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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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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Scheduling and Performance of Asynchronous Tasks in Fortran 2018 with FEATS

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP (Hermanns in Parallel programming in Fortran 95 using openMP, 2002. School of Aeronautical Engineering, Universidad Politécnica de Madrid, España, 2011), explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI) (in A message-passing interface standard version 4.0, 2021. https://www.mpi-forum.org/docs/mpi-4.0/mpi40-report.pdf), or compiler-specific language extensions such as those provided by CUDA (Ruetsch and Fatica in CUDA Fortran for scientists and engineers: best practices for efficient CUDA Fortran programming, Elsevier, 2013). By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models (Numrich in Parallel programming with co-arrays, CRC Press, 2018, and Curcic in Modern Fortran: building efficient parallel applications, Manning Publications, 2020). Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. Further, the paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Discovery of nuclear isomers

Currently, 1917 nuclear isomers with half-lives longer than 100 ns have been discovered in 1310 different nuclides and 103 different elements. Here, while the physical properties of isomers have been compiled before, this is the first compilation of the isomer discoveries. For each isomer the reference, year, laboratory and country are documented.

Thoennessen, M. [Michigan State University, East L↗
DOE OSTI2020

A review of SWAT applications, performance and future needs for simulation of hydro-climatic extremes

Hydro-climatic extremes, such as droughts and floods, have most likely increased due to climatic change and could lead to severe impacts on socio-economic, structural and environmental sectors. With nearly 4000 publications, the Soil and Water Assessment Tool (SWAT) is clearly one of the most extensively used ecohydrological models worldwide. The model has been widely used for projecting the impacts of future hydro-climatic changes, but application for extreme streamflow conditions is still rarely reported. To date, SWAT application reviews have focused on compilations of SWAT studies for specific or relatively new applications such as eco-hydrological modelling, ecosystem services, sub-daily simulations, and pesticide fate and transport simulations. However, no existing SWAT review studies have focused on simulation of hydro-climatic extremes. Furthermore, this research aims to bridge this gap by compiling and reviewing the findings of studies reporting SWAT hydro-climatic extremes including highlighting the performance and future research needs. A total of 111 articles have been identified since 1999; most of these studies were conducted in the United States and China. These articles can be divided into extreme flow assessments, drought studies, flood studies, drought and flood studies, SWAT coupling with other models, and SWAT improvements. Most of the extreme performance assessment studies reported “satisfactory ”performance, with a particular emphasis on peak flow comparisons. Future research needs regarding this topic include: (1) a unified SWAT extreme performance assessment framework; (2) SWAT improvements that result in improved replication of peak and low flows; (3) reliability assessment of global and satellite products for SWAT extreme simulations; (4) bias correction of CMIP6 and regional climate projections; (5) comparison of SWAT + and SWAT for extreme flow simulations in different types of basins; (6) development of an extreme flow module within an overall SWAT modelling system; and (7) integration of artificial intelligence within SWAT modelling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Coal-based graphene oxide-like materials: A comprehensive review

Coal is the most abundant energy and hydrocarbon resource in the United States which has been primarily used for power generation. With the increasing retirement of coal power plants and transition to a low-carbon emission economy, the future use of coal will likely shift to a feedstock source for production of valuable materials for different applications. In this review, the latest research reported on production of graphene-like materials in a powder form from coal is compiled and discussed. Here, this review includes: 1) brief background information on graphene and related materials (GRM); 2) relevant material, resource, economic, and socioeconomic information regarding suitability of coal as a potential feedstock for production of GRM; 3) a summary of common approaches for coal upgrading for preparation of more suitable precursors for production of GRM; 4) a compilation and analysis of the reported routes and methods for preparation of GRM from coal and coal derivatives; and 5) reported potential applications of coal-based GRM.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A genome-scale phylogeny of the kingdom Fungi

Phylogenomic studies using genome-scale amounts of data have greatly improved understanding of the tree of life. Despite the diversity, ecological significance, and biomedical and industrial importance of fungi, evolutionary relationships among several major lineages remain poorly resolved, especially those near the base of the fungal phylogeny. To examine poorly resolved relationships and assess progress toward a genome-scale phylogeny of the fungal kingdom, we compiled a phylogenomic data matrix of 290 genes from the genomes of 1,644 species that includes representatives from most major fungal lineages. We also compiled 11 data matrices by subsampling genes or taxa from the full data matrix based on filtering criteria previously shown to improve phylogenomic inference. Analyses of these 12 data matrices using concatenation- and coalescent-based approaches yielded a robust phylogeny of the fungal kingdom, in which ~85% of internal branches were congruent across data matrices and approaches used. We found support for several historically poorly resolved relationships as well as evidence for polytomies likely stemming from episodes of ancient diversification. By examining the relative evolutionary divergence of taxonomic groups of equivalent rank, we found that fungal taxonomy is broadly aligned with both genome sequence divergence and divergence time but also identified lineages where current taxonomic circumscription does not reflect their levels of evolutionary divergence. Finally, our results provide a robust phylogenomic framework to explore the tempo and mode of fungal evolution and offer directions for future fungal phylogenetic and taxonomic studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Quantifying cover crop effects on soil health and productivity

The dataset presented here supports the research paper entitled “A calculator to quantify cover crop effects on soil health and productivity”. Soil health (sometimes used synonymously with soil quality) is a concept that describes soil as a living system to sustain plants, animals, and human. Soil physical, chemical, and biological properties, along with their interactions, are required to quantify soil health. The use of cover crops in agricultural rotations may enhance soil health, yet there has been little progress in understanding how external factors such as climate, soil type, and agronomic practices affect soil and cash crop responses. In response, this dataset compiles measurements from 281 studies and provides an analysis of field-measured changes in 38 soil health indicators due to cover crop usage. Environmental and background indicators were also compiled to assess how climatic and management practices affect soil and cash crop responses to cover crops, with specific categories including climate type (tropical, arid, temperate, and continental), soil texture (coarse, medium, and fine), cover crop type (legume, grass, multi-species mixture, and other), and cash crop type (corn, soybean, wheat, vegetable, corn-soybean rotation, corn-soybean-wheat rotation, and other). An unbalanced analysis of variation was used to determine the hierarchy of most to least important factors that affected responsiveness of each soil health indicator. Based on the hierarchy structure, a soil health calculator was then developed to quantify the response of 13 parameters – erosion, runoff, weed suppression, soil aggregate stability, leaching, infiltration, microbial biomass carbon, soil bulk density, soil organic carbon, soil nitrogen, microbial biomass nitrogen, cash crop yield, and saturated hydraulic conductivity – to cover crops. The presented data in the calculator report the mean change in parameter values based on all combinations of climate, soil texture, cover crop type, and cash crop type.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 2: Experimental determination of hydrogen isotopic equilibrium for ethane-H2 from 30 to 200 °C and propane-H2 from 75 to 200 °C

The stable isotopic compositions of light n-alkanes, including methane, ethane, and propane, are often used to identify the sources and thermal maturity of natural gas samples. Though stable isotopic compositions of these molecules are commonly assumed to be controlled by kinetic isotope effects, recent studies have proposed both carbon and hydrogen isotopic equilibrium may also occur in some samples. Assessing whether samples are in isotopic equilibrium requires knowledge of light alkane equilibrium fractionation factors over geologically relevant temperatures for formation and storage (up to ∼300 °C). In this study, we report experimental results of hydrogen isotopic equilibrium between ethane and H2 from 30 to 200 °C and propane and H2 from 75 to 200 °C. We compare these results with high-level theoretical calculations and provide a preferred polynomial fit to describe equilibrium fractionation factors. Comparison of these fractionation factors with a compilation of ∼500 compiled environmental gas samples supports the proposal that many (∼50%) of these natural gas samples exhibit hydrogen isotopic compositions consistent with having formed in or attained methane-ethane-propane hydrogen isotopic equilibrium over geologically relevant temperatures for formation and storage (50–300 °C).

Turner, Andrew C↗
DOE OSTI2024

Geothermal play fairway analysis, part 1: Example from the Snake River Plain, Idaho

The Snake River Plain (SRP) volcanic province overlies the track of the Yellowstone hotspot, a thermal anomaly that extends deep into the mantle. Most of the area is underlain by a basaltic volcanic province that overlies a mid-crustal intrusive complex, which in turn provides the long-term heat flux needed to sustain geothermal systems. Previous studies have identified several known geothermal resource areas within the SRP. For the geothermal study presented herein, our goals were to: (1) adapt the methodology of Play Fairway Analysis (PFA) for geothermal exploration to create a formal basis for its application to geothermal systems, (2) assemble relevant data for the SRP from publicly available and private sources, and (3) build a geothermal PFA model for the SRP and identify the most promising plays, using GIS-based software tools that are standard in the petroleum industry. The study focused on identifying three critical resource parameters for exploitable hydrothermal systems in the SRP: heat source, reservoir and recharge permeability, and cap or seal. Data included in the compilation for heat source were heat flow, distribution and ages of volcanic vents, groundwater temperatures, thermal springs and wells, helium isotope anomalies, and reservoir temperatures estimated using geothermometry. Reservoir and recharge permeability was inferred from the analysis of stress orientations and magnitudes, post-Miocene faults, and subsurface structural lineaments based on magnetics and gravity data. Data for cap or seal included the distribution of impermeable lake sediments and clay-seal associated with hydrothermal alteration below the regional aquifer. These data were used to compile Common Risk Segment maps for heat, permeability, and seal, which were combined to create a Composite Common Risk Segment map for all southern Idaho that reflects the risk associated with geothermal resource exploration and identifies favorable resource tracks. Our regional assessment indicated that undiscovered geothermal resources may be located in several areas of the SRP. Two of these areas, the western SRP and Camas Prairie, were selected for more detailed assessment, during which heat, permeability, and seal were evaluated using newly collected field data and smaller grid parameters to refine the location of potential resources. These higher resolution assessments illustrate the flexibility of our approach over a range of scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study

Density functional theory calculations are performed to explore the binding between He and alloying solutes, impurities, and transmutation products expected in neutron irradiated nanostructured ferritic alloys (NFAs), here 14YWT is taken as an example. Elements that exhibit significant binding (attraction) with an interstitial He are Y (binding energy = 0.46 eV), Mg (0.32), O (0.33), Ti (0.16), and C (0.15). Those that provide significant binding to a substitutional He are O (1.44), Y (1.24), N (0.73), H (0.56), Mg (0.52), Ti (0.34), Si (0.34), C (0.33), Al (0.32), Ni (0.26), Ta (0.23), and Mn (0.16). The presence of these elements in Fe matrix could reduce the transport of He towards oxide particles, dislocations, and internal boundaries, and could promote He bubble nucleation in the matrix. For convenience, we compile existing binding energy data of He with He n and He n V (He-vacancy) clusters. Dissociation pathway analysis reveals that, in general, the most likely dissociation of a He n V cluster is by a sequential emission of individual He atoms. Furthermore, larger bubbles are more prone to dissociation than smaller ones. In addition, we estimate the binding energy (segregation energy) of He in bulk Y 2 Ti 2 O 7 (YTO) single crystal, YTO/Fe interface, and YTO particle embedded in Fe, with respect to interstitial He in Fe, from existing formation energies of He in these structures. We also compile available data of He binding with Fe self-interstitial atom (SIA), SIA clusters, and edge and screw dislocations. Note that given the absence of DFT data, the binding with SIA clusters and dislocations are gathered from simulations with empirical potentials. Finally, the data presented in this paper is important to inform multiscale simulations of He bubble accumulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nuclear Data Sheets for A=245

Available information pertaining to the nuclear structure of ground and excited states for all known nuclei with mass numbers A=245 have been compiled and evaluated. In this work, the adopted level and decay schemes, as well as the detailed nuclear properties and configuration assignments based on experimental data, are presented for these nuclides. When there are insufficient data, expected values from systematics of nuclear properties and/or theoretical calculations are utilized. Unexpected or discrepant experimental results are also noted. Since the last evaluation, new rotational bands in 245 Pu have been observed to high spin from transfer reaction 244 Pu( 209 Bi, 208 Biγ) by 2014Ho16. While in 245 Am, the 249 Bk α decay measurements by 2013Ah03 added a new rotational band based on π3/2[521] configuration. The 245 Pu β - decay scheme is basically what was proposed in the late 60's and 47 γ rays have still not been placed. In 245 Cm, precise alpha energies and intensities were measured by 2015Ah03 in 249Cf α decay. Their reported alpha energies of the main α group were about 2 keV lower than in the previous evaluation. The spin and parity of the g.s. of 245 Es is still ambiguous as more detailed information on the decay is needed. With the production of 249 No via fusion evaporation reaction by groups in Dubna and GSI, it's alpha decay was studied and some properties of the daughter 245 Fm were published and included in this evalaution. Information on the other nuclides is scarce and not much has been investigated since the last evaluation. A summary and compilation of the discovery of the various nuclides in this mass region is given in: 2013Fr02 ( 245 Pu, 245 Am, 245 Cm, 245 Bk, 245 Cf), 2011Me01 ( 245 Es), and 2013Th02 ( 245 Md, 245 Fm).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

CLC: A cross-level program characterization method

Characterization of program execution plays a key role in performance improvement. There are numerous transformations applied to each step that a program takes on its lowering from source code to a compiler intermediate representation to machine language to microarchitecture-specific execution. The unpredictable benefit of each transformation step could lead a notionally superior algorithm to exhibit inferior performance once actually run, and it can be hard to discern which step in the transformation path contradicted the code developer’s assumptions. Conventional approaches to program-execution characterization consider the behavior after only a single one of those steps, which limits the information that can be provided to the user. To help address the issue of myopic views of program execution, this paper presents a novel cross-level characterization approach for understanding the behavior of program execution at different levels in the process of writing, compiling, and running a program. We show that this approach provides a richer view of the sources of performance gains and losses and helps identify program execution in a more accurate manner.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Laser ablation spectrometry for studies of uranium plasmas, reactor monitoring, and spent fuel safety

Nuclear security is one of the defining challenges of our time. Nuclear threats range from deliberate dispersal of radioactive material to contaminate the vital infrastructure to diversion and smuggling of special nuclear material for clandestine nuclear programs and nuclear terrorism, respectively. There is an associated need to develop and sustain the nuclear forensics capabilities, which requires the understanding of complex processes that occur in plasmas of nuclear materials. The area of nuclear safety has seen a resurgence of public interest, and there is a concomitant need to safely store used nuclear fuel and detect structural material failure in nuclear power systems, especially in innovative reactor designs envisioned for future adoption. Laser-produced plasmas are complicated extreme environments that can generate intense and rich, highly specific signatures of nuclear and radiological materials, which can then be explored in a wide range of applications. They include interdiction and rapid detection of nuclear materials, including their isotopic composition, detection over long distances, laboratory simulation of weapons effects, monitoring the condition of structural materials in dry cask storage containers, and novel instrumentation for nuclear power systems. We present a compilation of recent representative examples of the application of laser spectroscopy, and laser-induced breakdown spectroscopy in particular, to nuclear safety and security problems. A case is made that spectroscopic techniques based on laser-produced plasmas offer complementary, and sometimes unique, capabilities that motivate the continued exploration of their efficient production and understanding of the signatures they produce

(020.3260) Isotope shifts, (140.3440) Laser-induce↗
DOE OSTI2020

Iodine Immobilization by Materials through Sorption and Redox-Driven Processes: A Literature Review

Radioiodine-129 (129I) in the subsurface is mobile and limited information is available on treatment technologies. Scientific literature was reviewed to compile information on materials that could potentially be used to immobilize 129I through sorption and redox-driven processes, with an emphasis on ex-situ processes. Candidate materials to immobilize 129I include iron minerals, sulfur-based materials, silver-based materials, bismuth-based materials, ion exchange resins, activated carbon, modified clays, and tailored materials (metal organic frameworks (MOFS), layered double hydroxides (LDHs) and aerogels). Where available, compiled information includes material performance in terms of (i) capacity for 129I uptake; (ii) long-term performance (i.e., solubility of a precipitated phase); (iii) technology maturity; (iv) cost; (v) available quantity; (vi) environmental impact; (vii) ability to emplace the technology for in situ use at the field-scale; and (viii) ex situ treatment (for media extracted from the subsurface or secondary waste streams). Because it can be difficult to compare materials due to differences in experimental conditions applied in the literature, Part II of this review describes results of laboratory studies for selected materials using a standardized batch loading test.

Moore, Robert C.↗
DOE OSTI2026

A Unified Workflow for Sensitivity-Based Kinetic Analysis in Microkinetic Models

Degrees of rate control (DRC), apparent activation energies, and apparent reaction orders are established local sensitivity diagnostics for interpreting microkinetic models, but applying them routinely to large mechanisms often requires substantial reaction-specific bookkeeping, perturbation design, and postprocessing. Here, in this study, we present a unified derivative-based workflow that evaluates these quantities from a single compiled reaction-network model and target-rate definition. For any user-provided microkinetic model, the workflow compiles the mechanism into stoichiometrically consistent mass-action rate equations, solves the surface dynamics, and uses automatic differentiation to compute sensitivities with respect to rate constants, temperature, and gas partial pressures. By combining their calculations in the same framework, the workflow clearly demonstrates the relationships between different DRCs and the apparent activation energy. Using existing examples of propylene partial oxidation and methane oxidation on Pd(100), we verify expected transient redistribution of rate control, distinguish net Campbell DRCs from one-sided directional sensitivities, and show how apparent activation energy can be reconstructed either from one-sided DRCs or from state-based DRCs while critical mechanistic insights are obtained consistently. In the methane oxidation case, a pathway-subset test further illustrates how a simplified mechanism preserves key kinetic signatures of a full model, showing the potential of our user-friendly tool for model construction beyond kinetic analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure–Composition Relationships for Mg–Ni and Mg–Fe Olivine

Olivine is a dynamic and important mineral in the crust and mantle with relevance to processes important to climate change technology, such as geologic carbon storage and critical mineral recovery. In this work, we critically evaluated and compiled a new database of olivine diffraction data, lattice parameters, and composition to enable rapid Ni-Mg-Fe olivine composition determination. A compilation of olivine X-ray diffraction data and chemical compositions from both the literature and the International Centre for Diffraction Data (ICDD) powder database was assembled to plot both the forsterite-fayalite and forsterite-liebenbergite solid solution lines. Here we present an expanded dataset to delineate equations and relationships used for quantifying the correlations between olivine lattice parameters and chemical compositions in Mg 2 SiO 4 -Fe 2 SiO 4 (forsterite-fayalite) and Mg 2 SiO 4 -Ni 2 SiO 4 (forsterite-liebenbergite) olivine solid solution series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Collar Properties and Measurement Time Confer Minimal Bias Overall on Annual Soil Respiration Estimates in a Global Database

Abstract Measuring the soil‐to‐atmosphere carbon dioxide (CO 2 ) flux (soil respiration, R S ) is important to understanding terrestrial carbon balance and to forecasting climate change. Such measurements are frequently made using measurement collars permanently inserted into the soil surface. However, differences in measurement duration and frequency, as well as collar properties, may lead to biases in the estimation of annual R S . Using a newly updated global R S database (SRDB‐V5), we investigated the annual R S bias associated with five methodological factors: collar height, collar coverage area, collar insertion depth, measurement duration, and measurement frequency. We found that annual R S was negatively correlated with collar insertion depth, consistent with the idea that collar insertion cuts roots and thus reduces R S . Annual R S was also negatively related with collar height and collar coverage area, perhaps because uniform head‐space mixing is difficult to achieve in larger volume chambers; however, these effects were quantitatively small (bias of ~2% to 10% of mean R S ). We found no correlation of measurement duration or measurement frequency with annual R S . These findings suggest that variation in R S methodology generally introduces minimal bias overall. Therefore, compilations of minimally adjusted annual R S measurements provide a reliable resource for synthesis studies, global annual R S modeling, and investigation of how soil carbon responds to climate change.

Jian, Jinshi↗
DOE OSTI2023

Benchmarking quantum logic operations relative to thresholds for fault tolerance

Contemporary methods for benchmarking noisy quantum processors typically measure average error rates or process infidelities. However, thresholds for fault-tolerant quantum error correction are given in terms of worst-case error rates—defined via the diamond norm—which can differ from average error rates by orders of magnitude. One method for resolving this discrepancy is to randomize the physical implementation of quantum gates, using techniques like randomized compiling (RC). In this work, we use gate set tomography to perform precision characterization of a set of two-qubit logic gates to study RC on a superconducting quantum processor. We find that, under RC, gate errors are accurately described by a stochastic Pauli noise model without coherent errors, and that spatially correlated coherent errors and non-Markovian errors are strongly suppressed. We further show that the average and worst-case error rates are equal for randomly compiled gates, and measure a maximum worst-case error of 0.0197(3) for our gate set. Our results show that randomized benchmarks are a viable route to both verifying that a quantum processor’s error rates are below a fault-tolerance threshold, and to bounding the failure rates of near-term algorithms, if—and only if—gates are implemented via randomization methods which tailor noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GAHLS: an optimized graph analytics based high level synthesis framework

The urgent need for low latency, high-compute and low power on-board intelligence in autonomous systems, cyber-physical systems, robotics, edge computing, evolvable computing, and complex data science calls for determining the optimal amount and type of specialized hardware together with reconfigurability capabilities. With these goals in mind, we propose a novel comprehensive graph analytics based high level synthesis (GAHLS) framework that efficiently analyzes complex high level programs through a combined compiler-based approach and graph theoretic optimization and synthesizes them into message passing domain-specific accelerators. This GAHLS framework first constructs a compiler-assisted dependency graph (CaDG) from low level virtual machine (LLVM) intermediate representation (IR) of high level programs and converts it into a hardware friendly description representation. Next, the GAHLS framework performs a memory design space exploration while account for the identified computational properties from the CaDG and optimizing the system performance for higher bandwidth. The GAHLS framework also performs a robust optimization to identify the CaDG subgraphs with similar computational structures and aggregate them into intelligent processing clusters in order to optimize the usage of underlying hardware resources. Finally, the GAHLS framework synthesizes this compressed specialized CaDG into processing elements while optimizing the system performance and area metrics. Evaluations of the GAHLS framework on several real-life applications (e.g., deep learning, brain machine interfaces) demonstrate that it provides 14.27× performance improvements compared to state-of-the-art approaches such as LegUp 6.2.

97 MATHEMATICS AND COMPUTING↗