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DOE OSTI2018

A Climate Data Record (CDR) for the global terrestrial water budget: 1984–2010

Closing the terrestrial water budget is necessary to provide consistent estimates of budget components for understanding water resources and changes over time. Given the lack of in situ observations of budget components at anything but local scale, merging information from multiple data sources (e.g., in situ observation, satellite remote sensing, land surface model, and reanalysis) through data assimilation techniques that optimize the estimation of fluxes is a promising approach. Conditioned on the current limited data availability, a systematic method is developed to optimally combine multiple available data sources for precipitation ( P ), evapotranspiration (ET), runoff ( R ), and the total water storage change (TWSC) at 0.5° spatial resolution globally and to obtain water budget closure (i.e., to enforce P -ET- R -TWSC = 0) through a constrained Kalman filter (CKF) data assimilation technique under the assumption that the deviation from the ensemble mean of all data sources for the same budget variable is used as a proxy of the uncertainty in individual water budget variables. The resulting long-term (1984–2010), monthly 0.5° resolution global terrestrial water cycle Climate Data Record (CDR) data set is developed under the auspices of the National Aeronautics and Space Administration (NASA) Earth System Data Records (ESDRs) program. This data set serves to bridge the gap between sparsely gauged regions and the regions with sufficient in situ observations in investigating the temporal and spatial variability in the terrestrial hydrology at multiple scales. The CDR created in this study is validated against in situ measurements like river discharge from the Global Runoff Data Centre (GRDC) and the United States Geological Survey (USGS), and ET from FLUXNET. The data set is shown to be reliable and can serve the scientific community in understanding historical climate variability in water cycle fluxes and stores, benchmarking the current climate, and validating models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

SU-E-E-05: Improving Contouring Precision and Consistency for Physicians-In-Training with Simple Lab Experiments

Purpose: Target contouring for high-dose treatments such as radiosurgery of brain metastases is highly critical in eliminating marginal failure and reducing complications as shown by recent clinical studies. In order to improve contouring accuracy and practice consistency for the procedure, we introduced a self-assessed physics lab practice for the physicians-in-training. Methods: A set of commercially acquired high-precision PMMA plastic spheres were randomly embedded in a Styrofoam block and then scanned with the CT/MR via the clinical procedural imaging protocol. A group of first-year physicians-in-training (n=6) from either neurosurgery or radiation oncology department were asked to contour the scanned objects (diameter ranged from 0.4 cm to 3.8 cm). These user-defined contours were then compared with the ideal contour sets of object shape for self assessments to determine the maximum areas of the observed discrepancies and method of improvements. Results: The largest discrepancies from initial practice were consistently found to be located near the extreme longitudinal portions of the target for all the residents. Discrepancy was especially prominent when contouring small objects < 1.0 cm in diameters. For example, the mean volumes rendered from the initial contour data set differed from the ideal data set by 7.7%±6.6% for the participants (p> 0.23 suggesting agreement cannot be established). However, when incorporating a secondary imaging scan such as reconstructed coronal or sagittal images in a repeat practice, the agreement was dramatically improved yielding p<0.02 in agreement with the reference data set for all the participants. Conclusion: A simple physics lab revealed a common pitfall in contouring small metastatic brain tumors for radiosurgical procedures and provided a systematic tool for physicians-in-training in improving their clinical contouring skills. Dr Ma is current a board member of international stereotactic radiosurgical society.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Sustainable Data Evolution Technology for Power Grid Optimization

The SDET Tool is used to create open-access power grid data sets and facilitate updates of these data sets by the community. Pacific Northwest National Laboratory (PNNL) and its power industry and software vendor partners are developing an innovative sustainable data evolution technology (SDET) to create open-access power grid datasets and facilitate updates to these datasets by the power grid community. The objective is to make this a sustained effort within and beyond the ARPA-E GRID DATA program so that the datasets can evolve over time and meet the current and future needs for power grid optimization and potentially other applications in power grid operation and planning.

Source record↗

DOE OSTI2017

Sustainable Data Evolution Technology for Power Grid Optimization

Source record↗

DOE OSTI2018

Effects of the Gill-Solent WindMaster-Pro “w-boost” firmware bug on eddy covariance fluxes and some simple recovery strategies

In late 2015 and early 2016, work done by the AmeriFlux Management Project Technical Team (amerilfux.lbl.gov) helped to uncover an issue with Gill WindMaster and WindMaster Pro sonic anemometers used by many researchers for eddy covariance flux measurements. Gill has addressed this issue and has since sent out a notice that the vertical wind speed component (a critical piece of all eddy covariance fluxes) was being erroneously computed and reported. The problem (known as the “w-boost” bug) ended in positive (upward) wind speeds being under-reported by 16.6% and negative (downward) wind speeds being under-reported by 28.9%. This has the possibility to cause similar under estimates in fluxes derived from measurements using these instruments. Additionally, the bug affects corrections for angle of attack as derived by Nakai and Shimoyama, rendering them invalid. Although the manufacturer has offered a firmware upgrade for existing instruments that will fix this issue, many existing data sets have been affected by it and are currently in use by the scientific community. To address the issue of affected data, currently in use, we analyzed multi-year and short-term data sets from a variety of ecosystems to assess methods of correcting existing flux data. We found that simple multiplicative correction factors (~1.18) may be used to remove most of the “w-boost” bias from fluxes in existing data sets that do not include angle of attack corrections.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Multi-Variable Parametric Analysis of Prototype Building Energy Performance Using Current and Future Weather Scenarios For Data-Driven Market Transformation Support

This project aimed to develop a public building simulation data set that may be used to inform building code development and guidelines for building innovation. The data set consists of several common building types and many representative locations across the United States. A parametric design of building properties was developed to create a range of building energy models that represent common building design decisions with a particular focus on fenestration options. The US Department of Energy prototype building energy models were altered according to a parametric building design and simulated using both current weather data and future weather estimates derived from global climate models. The resulting data set allows for pertinent exploration of building design parameters, including fenestration, within different environments across the United States in the broader context of climate change.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2011

Fermi's golden rule applied to the {gamma} decay in the quasicontinuum of {sup 46}Ti

Particle-{gamma} coincidences from the {sup 46}Ti(p,p{sup '{gamma}}){sup 46}Ti inelastic scattering reaction with 15-MeV protons are utilized to obtain {gamma}-ray spectra as a function of excitation energy. The rich data set allows analyzsis of the coincidence data with various gates on excitation energy. For many independent data sets, this enables a simultaneous extraction of level density and radiative strength function (RSF). The results are consistent with one common level density. The data seem to exhibit a universal RSF as the deduced RSFs from different excitation energies show only small fluctuations provided that only excitation energies above 3 MeV are taken into account. If transitions to well-separated low-energy levels are included, the deduced RSF may change by a factor of 2-3, which might be expected because of the involved Porter-Thomas fluctuations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Investigating the variability of active galactic nuclei using combined multi-quarter Kepler data

We used photometry from the Kepler satellite to characterize the variability of four radio-loud active galactic nuclei (AGNs) on timescales from years to minutes. The Kepler satellite produced nearly continuous high precision data sets which provided better temporal coverage than possible with ground based observations. We have now accumulated 11 quarters of data, eight of which were reported in our previous paper. In addition to constructing power spectral densities (PSDs) and characterizing the variability of the last three quarters, we have linked together the individual quarters using a multiplicative scaling process, providing data sets spanning ∼2.8 yr with >98% coverage at a 30 minute sampling rate. We compute PSDs on these connected data sets that yield power law slopes at low frequencies in the approximate range of –1.5 to –2.0, with white noise seen at higher frequencies. These PSDs are similar to those of both the individual quarters and to those of ground-based optical observations of other AGNs. We also have explored a PSD binning method intended to reduce a bias toward shallow slope fits by evenly distributing the points within the PSDs. This tends to steepen the computed PSD slopes, especially when the low frequencies are relatively poorly fit. We detected flares lasting several days in which the brightness increased by ∼15%-20% in one object, as well a smaller flare in another. Two AGNs showed only small, ∼1%-2%, fluctuations in brightness.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Classification of animal sounds in a hyperdiverse rainforest using convolutional neural networks with data augmentation

To protect tropical forest biodiversity, we need to be able to detect it reliably, cheaply, and at scale. Automated detection of sound producing animals from passively recorded soundscapes via machine-learning approaches is a promising technique towards this goal, but it is constrained by the necessity of large training data sets. Using soundscapes from a tropical forest in Borneo and a Convolutional Neural Network model (CNN), we investigate i) the minimum viable training data set size for accurate prediction of call types (‘sonotypes’), and ii) the extent to which data augmentation and transfer learning can overcome the issue of small and imbalanced training data sets. We found that even relatively high sample sizes (>80 per sonotype) lead to mediocre accuracy, which however improved significantly with data augmentation and transfer learning, including at extremely small sample sizes (3 per sonotype), regardless of taxonomic group or call characteristics. Neither transfer learning nor data augmentation alone achieved high accuracy. Our results suggest that transfer learning and data augmentation could make the use of CNNs to classify species’ vocalizations feasible even for small soundscape-based projects with many rare species. Retraining our open-source model requires only basic programming skills which makes it possible for individual conservation initiatives to match their local context, in order to enable more evidence-informed management of biodiversity.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Validation of the National Solar Radiation Database (NSRDB) (2005-2012): Preprint

Publicly accessible, high-quality, long-term, satellite-based solar resource data is foundational and critical to solar technologies to quantify system output predictions and deploy solar energy technologies in grid-tied systems. Solar radiation models have been in development for more than three decades. For many years, the National Renewable Energy Laboratory (NREL) developed and/or updated such models through the National Solar Radiation Data Base (NSRDB). There are two widely used approaches to derive solar resource data from models: (a) an empirical approach that relates ground-based observations to satellite measurements and (b) a physics-based approach that considers the radiation received at the satellite and creates retrievals to estimate clouds and surface radiation. Although empirical methods have been traditionally used for computing surface radiation, the advent of faster computing has made operational physical models viable. The Global Solar Insolation Project (GSIP) is an operational physical model from the National Oceanic and Atmospheric Administration (NOAA) that computes global horizontal irradiance (GHI) using the visible and infrared channel measurements from the Geostationary Operational Environmental Satellites (GOES) system. GSIP uses a two-stage scheme that first retrieves cloud properties and then uses those properties in the Satellite Algorithm for Surface Radiation Budget (SASRAB) model to calculate surface radiation. NREL, the University of Wisconsin, and NOAA have recently collaborated to adapt GSIP to create a high temporal and spatial resolution data set. The product initially generates the cloud properties using the AVHRR Pathfinder Atmospheres-Extended (PATMOS-x) algorithms [3], whereas the GHI is calculated using SASRAB. Then NREL implements accurate and high-resolution input parameters such as aerosol optical depth (AOD) and precipitable water vapor (PWV) to compute direct normal irradiance (DNI) using the DISC model. The AOD and PWV, temperature, and pressure data are also combined with the MMAC model to simulate solar radiation under clear-sky conditions. The current NSRDB update is based on a 4-km x 4-km resolution at a 30-minute time interval, which has a higher temporal and spatial resolution. This paper demonstrates the evaluation of the data set using ground-measured data and detailed evaluation statistics. The result of the comparison shows a good correlation to the NSRDB data set. Further, an outline of the new version of the NSRDB and future plans for enhancement and improvement are provided.

14 SOLAR ENERGY↗

DOE OSTI2020

Offshore Wind Resource Assessment for the California Pacific Outer Continental Shelf (2020)

This report presents a state-of-the-art wind resource data set produced by the National Renewable Energy Laboratory (NREL) for the California Pacific Outer Continental Shelf (OCS). This data set replaces NREL's Wind Integration National Dataset (WIND) Toolkit for the California OCS, which was produced and released publicly in 2013 and is currently the principal data set used by stakeholders for wind resource assessment in the continental United States.

17 WIND ENERGY↗

DOE OSTI2024

Plan Position Indicator Hydrometeor Field Statistics (PPIHYD) Evaluation Data Product Version 1.0

The PPIHYD evaluation data product provides distinct hydrometeor field statistics calculated from U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility scanning radar plan position indicator (PPI) scans. These statistics include the equivalent reflectivity factor and Doppler spectral width percentiles, min/max values, and first four moments (mean, standard deviation, skewness, and kurtosis) of distinct hydrometeor features (clustered hydrometeor fields). Statistics also include morphological properties, water content and precipitation rate parameterization-based estimates, and thermodynamic properties interpolated using the Interpolated Sonde value-added product (INTERPSONDE VAP). The data set is organized in tabular form and is accompanied by mask arrays with corresponding indices. This straightforward file structure simplifies scanning radar data processing and renders this data set useful for process understanding and model evaluation studies. This report describes the data set and its processing algorithm and provides some examples.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Mesoscale Modeling to Characterize Eagle Soaring Habitat

Uncovering drivers of risk is crucial to understanding interactions between wildlife and wind turbines, and identifying options for impact minimization. These drivers tie to co-variates linked to behavior and movement patterns that allow us to estimate locations and periods of risk. For volant species, atmospheric flow can have significant influence on flight patterns. For obligate soaring birds, like golden eagles, updraft velocities can inform where eagles are likely to travel, at what altitude, and where conditions are not likely sufficient to sustain soaring flight. This has been an active area of study in recent years, using relatively coarse atmospheric data generally at the 20km x 20km scale or larger. Leveraging a 20-year dataset from the Weather Research and Forecasting Model (WRF) (https://www.mmm.ucar.edu/weather-research-and-forecasting-model), we are quantifying vertical velocities across the continental United States at a 2km x 2km resolution. Wind resource data sets originally were static maps showing the mean annual wind speed over an area. However, for these data sets to be optimally used for various applications they must be high-resolution time series, seamlessly span large geographic contexts, and account for uncertainty in wind speed. The National Renewable Energy Laboratory is producing public available datasets that meet these criteria and will be bias corrected to yield the most accurate wind resource data. This effort is an augment to the current WIND Toolkit which houses a high resolution data set. In the new iteration of the WIND Toolkit, a 20-year dataset will be used to improve the accuracy and estimate uncertainty using ensemble and machine-learning techniques. The resulting product will be the most accurate dataset of its size and at a 2km x 2km spatial and 5-minute temporal resolution. Through this work, a mesoscale vertical velocity layer will be produced by calculating the likelihood of orographic updraft and thermal updraft conditions across the continental United States. Specifically, we will use WRF model output combined with digital elevation maps to predict updrafts and then determine if vertical velocities are sufficient to support Golden Eagle soaring and gliding. Ultimately this data layer will be made available as a GIS layer in the Wind Prospector (maps.nrel.gov/wind-prospector/) tool or a similar framework. Data that will be incorporated include wind speed, direction temperature, relative humidity, barometric pressure, air density, precipitation rate, solar radiation, atmospheric stability, skin temperature, and upward heat flux. These products will advance research on interactions between volant species and wind energy by providing open access to highly resolved data with uncertainty quantification not previously available at this scale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Transferring a Molecular Foundation Model for Polymer Property Predictions

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and material discovery. Self-supervised pretraining of transformer models requires large-scale data sets, which are often sparsely populated in topical areas such as polymer science. Further, state-of-the-art approaches for polymers conduct data augmentation to generate additional samples but unavoidably incur extra computational costs. In contrast, large-scale open-source data sets are available for small molecules and provide a potential solution to data scarcity through transfer learning. In this work, we show that using transformers pretrained on small molecules and fine-tuned on polymer properties achieves comparable accuracy to those trained on augmented polymer data sets for a series of benchmark prediction tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

A boostrap algorithm for temporal signal reconstruction in the presence of noise from its fractional Fourier transformed intensity spectra

A bootstrap algorithm for reconstructing the temporal signal from four of its fractional Fourier intensity spectra in the presence of noise is described. An optical arrangement is proposed which realises the bootstrap method for the measurement of ultrashort laser pulses. The measurement of short laser pulses which are less than 1 ps is an ongoing challenge in optical physics. One reason is that no oscilloscope exists today which can directly measure the time structure of these pulses and so it becomes necessary to invent other techniques which indirectly provide the necessary information for temporal pulse reconstruction. One method called FROG (frequency resolved optical gating) has been in use since 19911 and is one of the popular methods for recovering these types of short pulses. The idea behind FROG is the use of multiple time-correlated pulse measurements in the frequency domain for the reconstruction. Multiple data sets are required because only intensity information is recorded and not phase, and thus by collecting multiple data sets, there is enough redundant measurements to yield the original time structure, but not necessarily uniquely (or even up to an arbitrary constant phase offset). The objective of this paper is to describe another method which is simpler than FROG. Instead of collecting many auto-correlated data sets, only two spectral intensity measurements of the temporal signal are needed in the absence of noise. The first can be from the intensity components of its usual Fourier transform and the second from its FrFT (fractional Fourier transform). In the presence of noise, a minimum of four measurements are required with the same FrFT order but with two different apertures. Armed with these two or four measurements, a unique solution up to a constant phase offset can be constructed.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic Potential

A molecular-level understanding of electrolyte solvation structure and ion–ion correlations is critical to developing next-generation battery chemistries. Atomistic simulation capabilities with sufficient accuracy, speed, and transferability to deliver reliable structural insights while avoiding arduous system-specific reparameterization are thus highly desirable. Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse data sets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000× faster than DFT. While previous MLIP training data sets with suitable elemental coverage for electrolytes have been based on inorganic materials, the Open Molecules 2025 (OMol25) data set provides large-scale molecular DFT MLIP training data with broad elemental coverage and specifically samples tens of millions of electrolyte configurations. Here, we integrate computational modeling with experimental validation to systematically assess the ability of large-scale MLIPs pretrained on materials data or on OMol25 to accurately resolve nanoscale structural organization and ion-solvation characteristics in Na-ion battery electrolytes across diverse physicochemical conditions and compositional regimes. We find that the OMol25-trained Universal Model of Atoms (UMA-OMol) predicts experimentally measured densities and X-ray structure factors in substantially better agreement compared to state-of-the-art models trained only on inorganic materials data. Using UMA-OMol, we further analyze systematic trends in solvation structure as a function of cation identity, anion chemistry, salt concentration, and solvent topology. We observe that increasing system temperature amplifies the heterogeneity within the solvation environment, perturbing cation–solvent interactions and promoting the formation of contact ion pairs (CIPs). Moreover, subtle variations in the solvent topology of glyme-based electrolytes cause pronounced changes in ion correlations and solvation structure. The experimental agreement and microscopic insights shown here position OMol25-trained MLIPs as a practical route to predictive, high-throughput electrolyte simulations beyond the limits of classical force fields and direct DFT molecular dynamics, serving as a powerful tool for accelerating the design of next-generation Na-ion battery electrolytes and beyond.

MLIPs↗

DOE OSTI2010

PARAMETRIC TENSION BETWEEN EVEN AND ODD MULTIPOLE DATA OF THE WMAP POWER SPECTRUM: UNACCOUNTED CONTAMINATION OR MISSING PARAMETERS?

There exists power contrast in even and odd multipoles of the WMAP power spectrum at low and intermediate multipole ranges. This anomaly is explicitly associated with the angular power spectrum, which is heavily used for cosmological model fitting. Having noted this, we have investigated whether even (odd) multipole data set is individually consistent with the WMAP concordance model. Our investigation shows that the WMAP concordance model does not make a good fit for even (odd) multipole data set, which indicates parametric tension between even and odd multipole data set. Noting that tension is highest in primordial power spectrum parameters, we have additionally considered a running spectral index, but found that tension increases to even a higher level. We believe these parametric tensions may be indications of unaccounted contamination or imperfection of the model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗