. 2. Determine what relatively wet and dry years have in common on a region-by-region basis and then examine the physical mechanisms that may account for a significant portion of the variability. 3. Develop GCM experiments to examine the hypothesis that better knowledge of the land surface enhances long range predictability. This investigation is aimed at evaluating and predicting seasonal to interannual variability for selected regions emphasizing the role of land-atmosphere interactions. Of particular interest are the relationships between large, regional and local scales and how they interact to account for seasonal and interannual variability, including extreme events such as droughts and floods. North and South America, including the Global Energy and Water Cycle Experiment Continental International Project (GEWEX GCIP), MacKenzie, and LBA basins, are currently being emphasized. We plan to ultimately generalize and synthesize to other land regions across the globe, especially those pertinent to other GEWEX projects.

Roads, John↗

NASA NTRS2011

Axisymmetric Calculations of a Low-Boom Inlet in a Supersonic Wind Tunnel

This paper describes axisymmetric CFD predictions made of a supersonic low-boom inlet with a facility diffuser, cold pipe, and mass flow plug within wind tunnel walls, and compares the CFD calculations with the experimental data. The inlet was designed for use on a small supersonic aircraft that would cruise at Mach 1.6, with a Mach number over the wing of 1.7. The inlet was tested in the 8-ft by 6-ft Supersonic Wind Tunnel at NASA Glenn Research Center in the fall of 2010 to demonstrate the performance and stability of a practical flight design that included a novel bypass duct. The inlet design is discussed here briefly. Prior to the test, CFD calculations were made to predict the performance of the inlet and its associated wind tunnel hardware, and to estimate flow areas needed to throttle the inlet. The calculations were done with the Wind-US CFD code and are described in detail. After the test, comparisons were made between computed and measured shock patterns, total pressure recoveries, and centerline pressures. The results showed that the dual-stream inlet had excellent performance, with capture ratios near one, a peak core total pressure recovery of 96 percent, and a large stable operating range. Predicted core recovery agreed well with the experiment but predicted bypass recovery and maximum capture ratio were high. Calculations of offdesign performance of the inlet along a flight profile agreed well with measurements and previous calculations.

Chima, Rodrick V.↗

NASA NTRS1990

ADRPM-VII applied to the long-range acoustic detection problem

An acoustic detection range prediction model (ADRPM-VII) has been written for IBM PC/AT machines running on the MS-DOS operating system. The software allows the user to predict detection distances of ground combat vehicles and their associated targets when they are involved in quasi-military settings. The program can also calculate individual attenuation losses due to spherical spreading, atmospheric absorption, ground reflection and atmospheric refraction due to temperature and wind gradients while varying parameters effecting the source-receiver problem. The purpose here is to examine the strengths and limitations of ADRPM-VII by modeling the losses due to atmospheric refraction and ground absorption, commonly known as excess attenuation, when applied to the long range detection problem for distances greater than 3 kilometers.

Shalis, Edward↗

NASA NTRS1961

Analysis of X-15 Landing Approach and Flare Characteristics Determined from the First 30 Flights

The approach and flare maneuvers for the first 30 flights of the X-15 airplane and the various control problems encountered are discussed. The results afford a relatively good cross section of landing conditions that might be experienced with future glide vehicles having low lift-drag ratios. Flight-derived drag data show that preflight predictions based on wind-tunnel tests were, in general, somewhat higher than the values measured in flight. Depending on configuration, the peak lift-drag ratios from flight varied from 3.5 to 4.5 as compared with a predicted range of from 3.0 to 4.2. By employing overhead, spiral-type patterns beginning at altitudes as high as 40,000 feet, the pilots were consistently able to touch down within about +/-1,000 feet of a designated point. A typical flare was initiated at a "comfortable" altitude of about 800 feet and an indicated airspeed of approximately 300 knots., which allowed a margin of excess speed. The flap and gear were extended when the flare was essentially completed, and an average touchdown was accomplished at a speed of about 185 knots indicated airspeed, an angle of attack of about 7 deg, and a rate of descent of about 4 feet per second. In general, the approach and landing characteristics were predicted with good accuracy in extensive preflight simulations. F-104 airplanes which simulated the X-15 landing characteristics were particularly valuable for pilot training.

Matranga, Gene J.↗

DOE OSTI2024

Revealing the hidden structure of disordered materials by parameterizing their local structural manifold

Abstract Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination of simplicity and wide-ranging predictive power of the lattice-grain-defect framework for crystalline materials. Working from the hypothesis that the local atomic environments of a glassy material are constrained by enthalpy minimization to a low-dimensional manifold in atomic coordinate space, we develop a generalized distance function, the Gaussian Integral Inner Product (GIIP) distance, in connection with agglomerative clustering and diffusion maps, to parameterize that manifold. Applying this approach to a two-dimensional model crystal and a three-dimensional binary model metallic glass results in parameters interpretable as coordination number, composition, volumetric strain, and local symmetry. In particular, we show that a more slowly quenched glass has a higher degree of local tetrahedral symmetry at the expense of cyclic symmetry. While these descriptors require post-hoc interpretation, they minimize bias rooted in crystalline materials science and illuminate a range of structural trends that might otherwise be missed.

36 MATERIALS SCIENCE↗

NASA NTRS2018

Impacts of NASA's Earth Observations on Subseasonal and Seasonal Forecasts

NASA's suite of Earth-observing satellites provides a unique view of many processes on Earth, with relevance on timescales ranging from hours to weeks and even years. NASA's observations span all parts of the Earth system: atmospheric, ocean, land and cryosphere, and include physical, chemical and biological components. This presentation explores use of NASA observations in extended-range prediction, from many days to months, using the Goddard Earth Observing System (GEOS) assimilation and predictive modeling capabilities. The skill of a weather forecast is linked to the fidelity of the initialization process (data assimilation) and the realistic representation of "fast" physical processes in the model. At longer time horizons, the slower "feedback" processes in the Earth System begin to take a more prominent role in the accuracy of the forecast. Simultaneously, forecast-skill attribution transitions away from feature-based metrics that emphasize smaller scales (e.g., representations of fronts and vortices) to metrics that emphasize the statistical distributions of large-scale features (e.g., ENSO diagnostics and teleconnections). This presentation will summarize studies performed using the GEOS-S2S (subseasonal to seasonal) system that explore the impacts of NASA observations on the fidelity of the forecasts. The GEOS-S2S system is configured for the atmosphere-ocean-land-ice model and is initialized using in-situ and space-based observations, including atmospheric aerosols and ozone which are not typically analyzed in such systems. The GEOS-S2S model routinely includes aerosol feedbacks, which systematically impact the realism of the forecasts, providing a first example of how suitable NASA observations impact the performance of the GEOS-S2S system. Studies in which a stratospheric chemistry module is activated in the GEOS-S2S system allow the impacts of ozone radiative feedbacks to be isolated. Space-based observations of sea-surface temperature and altimetry are routinely analyzed for the initialization of the GEOS-S2S system; recent advances allow the use of NASA's sea-surface salinity data, which are shown to impact the long-range skill of the forecasts.

Pawson, Steven↗

DOE OSTI2022

Impacts of the boreal summer intraseasonal oscillation on precipitation extremes in Indonesia

The relationship between boreal summer intraseasonal oscillation (BSISO) and precipitation extremes over Indonesia is investigated using observational datasets from 30 years (1987–2016) of rain gauge measurements and the gridded Asian Precipitation–Highly Resolved Observational Data Integration Towards Evaluation of Water Resources from 1998 to 2015. The results indicate that the frequency of daily extreme precipitation events in Indonesia (defined as total precipitation above the 95th percentile) during extended boreal summer (May–August) is significantly modulated by BSISO, especially over the western and northern regions. Under the influences of BSISO1, the probability of the precipitation extremes over Sumatra and Borneo increases by 20–120% (relative to the seasonal probability) during phases 1–3 and approximately 50–80% over the eastern part of Borneo and Sulawesi during phase 4. Under BSISO2, the probability of the extremes increases up to 40% over Sumatra during phases 1 and 2 and up to 140% over Borneo and Sulawesi during phases 2 and 3. The increase in the probability of extreme summer precipitation is associated with enhanced large–scale moisture flux convergence and upward moisture transport induced by the active phases of BSISO. Finally, these results provide potential information for medium–to extended–range predictions of summer precipitation extremes in Indonesia.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Flavor-dependent radiative corrections in coherent elastic neutrino-nucleus scattering

We calculate coherent elastic neutrino-nucleus scattering cross sections on spin-0 nuclei (e.g. 40 Ar and 28 Si) at energies below 100 MeV within the Standard Model and account for all effects of permille size. We provide a complete error budget including uncertainties at nuclear, nucleon, hadronic, and quark levels separately as well as perturbative error. Our calculation starts from the four-fermion effective field theory to explicitly separate heavy-particle mediated corrections (which are absorbed by Wilson coefficients) from light-particle contributions. Electrons and muons running in loops introduce a non- trivial dependence on the momentum transfer due to their relatively light masses. These same loops, and those mediated by tau leptons, break the flavor universality because of mass-dependent electromagnetic radiative corrections. Nuclear physics uncertainties significantly cancel in flavor asymmetries resulting in subpercent relative errors. We find that for low neutrino energies, the cross section can be predicted with a relative precision that is competitive with neutrino-electron scattering. We highlight potentially useful applications of such a precise cross section prediction ranging from precision tests of the Standard Model, to searches for new physics and to the monitoring of nuclear reactors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

How will United States commercial building energy use be impacted by IPCC climate scenarios?

Climate change and anthropogenically-forced shift of weather in the future will impact energy use and resilience of both the built environment and the electric grid. The aim of this analysis is to understand how future climate scenarios will impact electricity and natural gas use of commercial buildings in the United States. Here, this study analyzes this impact for 2030, 2045, and 2100 using Representative Concentration Pathways (RCP) scenarios defined in Intergovernmental Panel on Climate Change (IPCC) Assessment Report 5. The large, gridded simulation of meteorological variables for RCPs 2.6, 4.5, 6.0, and 8.5 are selected and downscaled to make available hourly Future Meteorological Year (FMY) weather files for use and improvement in subsequent studies. High performance computing resources use these FMYs to simulate commercial prototype buildings in every American Society of Heating, Refrigeration, and Air Conditioning Engineers (ASHRAE) climate zone of the United States (US), and results are scaled to nation-wide energy use using conditioned floor area multipliers. The analysis is conducted without speculating the physical and performance traits of future buildings or the grid characteristics. This analysis quantifies the impact of climate change on source electrical and natural gas usage for commercial buildings in the United States over the next 80 years. If US commercial floorspace remained constant, total energy use by 2100 is predicted between an 1.75% decrease under the greatest emission scenario (8.5) and a 1.76% increase under the lowest emission scenario (2.6). When adjusted for anticipated urban growth by 2100, the predicted range is 65% increase (8.5) and 71% increase (2.6). Under a global temperature rise climate scenario, the warmest US climate zones will see a large increases in electricity use derived from space cooling while the coldest US climate zones will see significant decreases in natural gas use caused by the decrease in heating necessary. While climate change may ultimately require adaptations of the built environment to withstand its effects and because the United States is a country that requires more heating than cooling, from a building energy perspective, climate change (average temperature rise) is a net energy saver for the United States.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

A machine learning method of modern urban building energy modeling: A case study of Chicago

Urban-scale building energy modeling is vital for urban planning. However, it can be challenging to assimilate reliable non-geometry building data for urban-scale modeling without extensive investment. Here, this study introduces a novel approach to developing modern urban-scale building energy stock data using geographic information systems and machine learning algorithms without necessarily requiring pre-supplied non-geometric metadata. The proposed framework integrates building footprint and height data to estimate gross floor areas, and matches each building to a pool of candidate records from ComStock or ResStock—filtered to the same county and ranked by geometric similarity—demonstrate a proof-of-concept case study in Chicago for predicting energy use intensity (EUI) using scalable datasets. The model achieved a mean bias error (MBE) of 0.08 kWh/m² and root mean square error (RMSE) of 14.84 kWh/m² under full metadata input for EUI prediction. With only location inputs, the model captured 69.2 % of EUI within predicted ranges. These results demonstrate the model’s potential to support early-stage urban planning, identify candidates for energy-efficient retrofits. By removing the dependency on detailed pre-surveys or extensive building metadata, the approach overcomes a key barrier in traditional urban-scale building energy modeling, illustrating a pathway toward broader and more cost-effective application, though further multi-city validation and improved treatment of pre-1925 buildings are needed.

Energy Use Intensity↗

DOE OSTI2021

Predicting Characteristics of the Water Cycle From Scaling Relationships

Over multi-decadal time scales, assuming that changes in subsurface water storage are negligible, the continental precipitative water flux, P, can be divided into two principal components, Q (run-off, including soil infiltration and groundwater recharge) and ET (evapotranspiration). Taking into account a broadly applied Budyko's phenomenology to describe the relationship of ET/P as a function of PET/P, where PET is the potential evapotranspiration, we propose a theoretical framework for predicting characteristics of the water cycle from scaling relationships. In this framework, the ecosystem net primary productivity is expressed in terms of soil formation and vegetation growth, which is mathematically optimized with respect to the water partitioning, generating directly the value ET/P. Here, the mathematical optimization is based on the general ecological principle that dominant ecosystems tend to be those that, for any given conditions, maximize conversion of atmospheric carbon to biomass. It is shown that application of the results of mathematical optimization to water-limited ecosystems is possible by applying the optimization only to a vegetation covered portion of the surface. For energy-limited ecosystems, the optimization can be applied only to a portion of the precipitation equal to PET, assuming that the remaining P simply runs off. We use theoretical and actual values of plant root fractal dimensionalities, d f , to predict ranges of ET/P as a function of PET/P for 0 ≤ PET/P ≤ 1 and compare with annual and multi-decadal means of ET/P. By comparing the developed approach with a large amount of data collected from the literature, we demonstrate its successful applications to both water- and energy-limited systems.

54 ENVIRONMENTAL SCIENCES↗