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DOE OSTI2020

Hydrologic Model Files (PRMS) for Historical Conditions in the East River Watershed, Colorado between 1987-2019

The data package contains model input and output file for the East River watershed (85 km2) located in the headwaters of the Colorado River. The model is the U.S. Geological Survey (USGS) Precipitation-Modeling Runoff System (PRMS) for the historical, or baseline, condition (1987-2019) to assess the efficiency of summer monsoon rains to generate streamflow. The finite difference grid resolution is 100 m with elevations resampled from the USGS National Elevation Dataset. LANDFIRE raster data is used to derive parameters of dominant cover type, summer and winter cover density, canopy interception characteristics for snow and rain and transmission coefficient for shortwave radiation. Climate forcing uses minimum and maximum daily temperature lapse rates defined by the two Snow Telemetry (SNOTEL) stations located in the vicinity of the East River adjusted for aspect. Schofield SNOTEL snowfall is spatially distributed using LiDAR derived snow depth observations from the Airborne Snow Observatory (ASO) flown 4 April 2016. Snow depths are converted to snow water equivalent based on ground surveys and density modeling. Rainfall is spatially distributed using the monthly Parameter-elevation Relationships on Independent Slopes Model 30-year monthly averages. Simulated solar radiation is calibrated to match weather station observations. Model verification of snow water equivalent (SWE) accumulation and ablation relies on the 2018 and 2019 ASO maps and weather station snow depth. The data package contains model input files in text format, model documentation in pfd and a readme.txt file to help users understand the file structure to run the program.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

DARMA-MPI Interoperability WBS 2.3.1.04 Milestone 15 (ECP Milestone Report)

DARMA (Distributed Asynchronous Resilient Models for Applications) is a runtime library developed as part of the the Sandia ATDM (Advanced Technology Development and Mitigation) program. DARMA supports applications within 2.2.5.03 ADNN03-ASC ATDM SNL Application, which includes a number of applications featuring dynamic physics which requires load balancing and asynchronous communication for high performance. We have implemented a modern C++ programming model that can enable dynamic, asynchronous communication on top of existing data structures from a serial or MPI code. DARMA development has occurred in parallel with a verification milestone for ATDM in FY18. For FY19, DARMA will impact ATDM by enabling the performance benefits of a dynamic runtime through only incremental changes to existing verified MPI codes. The results presented here demonstrate the DARMA development process for an MPI mini-app, showing a 3-4x improvement in performance for a challenging problem relative to the parent MPI code and coming within 25 percent of the theoretically optimal performance achievable from a perfect, fine-grained load balancer for most cases.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Fourteen Years of Energetic Neutral Atom Observations from IBEX

The Interstellar Boundary Explorer (IBEX) has been observing the outer heliosphere and its interactions with the very local interstellar medium (VLISM) via measurements of energetic neutral atoms (ENAs) for over 14 yr. We discovered the IBEX Ribbon—a structure completely unanticipated by any prior theory or model—that almost certainly resides beyond the heliopause in the VLISM. We also characterized the other major source of heliospheric ENAs, the globally distributed flux (GDF), produced largely in the heliosheath between the termination shock and heliopause. In this study, we make three major new contributions. First, we validate, provide, and analyze the most recent 3 yr of IBEX-Hi (0.5–6 keV FWHM) data (2020–2022) for the first time. Second, we link these observations to the prior 11 yr of observations, exploring long-term variations. Finally, we provide the first IBEX team-validated Ribbon/GDF separation scheme and separated maps. Because of the uncertainty in separating different line-of-sight integrated sources, we provide not just best guess (median) maps, but also maps with upper and lower reasonable values of Ribbon and GDF fluxes, along with bounding fluxes that add the uncertainties to the upper and lower values. This allows theories and models to be compared with a range of possible values that the IBEX team believes are consistent with data. These observations, along with the reanalysis of the prior 11 yr of IBEX-Hi data, provide new insights and even further develop our detailed understanding of the heliosphere’s interaction with the local interstellar medium unlocked by IBEX.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Quantifying the influences of spectral resolution on uncertainty in leaf trait estimates through a Bayesian approach to RTM inversion

The remote monitoring of plant canopies is critically needed for understanding of terrestrial ecosystem mechanics and biodiversity as well as capturing the short- to long-term responses of vegetation to disturbance and climate change. A variety of orbital, sub-orbital, and field instruments have been used to retrieve optical spectral signals and to study different vegetation properties such as plant biochemistry, nutrient cycling, physiology, water status, and stress. Radiative transfer models (RTMs) provide a mechanistic link between vegetation properties and observed spectral features, and RTM spectral inversion is a useful framework for estimating these properties from spectral data. However, existing approaches to RTM spectral inversion are typically limited by the inability to characterize uncertainty in parameter estimates. Here, we introduce a Bayesian algorithm for the spectral inversion of the PROSPECT 5 leaf RTM that is distinct from past approaches in two important ways: First, the algorithm only uses reflectance and does not require transmittance observations, which have been plagued by a variety of measurement and equipment challenges. Second, the output is not a point estimate for each parameter but rather the joint probability distribution that includes estimates of parameter uncertainties and covariance structure. We validated our inversion approach using a database of leaf spectra together with measurements of equivalent water thickness (EWT) and leaf dry mass per unit area (LMA). The parameters estimated by our inversion were able to accurately reproduce the observed reflectance (RMSE VIS = 0.0063, RMSE NIR-SWIR = 0.0098) and transmittance (RMSE VIS = 0.0404, RMSE NIR-SWIR = 0.0551) for both broadleaved and conifer species. Inversion estimates of EWT and LMA for broadleaved species agreed well with direct measurements (CV EWT = 18.8%, CV LMA = 24.5%), while estimates for conifer species were less accurate (CV EWT = 53.2%, CV LMA = 63.3%). To examine the influence of spectral resolution on parameter uncertainty, we simulated leaf reflectance as observed by ten common remote sensing platforms with varying spectral configurations and performed a Bayesian inversion on the resulting spectra. We found that full-range hyperspectral platforms were able to retrieve all parameters accurately and precisely, while the parameter estimates of multispectral platforms were much less precise and prone to bias at high and low values. We also observed that variations in the width and location of spectral bands influenced the shape of the covariance structure of parameter estimates. Lastly, our Bayesian spectral inversion provides a powerful and versatile framework for future RTM development and single- and multi-instrumental remote sensing of vegetation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Structural elucidation, and morphological and magnetic behavior evaluations, of low-temperature sintered, Ce-doped, nanostructured garnet ferrites

Highlights: • Ce{sub x}Gd{sub 3.5-x}Fe{sub 4.5}O{sub 12} were synthesized via sol gel self-combustion route. • Crystallite size was found in the range of 20–38 nm. • Morphology of Ce-Gd doped and undoped garnets were observed systematically. • Switching field distribution was calculated for further applications of the nanoferrites. • These garnets also have potential applications in microwave high frequency devices. - Abstract: Low-temperature sintered Ce{sub x}Gd{sub 3.5-x}Fe{sub 4.5}O{sub 12} (x = 0.0, 0.4, 0.8, 1.2, 1.6, 2.0 and 2.4) garnet ferrites were synthesized via a sol-gel self-combustion route. Phase, structure, morphology and magnetic investigations were done using FTIR, XRD, FESEM, and VSM, respectively. Single-phase structures of all Ce{sup 3+} substituted nano-sized garnet ferrites were confirmed through XRD. The crystallite size was decreased with Ce{sup 3+}incorporation. Relevant structural parameters such as site radii, bond lengths, ionic radii, and shared edges were calculated using XRD. The vibrational spectroscopy stretching band studies were also done using FTIR. The grain size and morphology were also analyzed using FESEM. The magnetic remanance, saturation, and coercivity were found to increase systematically with an increase in Ce{sup 3+} concentration in these garnets. Switching field distribution curves were also plotted using the first derivative of the demagnetization data from MH loops. The better magnetic properties of these nanogarnets suggest their use for miniaturization of the devices in various applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Detection of vapor nanobubbles by small angle neutron scattering (SANS)

Experiments using boiling water on untreated (roughness 100–300 nm) metal surfaces using small-angle neutron scattering (SANS) show the appearance of structures that are 50–70 nm in size when boiling is present. The scattering signal disappears when the boiling ceases, and no change in the signal is detected at any surface temperature condition below saturation. This confirms that the signal is caused by vapor nanobubbles. Two boiling regimes are evaluated herein that differ by the degree of subcooling (3–10 °C). A polydisperse spherical model with a log-normal distribution fits the SANS data well. In conclusion, the size distribution indicates that a large number of nanobubbles exist on the surface during boiling, and some of them grow into large bubbles.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Neutron Polarization Analysis for Biphasic Solvent Extraction Systems

Here we performed neutron polarization analysis (NPA) of extracted organic phases containing complexes, comprised of Zr(NO 3 ) 4 and tri-n-butyl phosphate, which enabled decomposition of the intensity distribution of small-angle neutron scattering (SANS) into the coherent and incoherent scattering components. The coherent scattering intensity, containing structural information, and the incoherent scattering compete over a wide range of magnitude of scattering vector, q, specifically when q is larger than q* ≈ 1/R g , where R g is the radius of gyration of scatterer. Therefore, it is important to determine the incoherent scattering intensity exactly to perform an accurate structural analysis from SANS data when R g is small, such as the aforementioned extracted coordination species. Although NPA is the best method for evaluating the incoherent scattering component for accurately determining the coherent scattering in SANS, this method is not used frequently in SANS data analysis because it is technically challenging. In this study, we successfully demonstrated that experimental determination of the incoherent scattering using NPA is suitable for sample systems containing a small scatterer with a weak coherent scattering intensity, such as extracted complexes in biphasic solvent extraction systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Fast and Accurate Support Vector Machines on Large Scale Systems

Support Vector Machines (SVM) is a supervised Machine Learning and Data Mining (MLDM) algorithm, which has become ubiquitous largely due to its high accuracy and obliviousness to dimensionality. The objective of SVM is to find an optimal boundary --- also known as hyperplane --- which separates the samples (examples in a dataset) of different classes by a maximum margin. Usually, very few samples contribute to the definition of the boundary. However, existing parallel algorithms use the entire dataset for finding the boundary, which is sub-optimal for performance reasons. In this paper, we propose a novel distributed memory algorithm to eliminate the samples which do not contribute to the boundary definition in SVM. We propose several heuristics, which range from early (aggressive) to late (conservative) elimination of the samples, such that the overall time for generating the boundary is reduced considerably. In a few cases, a sample may be eliminated (shrunk) pre-emptively --- potentially resulting in an incorrect boundary. We propose a scalable approach to synchronize the necessary data structures such that the proposed algorithm maintains its accuracy. We consider the necessary trade-offs of single/multiple synchronization using in-depth time-space complexity analysis. We implement the proposed algorithm using MPI and compare it with libsvm--- de facto sequential SVM software --- which we enhance with OpenMP for multi-core/many-core parallelism. Our proposed approach shows excellent efficiency using up to 4096 processes on several large datasets such as UCI HIGGS Boson dataset and Offending URL dataset.

Vishnu, Abhinav↗

DOE OSTI2023

Universal Utility Data Exchange (UUDEX): Information Exchange Models for Solar DER (Rev. 1)

This report describes how the Universal Utility Data Exchange (UUDEX) can encapsulate and exchange information about distributed energy resources (DER) within UUDEX-formatted JSON documents. It proposes to use the existing extensible markup language (XML) information exchange format described in IEEE Std 2030.5, IEEE Standard for Smart Energy Profile Application Protocol but not other information exchange provisions of IEEE 2030.5, rather, relying on equivalent mechanisms in UUDEX. This will allow adoption of the UUDEX exchanges with minimal changes to the structure of the information exchanged and will not require a modification to the UUDEX documentation if IEEE 2030.5 makes changes to the information models.

14 SOLAR ENERGY↗

DOE OSTI2023

Universal Utility Data Exchange (UUDEX): Information Exchange Models for Solar DER

42 ENGINEERING↗

DOE OSTI2026

Bridging Control and Deployment: A Cross-Layer Analysis of Scalable Building Cluster Control

Building cluster control has emerged as a promising approach for enabling flexible and coordinated operation of distributed building systems, yet its transition from pilot demonstrations to routine grid-interactive operation remains limited. This paper argues that this gap cannot be explained by control algorithms alone. Instead, it arises from interacting barriers in communication infrastructure, data and semantic interoperability, uncertainty management, stakeholder participation, market design, and policy support. Accordingly, the paper reviews both technical and non-technical barriers to building cluster control. Technical challenges include heterogeneous devices and protocols, communication latency and reliability, distributed decision-making, and uncertainty propagation across aggregated loads. Non-technical barriers include user participation, stakeholder coordination, incentive allocation, and data governance. Existing solution approaches are synthesized, including semantic interoperability frameworks, edge and hierarchical communication architectures, distributed and transactive control strategies, uncertainty-aware optimization, policy mechanisms, and market reforms. Based on this analysis, two research directions are identified: testing infrastructures that can evaluate control performance under realistic multi-building conditions, and abstraction methods that allow building clusters to interact with other energy sectors through standardized flexibility representations. Overall, the paper provides a structured review of how building cluster control can move from isolated demonstrations toward reproducible, market-compatible, and grid-relevant implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

Sensing the wavefront of x-ray free-electron lasers using aerosol spheres

Characterizing intense, focused x-ray free electron laser (FEL) pulses is crucial for their use in diffractive imaging. We describe how the distribution of average phase tilts and intensities on hard x-ray pulses with peak intensities of 10 21 W/m 2 can be retrieved from an ensemble of diffraction patterns produced by 70 nm-radius polystyrene spheres, in a manner that mimics wave-front sensors. Besides showing that an adaptive geometric correction may be necessary for diffraction data from randomly injected sample sources, the paper demonstrates the possibility of collecting statistics on structured pulses using only the diffraction patterns they generate and highlights the imperative to study its impact on single-particle diffractive imaging.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Thermal scattering law for structure-dependent-Doppler broadening in FLASSH

Traditional Doppler broadening methods assume that target nuclei velocities follow a Maxwell-Boltzmann distribution which inherently assumes that the atoms are a free gas or that their velocities are independent of each other. This approximation is reasonable at high target temperatures and high neutron energies. However, nuclei are not independent: the lattice temperature and chemical binding will define the atomic motion. The thermal scattering law (i.e., TSL or S(α,β)) is a material property which describes the chemical binding and temperature response in terms of available momentum and energy states. In the thermal energy range, this TSL will define the thermal scattering cross sections. In the resonance region, the TSL offers a first-principles description of the probability distribution function for the velocity of the target nuclei. Using the TSL in Doppler broadening captures the structure of the material consistently from the thermal range into the resonance cross sections. In this work, both traditional free-gas and precise TSL Doppler broadening methods for resonance cross section evaluation have been implemented within the Full Law Analysis Scattering System Hub (FLASSH). This framework provides a generalized formulation for evaluating low-lying resonance data and streamlines nuclear data processing methods. TSL data generated using ab initio lattice dynamics (AILD) can be used to broaden cross section libraries in ENDF format for high-fidelity input into reactor physics calculations. These capabilities are demonstrated for the lowest absorption resonances of {sup 238}U in UO{sub 2}, UC and UN. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

Measurement of Single Spin Asymmetry in 3 He↑(e, e'K ± )X from a Transversely Polarized 3 He Target

Spin-dependent observables are a powerful tool to probe the internal structure of the nucleon and to study the dynamics of the strong interaction. Experimental study of the nucleon spin structure has provided us with many exciting and often surprising results. The so-called "spin crisis" in the 1980s revealed the limitation of naive quark-parton models and led to a worldwide effort to study the nucleon spin structure. However, this effort has been focused mainly on the nucleon's longitudinal spin structure. Recently, when the pioneer work revealed the significant role that transverse spin plays in understanding the full structure of the nucleon and in understanding the dynamics of the strong interaction, the study of the transverse spin structure became the new focus of the worldwide effort. Jefferson Lab (JLab) is located at Newport News, VA, US. It is equipped with the continuous electron beam accelerator facility (CEBAF) and four experimental halls: A, B, C and D. The accelerator can provide a continuous electron beam (2 ns beam bunch) with high polarization (up to ~ 90%) and high current (up to ~ 200μA) for fixed target experiments in all experimental halls. Hall A consists of two standard high-resolution spectrometers (HRS): left HRS (LHRS) and right HRS (RHRS). Another spectrometer, the BigBite spectrometer, can be installed on request by certain experiments. The experiment E06-010 ("Transversity Experiment") at JLab Hall A is the first measurement of the transverse spin structure of the neutron using a transversely polarized 3 He target and a 5.89 GeV incident electron beam. The experiment measured target single spin asymmetries (SSA) and beam-target double-pin asymmetries (DSA) in semi-inclusive deep-inelastic scattering (SIDIS) and in deep-inelastic scattering (DIS) processes. It also collected inclusive hadron (pion, kaon and proton) production data parasitically. The scattered electrons were detected in the BigBite spectrometer with associated detectors while the hadrons were detected with the LHRS which had excellent particle identification capabilities. In this dissertation, the first measurement of target single spin asymmetries of charged kaons produced in semi-inclusive deep inelastic scattering of electrons off a transversely polarized 3 He target will be discussed. Both the Collins and Sivers moments, which are related to the nucleon transversity and Sivers distributions, respectively, are extracted over the kinematical range of 0.1 bj <0.4 for K + and K - production. While the Collins and Sivers moments for K+ are consistent with zero within the experimental uncertainties, both moments for K- favor negative values. The Sivers moments are compared to the theoretical prediction from a phenomenological fit to the world data. While the K + Sivers moments are consistent with the prediction, the K - results differ from the prediction at the 2-sigma level. The measurements of SSA and DSA in the inclusive hadron (pion, kaon, proton) production channels, with an average transverse momentum T >=0.64 GeV/c, will also be discussed. The asymmetries strongly depend on the flavor of hadron. The π + and π - asymmetries are opposite in sign, demonstrated a strong flavor dependency similar to what has been observed in polarized p ↑ +p collisions. These measurements have provided important inputs to the world's data set on the investigation of transverse spin structure of the nucleon. They also laid the foundation for the future high precision study of the subject in the 12-GeV JLab and a future electron-ion collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Probing Pore Size and Connectivity in Porous Silicas Using 13C MAS NMR Spectroscopy of Supercritical Methane

Measuring the pore size and pore-size distributions and exploring the fluid-exchange dynamics between different types of pores in porous materials remains a significant experimental challenge but is critical to understanding catalysis, chromatography, nutrient cycling, and a whole range of geochemical phenomena, including shale gas and tight gas extraction. Here, we present the results of 1D 13 C NMR and 2D exchange spectroscopy (EXSY) NMR investigations of a porous silica using supercritical methane (scCH 4 ) as a direct probe of pore size and fluid exchange between pore types. The results show that the 13 C chemical shift of scCH 4 adsorbed in nanometer-scale silica pores becomes more negative with increasing pore diameter, in agreement with trends reported for gas hydrates, zeolites, MOFs, and clays and other microporous (<10 nm pores) geochemical materials. These 13 C chemical shifts follow a natural log–linear trend with pore size in the vacuum-dried porous silicas studied here, allowing one to predict pore size based on the 13 C chemical shift in dry silica nanopores. The EXSY and 1D 13 C NMR results both show that CH 4 exchanges between pore and bulk fluid environments over rate scales from 0.01 to 1 kHz in vacuum-dried samples and that exchange dynamics must be considered when interpreting 13 C NMR of pore-adsorbed CH 4 . Introducing H 2 O to the system causes the 13 C chemical shift to become more negative with increasing H 2 O content as a result of H 2 O preferentially filling small pores, forcing CH 4 to occupy larger pores that are better connected to the bulk environment. Likewise, the 1D 13 C data show a decreased distribution of exchange rates between pore-adsorbed and bulk CH 4 in the presence of H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Pressure cells for in situ neutron total scattering: time and real-space resolution during deuterium absorption

In situ gas-loading sample holders for two-dimensionally arranged detectors in time-of-flight neutron total scattering experiments have been developed to investigate atomic arrangements during deuterium absorption using time and real-space resolution. A single-crystal sapphire container was developed that allows conditions of 473 K and 10 MPa hydrogen gas pressure. High-resolution transient measurements detected deuterium absorption by palladium that proceeded within a few seconds. A double-layered container with thick- and thin-walled vanadium allowed conditions of 423 K and 10 MPa hydrogen gas pressure. The deuterium occupation sites of a lanthanum–nickel–aluminium alloy are discussed in detail on the basis of real-space high-resolution data obtained from in situ neutron scattering measurements and reverse Monte Carlo structural modeling.

08 HYDROGEN↗

DOE OSTI2016

SU-F-T-122: 4Dand 5D Proton Dose Evaluation with Monte Carlo

Purpose: We evaluated uncertainties in therapeutic proton doses of a lung treatment, taking into account intra-fractional geometry changes, such as breathing, and inter-fractional changes, such as tumor shrinkage and weight loss. Methods: A Monte Carlo study was performed using four dimensional CT image sets (4DCTs) and weekly repeat imaging (5DCTs) to compute fixed RBE (1.1) and variable RBE weighted dose in an actual lung treatment geometry. The MC2 Monte Carlo system was employed to simulate proton energy deposition and LET distributions according to a thoracic cancer treatment plan developed with a 3D-CT in a commercial treatment planning system, as well as in each of the phases of 4DCT sets which were recorded weekly throughout the course of the treatment. A cumulative dose distribution in relevant structures was computed and compared to the predictions of the treatment planning system. Results: Using the Monte Carlo method, dose deposition estimates with the lowest possible uncertainties were produced. Comparison with treatment planning predictions indicates that significant uncertainties may be associated with therapeutic lung dose prediction from treatment planning systems, depending on the magnitude of inter- and intra-fractional geometry changes. Conclusion: As this is just a case study, a more systematic investigation accounting for a cohort of patients is warranted; however, this is less practical because Monte Carlo simulations of such cases require enormous computational resources. Hence our study and any future case studies may serve as validation/benchmarking data for faster dose prediction engines, such as the track repeating algorithm, FDC.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Model Development in MARMOT for High Burn-up Structure Formation

A phase field model for the formation of High Burn-up Structure (HBS) was developed and implemented in MARMOT. The model takes into consideration the chemical energy of gas atoms, interfacial energies of grain boundaries and bubble surfaces, and strain energy associated with dislocations, which renders the model capable of simulating the concurrent formation and growth of both bubbles and sub-grains. Moreover, in contrast to existing phase-field models of recrystallization, the current model makes no ad hoc or a priori assumptions for the nucleation rate or recrystallized grain size and shape. All the model parameters were quantified in terms of thermodynamic and kinetic properties. The model predicts a strong effect of magnitude and distribution of dislocation density, grain boundary energy, and bubble surface energy on the formation of sub-grains. The model results were shown to agree well with theoretical predictions. For polycrystalline UO 2 at 1200K, the recrystallized average grain size was found to be on the order of of 0.6-1.3 microns at a burn-up in the range of 98-105 GWD/tU. These values lie well within the range of reported data in literature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗