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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2025

The Persistent Challenge of Data Locality in the Post-Exascale Era

The era of exascale computing, exemplified by systems like Frontier achieving exaflop-level performance, marks a milestone. However, the quest for sheer compute power leads to strong imbalance in system design. Hence, scaling advancements in memory, network bandwidth, and storage are also necessary and pose challenges, with a crucial need to address data locality issues. This article underscores the fundamental importance of data locality as a key abstraction for optimizing application performance. Despite notable software solutions, the growing complexity of parallelism and memory hierarchy demands performance-portable data locality solutions across diverse computing platforms. Additionally, the article revisits data locality aspects, covering hardware considerations, application perspectives, software stack abstractions, and tool support. It concludes with insights into data locality challenges and opportunities, emphasizing the ongoing significance of collaborative research for progress in this critical issue.

Unat, Didem [Koc University, Istanbul (Turkey)] (O↗
DOE OSTI2022

Advances in Beam Dynamics at Nuclear Physics Accelerator Facilities

Beam dynamics of particle accelerators is a rich subfield that enables accelerators to be used in pursuit of fundamental topics in particle physics in increasingly complex ways. The field is constantly evolving as new and advanced accelerators push the limits of energy, luminosity, and accelerated species. This talk will cover some recent beam dynamics developments for future operation of DOE nuclear physics user facilities, including upgrade options for Jefferson Lab's 12 GeV CEBAF. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC05-06OR23177.

Sy, Amy↗
DOE OSTI2023

Lawrence Livermore National Laboratory Experimental Test Site 300 (S300): S300 Roadway Improvements - 817 Complex Soil Sampling and Analysis Plan, Addendum 1 (June 2023)

The purpose of this addendum is to amend and update the S300 Roadway Improvements – 817 Complex [project] Soil Sampling and Analysis Plan (SAP) dated May 2023. Field activities to implement the SAP were completed in May 2023 except for SB-17. SB-17 is therefore included in this addendum. In addition, this addendum amends the SAP by covering an expanded scope of work and project limits. The project limits have been expanded to include areas around Building 818. Sampling at the expanded project area is addressed in this addendum by two additional borings for geotechnical and environmental analyses. The project area consists of the access gate and existing access roads for the Process Area complex. Excavation depths are anticipated to be no deeper than 5 feet from current grade. None of the proposed disturbance areas are within known areas of contamination or mapped controlled excavation area (LLNL 2008). Therefore, this addendum proposes a sampling spacing in the vicinity of Building 818 of about 172 feet (Tier 2) in accordance with the Soil Screening and Management Plan (LLNL 2022). The information contained in this addendum supersedes the May 2023 SAP. However, this addendum only addresses elements of the May 2023 SAP that were modified. Elements of the May 2023 SAP that have not been modified are relevant and will remain in effect.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

AmeriFlux US-xTA NEON Talladega National Forest (TALL)

This is the AmeriFlux version of the carbon flux data for the site US-xTA NEON Talladega National Forest (TALL). Site Description - The TALL terrestrial field site covers 5300 hectares within the larger Oakmulgee District of the Talladega National Forest (475,000 hectares) in west-central Alabama. TALL is located within the Gulf Coastal Plain which is the dominant physiographic province (52%) of NEON's Domain 8: Ozarks Complex. It is also where the upper coastal plain gives rise to the Appalachian foothills. The lands of this region are rich a mosaic of forest types and habitats. Steep ridges to rolling hills fading to hardwood bottoms make up the diversity of forest conditions found in Oakmulgee. While known for its longleaf forests, over 40% of Oakmulgee is covered with a mixture of hardwoods and wetlands.

Network), NEON (National Ecological Observatory↗
DOE OSTI2023

AmeriFlux FLUXNET-1F US-xTA NEON Talladega National Forest (TALL)

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xTA NEON Talladega National Forest (TALL). This is the FLUXNET version of the carbon flux data for the site US-xTA NEON Talladega National Forest (TALL) produced by applying the standard ONEFlux (1F) software. Site Description - The TALL terrestrial field site covers 5300 hectares within the larger Oakmulgee District of the Talladega National Forest (475,000 hectares) in west-central Alabama. TALL is located within the Gulf Coastal Plain which is the dominant physiographic province (52%) of NEON's Domain 8: Ozarks Complex. It is also where the upper coastal plain gives rise to the Appalachian foothills. The lands of this region are rich a mosaic of forest types and habitats. Steep ridges to rolling hills fading to hardwood bottoms make up the diversity of forest conditions found in Oakmulgee. While known for its longleaf forests, over 40% of Oakmulgee is covered with a mixture of hardwoods and wetlands.

Network), NEON (National Ecological Observatory↗
DOE OSTI2020

Example Evaluation of a Representative Heat Pipe Test Article Design for Structural Acceptability using ASME Design Rules

This report describes a design analysis of a test article mimicking a core block of a heat-pipe mi-croreactor using the ASME Boiler & Pressure Vessel Code Section III, Division 5, Subsection HB, Subpart B rules. These rules cover the design and construction of elevated temperature nu-clear reactor structural components, like the core block of a heat-pipe microreactor emulated by the test article. The purposes of the report are to: (1) provide a step-by-step example of applying the ASME rules to a reasonable core block geometry and corresponding loading conditions, (2) to provide design feedback on the test article, and (3) to evaluate the ASME rules for use in the design of complex heat-pipe microreactor components. The test article design has a relatively short ASME design life, limited by high thermal stresses. The current ASME rules are adequate for evaluating the core block component designs, though they could be optimized to increase the design efficiency and reduce the amount of designer/analyst time required to execute the design process. The report covers both the current, 2019 edition ASME rules and modified, currently unapproved, rules designed to improve the design process for components with complex geometries and high secondary stresses, like the core block test article.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Census of the Young Stellar Population in the Galactic H ii Region Sh2-242

We present here identification and characterization of the young stellar population associated with an active star-forming site Sh2-242. We used our own new optical imaging and spectroscopic observational data, as well as several archival catalogs, e.g., Pan-STARRS 1, Gaia DR2, IPHAS, Wide-field InfraRed Camera, 2MASS, and Spitzer. Slit spectroscopic results confirm the classification of the main ionizing source BD+26 980 as an early-type star of spectral type B0.5 V. The spectrophotometric distance of the star is estimated as 2.08 ± 0.24 kpc, which confirms the source as a member of the cluster. An extinction map covering a large area (diameter ∼50′) is generated with H and K photometry toward the region. From the map, three distinct locations of peak extinction complexes (A {sub V} ≃ 7–17 mag) are identified for the very first time. Using the infrared color excess, a total of 33 Class I and 137 Class II young objects are classified within the region. The IPHAS photometry reveals classification of 36 Hα emitting sources, which might be class II objects. Among 36 Hα emitting sources, 5 are already identified using infrared excess emission. In total, 201 young objects are classified toward S242 from this study. The membership status of the young sources is further windowed with the inclusion of parallax from the Gaia DR2 catalog. Using the optical and infrared color–magnitude diagrams, the young stellar objects are characterized with an average age of ∼1 Myr and masses in the range 0.1–3.0 M {sub ☉}. The census of the stellar content within the region is discussed using combined photometric and spectroscopic data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

International collaboration in disposal research: comparative modeling of coupled processes in the DECOVALEX project

Abstract. This presentation gives an overview of an international research collaboration for advancing the understanding and modeling of coupled thermo-hydro-mechanical-chemical (THMC) processes in geological systems. The creation of the international DECOVALEX project, now running for more than 25 years, was motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. DECOVALEX emphasizes joint analysis and comparative modeling of state-of-the-art field and laboratory experiments, across a range of host rock options and repository designs. Participating research teams are from radioactive waste management organizations, national research institutes, regulatory agencies, universities, and consulting groups, providing a wide range of perspectives and solutions to these complex problems. The presentation provides examples of the research contributions made collectively in past DECOVALEX tasks and also touches on the unique modeling challenges tackled in the ongoing project phase, referred to as DECOVALEX-2023. The current phase comprises 17 partner organizations, about 50 modeling teams, and 7 modeling tasks, which cover a broad portfolio from fundamental studies on gas migration to full-scale in situ heater experiments in different host rocks to performance assessment studies. Together, these examples illustrate that the insight and scientific knowledge gained within the DECOVALEX project would not have been possible if one group had studied these complex THMC modeling challenges alone rather than within a truly collaborative setting.

Birkholzer, Jens T.↗
DOE OSTI2024

Numerical Simulation and Experimental Comparison of System Analysis Module 1D Mixing Model for Cold Shock Transients in the Gallium Thermal-Hydraulic Mixing Facility

Abstract Liquid metals are being investigated as coolants in many advanced reactor designs because of their high thermal conductivity and effectiveness at high temperatures. However, they often pose challenges to reactor operation and safety because of the complex thermal mixing and stratification in the plenum of pool-type reactor designs. The advanced system analysis code System Analysis Module (SAM) currently under development at Argonne National Laboratory aims to develop and implement thermal mixing models to accurately capture these complex thermal fluid behaviors. In this study, the SAM thermal mixing model was compared against experimental data from the Gallium Thermal-Hydraulic Experiment facility, a scaled liquid metal test facility that uses gallium as a surrogate fluid to investigate the stratification and thermal mixing of low-Prandtl-number fluids in the upper plenum of a liquid metal-cooled reactor. Two cold shock transient cases were used: one with stable stratified flow (Ri = 32) and one with stronger thermal mixing (Ri = 0.5). The resultant temperatures were then compared with the experimental temperatures over the entire plenum to assess the ability of the mixing models to capture the thermal behavior and to better correspond mixing parameters to various flow scenarios. Generally, the zero-dimensional mixing model was more capable of capturing the bulk temperature of the component modeled assuming that an accurate mass flow rate was provided, but it was inherently unable to capture thermal gradients in space. The one-dimensional mixing model was capable of capturing that the thermal gradients provided accurate selection of the mixing coefficients. Further, the temperature at the outlet junction was compared over time for each of the mixing models with the recorded experimental temperature. The implemented mixing models demonstrated the ability to effectively capture the overall thermal behavior for stronger mixing scenarios but struggled with more stably stratified flows. It was found that a system analysis code's covering of the entire range of different operating conditions still remains a challenging task, and it is suggested that further model and closure improvements are necessary to accurately capture complex thermal mixing and stratification phenomena.

stratification↗
DOE OSTI2022

Watershed Workflow: A toolset for parameterizing data-intensive, integrated hydrologic models

Integrated, distributed hydrologic models leverage advances in computational power and data accessibility to improve predictive understanding of the water cycle. While impressive advances in this area of environmental modeling have been accomplished, such models are still rarely used, partially because of difficulty integrating model and data. This research describes the release of Watershed Workflow version 1.2, a new library aiming to automate and enable complex workflows defining inputs to high resolution, integrated, distributed hydrologic models. Watershed Workflow provides tools enabling the discovery, acquisition, mapping, and coordination of watershed geometry, land cover, soil properties, and meteorological data. It enables the construction of unstructured meshes that incorporate this data, and provides tools for automating a “first” simulation on any watershed in the United States. We present the design of the workflow tool, and describe best practices for its usage, culminating in a final example from watershed specification to simulation at the Coweeta Hydrologic Laboratory.

Integrated hydrologic modeling↗
DOE OSTI2024

The plant cell wall—dynamic, strong, and adaptable—is a natural shapeshifter

Mythology is replete with good and evil shapeshifters, who, by definition, display great adaptability and assume many different forms—with several even turning themselves into trees. Cell walls certainly fit this definition as they can undergo subtle or dramatic changes in structure, assume many shapes, and perform many functions. In this review, we cover the evolution of knowledge of the structures, biosynthesis, and functions of the 5 major cell wall polymer types that range from deceptively simple to fiendishly complex. Along the way, we recognize some of the colorful historical figures who shaped cell wall research over the past 100 years. The shapeshifter analogy emerges more clearly as we examine the evolving proposals for how cell walls are constructed to allow growth while remaining strong, the complex signaling involved in maintaining cell wall integrity and defense against disease, and the ways cell walls adapt as they progress from birth, through growth to maturation, and in the end, often function long after cell death. We predict the next century of progress will include deciphering cell type–specific wall polymers; regulation at all levels of polymer production, crosslinks, and architecture; and how walls respond to developmental and environmental signals to drive plant success in diverse environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A Short-Term Solar Forecasting Platform Using a Physics-Based Smart Persistence Model and Data Imputation Method

Electrical energy plays vital role in our socio-economic activity and therefore ensuring the reliability of the electric grid, from the generation, transmission and distribution level is critical. In order to maintain the power system parameter viz., frequency, voltage, etc., optimally, balancing of generation and consumption is very much essential. However, solar energy is infirm power by nature this is due to cloud cover / other local phenomena. Hence, Photovoltaic (PV) power generation brings a significant challenge to the grid operator due to the variability of the solar energy. The complexity of this challenge in terms of planning and dispatch ability of PV resources, aggravates with the high penetration of solar energy into the electric grid. In this setting, reliable solar radiation forecasting models based on accurate and quality input data become essential. In order to develop a suitable model for predicting solar radiation, quality historical / real time measurement is also needed. Under this study NIWE and NREL jointly developed / tested short-term solar forecasting frameworks using a smart persistence and physics-based smart persistence models for intra-hour forecasting of solar radiation (PSPI) and benchmarked 9 different data imputation techniques in 15 Solar Radiation Resource Assessment (SRRA) stations, located at different parts of India. During any measurement campaign, due to various technical reasons, we may miss few observations. However, the missing observation often reduce the performance of any forecasting model. Therefore, suitable data imputation method would assist us to obtain continuous observation of solar radiation. A station-by-station and method-by-method analysis was carried out to understand the performance of each model. Based on our analysis, among all the data imputation methods, the Kalman data imputation method is better for Indian Weather condition. In addition, Kalman StructTS, Linear, Stine and Arima methods yield slightly inferior accuracy compared to Kalman, but outperform the other methods. The extended solar radiation data are used by solar forecasting models to provide the prediction of solar radiation at 15 SRRA stations. As far as short term forecasting model is concerned, the PSPI model outperforms the Smart Persistence model. However, the forecast error is increases with the forecasting horizon.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Evaluation of Atmospheric Boundary Layer Height From Wind Profiling Radar and Slab Models and Its Responses to Seasonality of Land Cover, Subsidence, and Advection

In this study, we evaluated the effect of land cover, atmospheric subsidence, and advection on the annual dynamics of atmospheric boundary layer (ABL) height from two contrasting sites. The first site is the Walker Branch forest, a deciduous forest of temperate climate, complex topography, and cloudy summers. The second site is the Sacramento-San Joaquin River Delta, a site of Mediterranean climate, flat terrain on a local scale, and clear summers. After testing a new algorithm to calculate ABL heights from 915 MHz radar wind profilers, we evaluated a hierarchy of three slab models to recreate the diurnal and annual patterns of ABL growth. We found that the lower ABL heights in the Delta, particularly during late summer, are driven by the combined effects of increased atmospheric subsidence and marine air advection. In both sites, the annual pattern of ABL height was strongly correlated to total daily incoming radiation, and in the Delta, the annual pattern of ABL height closely followed the seasonal patterns of sensible heat flux from a mosaic of different land covers. A land composite of latent and sensible heat fluxes obtained through a meso-network of eddy covariance measurements and the ECOsystem Spaceborne Thermal Radiometer Experiment on Space Station (ECOSTRESS) mission resulted in higher model skill, thus showing that land cover heterogeneity is an important driver of ABL growth. To conclude, model simulations show that in the Delta, restoring agricultural land to wetlands with large open water areas could result in a reduction of ABL height during those months with low subsidence and advection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces (FEDIS)

Here the well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution. An experiment using 1-year of data at the National Renewable Energy Laboratory's (NREL's) Solar Radiation Research Laboratory (SRRL) shows that the new model dramatically decreases the disparity between the solar radiation measurements by a Kipp and Zonen CM Pyranometer 22 (CMP22) and an IMT reference cell on a 1-axis tracking system. The solution in this paper can be widely used in scientific and engineering research, development, and applications wherever the Fresnel equations are used.

14 SOLAR ENERGY↗
DOE OSTI2024

Optical constants measurements of liquids for modeling aerosolized threats

Spectroscopic identification of aerosolized chemical threats is challenging due to the complex nature of the photon/particle interaction, as well as the diversity of possible particle sizes, morphologies, and compositions. Constructing a database of laboratory - measured transmittance spectra that covers each permutation is not practical. However, calculation of the spectra using the measured optical constants as a function of wavenumber, n(?) and k(?), for each of the liquids and/or solids composing the aerosol particles provides a viable alternative. These synthetic spectra (vis-à-vis laboratory-measured spectra) can be used to identify chemicals of interest and subtract out background interferents in field measurements. Using a well-established multiple pathlength approach, we measure the optical constants n/k for liquids that may be found as chemical species of interest or common background interferents aerosolized in plumes. These measurements are also used to generate several test case aerosol synthetic spectra.

Lockwood, Schuyler↗
DOE OSTI2022

FEDIS (The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces) [SWR-22-64]

The well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution.

Xie, Yu↗
DOE OSTI2026

An expanded registry of candidate cis -regulatory elements

Mammalian genomes contain millions of regulatory elements that control the complex patterns of gene expression. Previously, the ENCODE consortium mapped biochemical signals across hundreds of cell types and tissues and integrated these data to develop a registry containing 0.9 million human and 300,000 mouse candidate cis-regulatory elements (cCREs) annotated with potential functions. Here we have expanded the registry to include 2.37 million human and 967,000 mouse cCREs, leveraging new ENCODE datasets and enhanced computational methods. This expanded registry covers hundreds of unique cell and tissue types, providing a comprehensive understanding of gene regulation. Functional characterization data from assays such as STARR-seq, massively parallel reporter assay, CRISPR perturbation and transgenic mouse assays have profiled more than 90% of human cCREs, revealing complex regulatory functions. We identified thousands of novel silencer cCREs and demonstrated their dual enhancer and silencer roles in different cellular contexts. Integrating the registry with other ENCODE annotations facilitates genetic variation interpretation and trait-associated gene identification, exemplified by the identification of KLF1 as a novel causal gene for red blood cell traits. This expanded registry is a valuable resource for studying the regulatory genome and its impact on health and disease.

Moore, Jill E. [Univ. of Massachusetts, Worchester↗
DOE OSTI2023

Sterically attenuated electronic communication in cobalt complexes of meridional isoquinoline-derived ligands for applications in electrocatalysis

The ability to synthetically tune the ligand frameworks of redox-active molecules is of critical importance to the economy of solar fuels because manipulating their redox properties can afford control over the operating potentials of sustained electrocatalytic or photoelectrocatalytic processes. The electronic and steric properties of 2,2′:6′,2″-terpyridine (Terpy) ligand frameworks can be tuned by functional group substitution on ligand backbones, and these correlate strongly to their Hammett parameters. The synthesis of a new series of tridentate meridional ligands of 2,4,6-trisubstituted pyridines that engineers the ability to finely tune the redox potentials of cobalt complexes to more positive potentials than that of their Terpy analogs is achieved by aryl-functionalizing at the four-position and by including isoquinoline at the two- and six-positions of pyridine (Aryl-DiQ). Their cobalt complex syntheses, their electronic properties, and their catalytic activity for carbon dioxide (CO2) reduction are reported and compared to their Terpy analogs. The cobalt derivatives generally experience a positive shift in their redox features relative to the Terpy-based analogs, covering a complementary potential range. Although those evaluated fail to produce any quantifiable products for the reduction of CO2 and suffer from long-term instability, these results suggest possible alternate strategies for stabilizing these compounds during catalysis. We speculate that lower equilibrium association constants to the cobalt center are intrinsic to these ligands, which originate from a steric interaction between protons on the pyridine and isoquinoline moieties. Nevertheless, the new Aryl-DiQ ligand framework has been engineered to selectively tune homoleptic cobalt complexes’ redox potentials.

Chemistry↗