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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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NASA NTRS1990

PASS Spacecraft Antenna Technology Assessment

The purpose was to generate estimates of mechanical performance for the classes of spacecraft antenna under construction for application to the Personal Access Satellite System (PASS). These performance data are needed for the support of trade studies involving antenna system development. The classes of antenna considered included: (1) rigid non-deployable antenna structures; (2) mechanical deployable antenna concepts; (3) inflatable deployable antenna concepts; and (4) mesh deployable antenna concepts. The estimates of mechanical performance are presented in terms of structural weight and cost as a function of the reflector size. Estimates of aperture surface precision are presented for a few discrete antenna sizes. The range of reflector size is 1 to 4 meters for non-deployable structures and 2 to 8 meters for deployable structures. The range of reflector surface precision is lambda/30 to lambda/50 for 20 and 30 GHz, respectively.

Freeland, R. E.↗
NASA NTRS2004

Lunar and Planetary Science XXXV: Undergraduate Education and Research Programs, Facilities, and Information Access

The titles in this section include: 1) GRIDVIEW: Recent Improvements in Research and Education Software for Exploring Mars Topography; 2) Software and Hardware Upgrades for the University of North Dakota Asteroid and Comet Internet Telescope (ACIT); 3) Web-based Program for Calculating Effects of an Earth Impact; 4) On-Line Education, Web- and Virtual-Classes in an Urban University: A Preliminary Overview; 5) Modelling Planetary Material's Structures: From Quasicrystalline Microstructure to Crystallographic Materials by Use of Mathematica; 6) How We Used NASA Lunar Set in Planetary and Material Science Studies: Textural and Cooling Sequences in Sections of Lava Column from a Thin and a Thick Lava-Flow, from the Moon and Mars with Terrestrial Analogue and Chondrule Textural Comparisons; 7) Classroom Teaching of Space Technology and Simulations by the Husar Rover Model; 8) New Experiments (In Meteorology, Aerosols, Soil Moisture and Ice) on the New Hunveyor Educational Planetary Landers of Universities and Colleges in Hungary; 9) Teaching Planetary GIS by Constructing Its Model for the Test Terrain of the Hunveyor and Husar; 10) Undergraduate Students: An Untapped Resource for Planetary Researchers; 11) Analog Sites in Field Work of Petrology: Rock Assembly Delivered to a Plain by Floods on Earth and Mars; 12) RELAB (Reflectance Experiment Laboratory): A NASA Multiuser Spectroscopy Facility; 13) Full Text Searching and Customization in the NASA ADS Abstract Service.

Source record↗
NASA NTRS2014

SpaceCube v2.0 Space Flight Hybrid Reconfigurable Data Processing System

This paper details the design architecture, design methodology, and the advantages of the SpaceCube v2.0 high performance data processing system for space applications. The purpose in building the SpaceCube v2.0 system is to create a superior high performance, reconfigurable, hybrid data processing system that can be used in a multitude of applications including those that require a radiation hardened and reliable solution. The SpaceCube v2.0 system leverages seven years of board design, avionics systems design, and space flight application experiences. This paper shows how SpaceCube v2.0 solves the increasing computing demands of space data processing applications that cannot be attained with a standalone processor approach.The main objective during the design stage is to find a good system balance between power, size, reliability, cost, and data processing capability. These design variables directly impact each other, and it is important to understand how to achieve a suitable balance. This paper will detail how these critical design factors were managed including the construction of an Engineering Model for an experiment on the International Space Station to test out design concepts. We will describe the designs for the processor card, power card, backplane, and a mission unique interface card. The mechanical design for the box will also be detailed since it is critical in meeting the stringent thermal and structural requirements imposed by the processing system. In addition, the mechanical design uses advanced thermal conduction techniques to solve the internal thermal challenges.The SpaceCube v2.0 processing system is based on an extended version of the 3U cPCI standard form factor where each card is 190mm x 100mm in size The typical power draw of the processor card is 8 to 10W and scales with application complexity. The SpaceCube v2.0 data processing card features two Xilinx Virtex-5 QV Field Programmable Gate Arrays (FPGA), eight memory modules, a monitor FPGA with analog monitoring, Ethernet, configurable interconnect to the Xilinx FPGAs including gigabit transceivers, and the necessary voltage regulation. The processor board uses a back-to-back design methodology for common parts that maximizes the board real estate available. This paper will show how to meet the IPC 6012B Class 3A standard with a 22-layer board that has two column grid array devices with 1.0mm pitch. All layout trades such as stack-up options, via selection, and FPGA signal breakout will be discussed with feature size results. The overall board design process will be discussed including parts selection, circuit design, proper signal termination, layout placement and route planning, signal integrity design and verification, and power integrity results. The radiation mitigation techniques will also be detailed including configuration scrubbing options, Xilinx circuit mitigation and FPGA functional monitoring, and memory protection.Finally, this paper will describe how this system is being used to solve the extreme challenges of a robotic satellite servicing mission where typical space-rated processors are not sufficient enough to meet the intensive data processing requirements. The SpaceCube v2.0 is the main payload control computer and is required to control critical subsystems such as autonomous rendezvous and docking using a suite of vision sensors and object avoidance when controlling two robotic arms.

Xilinx FPGA↗
NASA NTRS1972

Interstellar propagation of galactic cosmic-ray nuclei 2 less than or equal to Z less than or equal to 8 in the energy range 10 to 1000 MeV per nucleon.

Analysis of the differential kinetic energy per nucleon spectra of galactic cosmic-ray He, Li, Be, B, C, N, and O with the University of Chicago cosmic-ray telescope on board the IMP-5 satellite in 1969-1970. The ratios He/(C + N + O) and (Li + Be + B)/(C + N + O) obtained from these spectra are found, within errors of about 20%, to be energy-independent over the energy range 10-1000 MeV per nucleon, and equal to about 15 and about 0.25, respectively. These results are compared with discrepancies existing among other measurements of these ratios, and with predictions of a class of steady-state models of cosmic-ray propagation which assume that Li, Be, and B are absent in cosmic-ray sources. The best fits for the present measurements are obtained for models with a source spectrum in the form of a power law in total energy per nucleon, but even these fits are outside the error limits at energies below 100 MeV per nucleon. In the context of the propagation models examined, it is concluded that the observed behavior of these ratios requires an additional mechanism operative at low energies. This mechanism may be adiabatic deceleration of cosmic rays in the solar wind. In order for this mechanism to be adiabatic deceleration, the deceleration in 1969 must have been such that particles observed at 10 to 20 MeV per nucleon had energies greater than 100 to 150 MeV per nucleon in the local interstellar space.

Mason, G. M.↗
NASA NTRS1980

High-resolution X-ray spectra of solar flares. IV - General spectral properties of M type flares

The spectral characteristics in selected narrow regions of the X-ray spectrum of class M solar flares are analyzed. High-resolution spectra in the ranges 1.82-1.97, 2.98-3.07, 3.14-3.24 and 8.26-8.53 A, which contain lines important for the determination of electron temperature and departure from ionization equilibrium, were recorded by spaceborne Bragg crystal spectrometers. Temperatures of up to 20,000,000 K are obtained from line ratios during flare rise phases in M as well as X flares, while in the decay phase the calcium temperature can be as low as 8,000,000 K, which is significantly lower than in X flares. Large nonthermal motions (on the order of 130 km/sec at most) are also observed in M as well as X flares, which are largest during the soft X-ray rise phase. Finally, it is shown that the method proposed by Gabriel and Phillips (1979) for detecting departures of electrons from Maxwellian velocity distributions is not sufficiently sensitive to give reliable results for the present data.

Feldman, U.↗
NASA NTRS2020

Huntsville Urban Development: Utilizing NASA Earth Observations to Evaluate Urban Tree Canopy and Land Surface Temperature for Green Infrastructure Development and Urban Heat Mitigation in Huntsville, AL

Huntsville, Alabama’s population has grown by approximately 11% since 2010, due in part to the city’s advancing engineering industry. Rapid urban growth negatively impacts the environment by decreasing tree canopy cover and increasing impervious surface cover, which can intensify the urban heat island effect. To examine the impacts of this urban growth on the environment, the team partnered with the City of Huntsville to utilize Landsat 5 Thematic Mapper (TM), Landsat 8 Operational Land Imager (OLI) and Thermal Infrared Sensor (TIRS), Terra Moderate Resolution Imaging Spectroradiometer (MODIS) and the International Space Station’s Global Ecosystems Dynamic Investigation (GEDI) and ECOsystem Spaceborne Thermal Radiometer Experiment on Space Station (ECOSTRESS). The team utilized these Earth observations in combination with ancillary datasets to create a suite of end products to assist in mitigating the effects of extreme heat due to urban expansion and tree canopy loss. Annual land surface temperature (LST) was calculated and land cover classes were derived through supervised and threshold classification methods to distinguish trees, other vegetation types, impervious surfaces, and water. From 2010 to 2019, LST increased approximately 4 °F for all census tracts within the city and the total amount of tree cover increased by approximately 3%. The findings will aid the city in future decision-making processes by indicating areas that would benefit from increased green infrastructure.

Greta Paris↗
NASA NTRS2020

Huntsville Urban Development: Utilizing NASA Earth Observations to Evaluate Urban Tree Canopy and Land Surface Temperature for Green Infrastructure Development and Urban Heat Mitigation in Huntsville, Alabama

Huntsville, Alabama’s population has grown by approximately 11% since 2010, due in part to the city’s advancing engineering industry. Rapid urban growth negatively impacts the environment by decreasing tree canopy cover and increasing impervious surface cover, which can intensify the urban heat island effect. To examine the impacts of this urban growth on the environment, the team partnered with the City of Huntsville to utilize Landsat 5 Thematic Mapper (TM), Landsat 8 Operational Land Imager (OLI) and Thermal Infrared Sensor (TIRS), Terra Moderate Resolution Imaging Spectroradiometer (MODIS) and the International Space Station’s Global Ecosystems Dynamic Investigation (GEDI) and ECOsystem Spaceborne Thermal Radiometer Experiment on Space Station (ECOSTRESS). The team utilized these Earth observations in combination with ancillary datasets to create a suite of end products to assist in mitigating the effects of extreme heat due to urban expansion and tree canopy loss. Annual land surface temperature (LST) was calculated and land cover classes were derived through supervised and threshold classification methods to distinguish trees, other vegetation types, impervious surfaces, and water. From 2010 to 2019, LST increased approximately 4 °F for all census tracts within the city and the total amount of tree cover increased by approximately 3%. The findings will aid the city in future decision-making processes by indicating areas that would benefit from increased green infrastructure.

Greta Paris↗
DOE OSTI2023

SAS4A/SASSYS-1 Commercial Grade Dedication Example Report for a Generic Sodium Pool-Type Fast Reactor Application

In the U.S., a key component of the commercialization of advanced reactors is completion of a license application, which must ultimately be approved by the Nuclear Regulatory Commission (NRC). The approval of the license application by the NRC is contingent on satisfactory demonstration of the design basis and the response of the advanced reactor design to transient and accident scenarios using accepted codes and methods. This report describes the qualification and dedication requirements that the advanced reactor safety analysis system software SAS4A/SASSYS-1 are expected to need to fulfill to be used for sodium-cooled pool-type fast reactor licensing. The qualification and dedication requirements are identified through performance critical characteristics and evaluation model acceptance criteria representative of the advanced reactor design considered for licensing. This document captures, additionally, the verification process developed to demonstrate that the software fulfills the qualification and dedication requirements for a generic sodium-cooled pool-type fast reactor as part of the commercial grade dedication process. Like most software that has primarily existed in the research and development space, the most significant challenge facing SAS4A/SASSYS-1 for use in a licensing framework is the availability of a documentation basis describing the code pedigree. SAS4A/SASSYS-1 has been used for licensing of the fast flux test facility (FFTF) and the JOYO sodium-cooled fast reactor in Japan, as well as the design of the CRBR Plant. However, the historical verification and validation (V&V) activities supporting SAS4A/SASSYS-1 development do not align with modern software quality assurance (SQA) and V&V requirements. Two approaches to use of SAS4A/SASSYS-1 in a commercial licensing framework have been identified: commercial-grade dedication (CGD) and software qualification. The methods and requirements prescribed in the ASME NQA-1-2008/2009 Standard and Regulatory Guide 1.203 on the evaluation model development and assessment process (EMDAP) have been used as guidance to define the CGD and qualification processes, respectively. A qualification and dedication requirements matrix has been developed which utilizes fundamental software verification. In this process, software verification is defined as a software quality process aimed at defining software requirement specifications, developing software design documentation, and performing and documenting acceptance testing of the code against requirements. A key element of software qualification and dedication includes determination of software acceptance with respect to critical characteristics relevant to the functional requirements of the software. To assist with identification of cross-cutting transient phenomena and functional requirements, domestic SFR vendor designs have been reviewed to identify a reference SFR design. For this report, the reference design is defined as a pool-type reactor with metal alloy fuel, a liquid-metal intermediate heat transport system, and passive decay heat rejection systems. Given this reference, a series of high-level cross-cutting phenomena was identified for a general class of single-fault undercooling or reactivity insertion transients that scopes the design basis space, with the goal of assisting with prioritization of documentation development efforts for key transient models in SAS: 1) Reactivity feedback response prior to scram; 2) System-wide thermal inertia; 3) Transition in natural circulation flow regime in heat removal systems; 4) Decay heat generation; 5) Steady-state fuel characterization; 5) Clad/fuel behavior at elevated temperatures; 6) Point kinetics and decay heat; 7) Pump coastdown behavior; 8) Core flow redistribution in loss of forced convection; 9) Pool stratification. As a demonstration of CGD of SAS4A/SASSYS-1 for a sodium pool reactor, a software qualification and dedication gap analysis as it relates to code documentation has been performed. This effort leverages the framework established as part of the SAS4A/SASSYS-1 SQA Program. This CGD demonstration provides a framework that vendors can build upon to demonstrate the applicability of the SAS4A/SASSYS-1 software for licensing a sodium-cooled pool-type fast reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2012

ERA's Open Rotor Studies Including Shielding for Noise Reduction

The Open Rotor is a modern version of the UnDucted Fan (UDF) that was flight tested in the late 1980's through a partnership between NASA and General Electric (GE). Tests were conducted in the 9' x 15' Low Speed Wind Tunnel and the 8' x 6' Supersonic Wind Tunnel starting in late 2009 and completed in early 2012. Aerodynamic and acoustic data were obtained for takeoff, approach and cruise simulations. GE was the primary partner, but other organizations were involved such as Boeing and Airbus who provided additional hardware for fuselage simulations. This test campaign provided the acoustic and performance characteristics for modern open rotor blades designs." NASA and GE conducted joint systems analysis to evaluate how well new blade designs would perform on a B737 class aircraft, and compared the results to an advanced higher bypass ratio turbofan." Acoustic shielding experiments were performed at NASA GRC and Boeing LSAF facilities to provide data for noise estimates of unconventional aircraft configurations with Open Rotor propulsion systems." The work was sponsored by NASA's aeronautics programs, including the Subsonic Fixed Wing (SFW) and the Environmentally Responsible Aviation (ERA) projects."

Van Zante, Dale↗
DOE OSTI2026

Soft symmetries of topological orders

(2+1)D topological orders possess emergent symmetries given by a group $\text{Aut}(\mathcal{C})$, which consists of the braided tensor autoequivalences of the modular tensor category $\mathcal{C}$ that describes the anyons. In this paper we discuss cases where $\text{Aut}(\mathcal{C})$ has elements that neither permute anyons nor are associated to any symmetry fractionalization but are still non-trivial, which we refer to as soft symmetries. We point out that one can construct topological defects corresponding to such exotic symmetry actions by decorating with a certain class of gauged SPT states that cannot be distinguished by their torus partition function. This gives a physical interpretation to work by Davydov on soft braided tensor autoequivalences. This has a number of important implications for the classification of gapped boundaries, non-invertible spontaneous symmetry breaking, and the general classification of symmetry-enriched topological phases of matter. Here, we also demonstrate analogous phenomena in higher dimensions, such as (3+1)D gauge theory with gauge group given by the quaternion group $Q_8$.

Gauge theory techniques↗
DOE OSTI2024

Diverse PFAS produce unique transcriptomic changes linked to developmental toxicity in zebrafish

Per- and polyfluoroalkyl substances (PFAS) are a widespread and persistent class of contaminants posing significant environmental and human health concerns. Comprehensive understanding of the modes of action underlying toxicity among structurally diverse PFAS is mostly lacking. To address this need, we recently reported on our application of developing zebrafish to evaluate a large library of PFAS for developmental toxicity. In the present study, we prioritized 15 bioactive PFAS that induced significant morphological effects and performed RNA-sequencing to characterize early transcriptional responses at a single timepoint (48 h post fertilization) after early developmental exposures (8 h post fertilization). Internal concentrations of 5 of the 15 PFAS were measured from pooled whole fish samples across multiple timepoints between 24–120 h post fertilization, and additional temporal transcriptomics at several timepoints (48–96 h post fertilization) were conducted for Nafion byproduct 2. A broad range of differentially expressed gene counts were identified across the PFAS exposures. Most PFAS that elicited robust transcriptomic changes affected biological processes of the brain and nervous system development. While PFAS disrupted unique processes, we also found that similarities in some functional head groups of PFAS were associated with the disruption in expression of similar gene sets. Body burdens after early developmental exposures to select sulfonic acid PFAS, including Nafion byproduct 2, increased from the 24–96 h post fertilization sampling timepoints and were greater than those of sulfonamide PFAS of similar chain lengths. In parallel, the Nafion byproduct 2-induced transcriptional responses increased between 48 and 96 h post fertilization. PFAS characteristics based on toxicity, transcriptomic effects, and modes of action will contribute to further prioritization of PFAS structures for testing and informed hazard assessment.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Infrared Astronomical Satellite /IRAS/ and Shuttle Infrared Telescope Facility /SIRTF/ - Implications of scientific objectives on focal plane sensitivity requirements

The full potential of infrared astronomy can be realized only through observations made with space-based telescopes cooled to cryogenic temperatures. The paper outlines the scientific mission, system description, and focal plane requirements for two cryogenic telescopes: the Infrared Astronomical Satellite (IRAS) and the Shuttle Infrared Telescope Facility (SIRTF). IRAS, a 60-cm superfluid-helium-cooled telescope system, will perform a one-year 8-120-micron IR sky survey; it will provide results of high reliability and sensitivity, produce the first complete survey data for the 30-120-micron region, and fill in missing portions (spectrally and spatially) of previous surveys short of 30 microns; its focal plane assembly is being designed to approach background-limited performance with an array of 62 discrete detectors. The SIRTF design will allow detailed follow-up studies in the 1-1000-micron range with a 116-160-cm observatory-class instrument. The Shuttle sortie capability introduces the unique SIRTF concept of an easily refurbishable or replaceable focal plane instrument complement in an orbiting cryogenic telescope.

Mccreight, C. R.↗
NASA NTRS2022

Maine Ecological Forecasting II: Identifying Forest Cover and Assessing Federally Endangered Atlantic Salmon Habitat in Maine Using Earth Observations

Major declines in Atlantic salmon (Salmo salar) populations have occurred alongside dam construction, shifting temperatures, and changing land use and land cover (LULC), restricting the last remaining wild population in the United States to Maine. In collaboration with the Maine Department of Marine Resources and the Downeast Salmon Federation, the NASA DEVELOP team utilized Earth observations to assess changes within critical salmon habitat. The team used the Landsat 5 Thematic Mapper (TM), Landsat 8 Operation Land Imager (OLI), Sentinel-2 MultiSpectral Instrument (MSI), and National Land Cover Database (NLCD) to refine historical LULC maps from 1985 to 2021. The team also used elevation data from the Shuttle Radar Topography Mission (SRTM) and IDRISI TerrSet Land Change Modeler to forecast LULC change to 2040. From Terra Moderate Resolution Imaging Spectroradiometer (MODIS) land surface temperature (LST) data, the team derived a time series, summer averages, and anomaly maps between 2000 and 2021. The team analyzed LST in relation to LULC classes, specifically forest cover type, and in-situ stream temperature from the Spatial Hydro-Ecological Decision System (EcoSHEDS). LULC trends from 1985 to 2021 revealed a net transition of coniferous forest to other classes, such as deciduous forest and developed land. The team found an association between warmer temperatures and a greater presence of developed and mixed forest classes per 10,000 acres across Maine. These visualizations and analyses will aid partners in identifying riparian locations with ideal or unfavorable habitat conditions to inform Atlantic salmon population recovery efforts.

Tony Bowman↗
DOE OSTI2024

Mathematics Integrated with Computer Science through Scratch: Curricular Modules for the Middle Grades

A project funded by the National Science Foundation, Computer Science Integrated with Mathematics in Middle Schools (CSIMMS) (DRL-1640039), brought middle-school mathematics teachers together with university computer science (CS) faculty and STEM education faculty to design, develop, and test curriculum modules in which CS is integrated into instruction for middle-school general-mathematics courses. The project developed integrated math/CS curriculum modules (for grades 6, 7, and 8), complete with student tasks and teacher materials to guide classroom implementation. Across the project, sixteen teachers from four middle schools representing different school contexts (both urban and suburban, serving students from a range of demographic and socioeconomic backgrounds) participated as members of the design team and trial testers of the math/CS modules. All modules underwent multiple years of testing and refinement, with extensive input from the teachers who co-designed and implemented them. Approximately 50-100 middle-school students participated in the classes of those who taught each year. The modules in this volume feature a range of models for integrating mathematics and computer science at the 6th and 7th grade levels. All modules foreground the teaching of grade-level mathematics content, with computer science functioning to motivate and/or reinforce these ideas.

Andrews larson, Christine↗
NASA NTRS2003

Radio and Hard X-Ray Images of High-Energy Electrons in an X-Class Solar Flare

We present the first comparison between radio images of high-energy electrons accelerated by a solar flare and images of hard X-rays produced by the same electrons at photon energies above 100 keV. The images indicate that the high-energy X-rays originate at the footpoints of the loops dominating the radio emission. The radio and hard X-ray light curves match each other well and are quantitatively consistent with an origin in a single population of nonthermal electrons with a power-law index of around 4.5-5. The high-frequency radio spectral index suggests a flatter energy spectrum, but this is ruled out by the X-ray spectrum up to 8 MeV.

White, S. M.↗
DOE OSTI2024

Development of (NO)Fe(N 2 S 2 ) as a Metallodithiolate Spin Probe Ligand: A Case Study Approach

The ubiquity of sulfur–metal connections in nature inspires the design of bi- and multimetallic systems in synthetic inorganic chemistry. Common motifs for biocatalysts developed in evolutionary biology include the placement of metals in close proximity with flexible sulfur bridges as well as the presence of π-acidic/delocalizing ligands. This Account will delve into the development of a (NO)Fe(N 2 S 2 ) metallodithiolate ligand that harnesses these principles. The Fe(NO) unit is the centroid of a N 2 S 2 donor field, which as a whole is capable of serving as a redox-active, bidentate S-donor ligand. Its paramagnetism as well as the ν(NO) vibrational monitor can be exploited in the development of new classes of heterobimetallic complexes. We offer four examples in which the unpaired electron on the {Fe(NO)} 7 unit is spin-paired with adjacent paramagnets in proximal and distal positions. First, the exceptional stability of the (NO)Fe(N 2 S 2 )-Fe(NO) 2 platform, which permits its isolation and structural characterization at three distinct redox levels, is linked to the charge delocalization occurring on both the Fe(NO) and the Fe(NO) 2 supports. This accommodates the formation of a rare nonheme {Fe(NO)} 8 triplet state, with a linear configuration. A subsequent FeNi complex, featuring redox-active ligands on both metals (NO on iron and dithiolene on nickel), displayed unexpected physical properties. Our research showed good reversibility in two redox processes, allowing isolation in reduced and oxidized forms. Various spectroscopic and crystallographic analyses confirmed these states, and Mössbauer data supported the redox change at the iron site upon reduction. Oxidation of the complex produced a dimeric dication, revealing an intriguing magnetic behavior. The monomer appears as a spin-coupled diradical between {Fe(NO)} 7 and the nickel dithiolene monoradical, while dimerization couples the latter radical units via a Ni 2 S 2 rhomb. Magnetic data (SQUID) on the dimer dication found a singlet ground state with a thermally accessible triplet state that is responsible for magnetism. A theoretical model built on an H 4 chain explains this unexpected ferromagnetic low-energy triplet state arising from the antiferromagnetic coupling of a four-radical molecular conglomerate. For comparison, two (NO)Fe(N 2 S 2 ) were connected through diamagnetic group 10 cations producing diradical trimetallic complexes. Antiferromagnetic coupling is observed between {Fe(NO)} 7 units, with exchange coupling constants (J) of -3, -23, and -124 cm –1 for Ni II , Pd II , and Pt II , respectively. This trend is explained by the enhanced covalency and polarizability of sulfur-dense metallodithiolate ligands. A central paramagnetic trans-Cr(NO)(MeCN) receiver unit core results in a cissoid structural topology, influenced by the stereoactivity of the lone pair(s) on the sulfur donors. This {Cr(NO)} 5 radical bridge, unlike all previous cases, finds the coupling between the distal Fe(NO) radicals to be ferromagnetic (J = 24 cm –1 ). The stability and predictability of this S = 1/2 moiety and the steric/electronic properties of the bridging thiolate sulfurs suggest it to be a likely candidate for the development of novel molecular (magnetic) compounds and possibly materials. The role of synthetic inorganic chemistry in designing synthons that permit connections of the (NO)Fe(N 2 S 2 ) metalloligand is highlighted as well as the properties of the heterobi- and polymetallic complexes derived therefrom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Integrating ytopt and libEnsemble to autotune OpenMC

Ytopt is a Python machine-learning-based autotuning software package developed within the ECP PROTEAS-TUNE project. The ytopt software adopts an asynchronous search framework that consists of sampling a small number of input parameter configurations and progressively fitting a surrogate model over the input-output space until exhausting the user-defined maximum number of evaluations or the wall-clock time. libEnsemble is a Python toolkit for coordinating workflows of asynchronous and dynamic ensembles of calculations across massively parallel resources developed within the ECP PETSc/TAO project. libEnsemble helps users take advantage of massively parallel resources to solve design, decision, and inference problems and expands the class of problems that can benefit from increased parallelism. In this paper we present our methodology and framework to integrate ytopt and libEnsemble to take advantage of massively parallel resources to accelerate the autotuning process. Specifically, we focus on using the proposed framework to autotune the ECP ExaSMR application OpenMC, an open source Monte Carlo particle transport code. OpenMC has seven tunable parameters some of which have large ranges such as the number of particles in-flight, which is in the range of 100,000 to 8 million, with its default setting of 1 million. Setting the proper combination of these parameter values to achieve the best performance is extremely time-consuming. Therefore, we apply the proposed framework to autotune the MPI/OpenMP offload version of OpenMC based on a user-defined metric such as the figure of merit (FoM) (particles/s) or energy efficiency energy-delay product (EDP) on Crusher at Oak Ridge Leadership Computing Facility. In conclusion, the experimental results show that we achieve the improvement up to 29.49% in FoM and up to 30.44% in EDP.

Autotuning↗
DOE OSTI2025

Cosmological Constraints from Full-Scale Clustering and Galaxy-Galaxy Lensing with DESI DR1

We present constraints on cosmic structure growth from the analysis of galaxy clustering and galaxy-galaxy lensing with galaxies from the Dark Energy Spectroscopic Instrument (DESI) Data Release 1. We analyze four samples drawn from the Bright Galaxy Survey (BGS) and the Luminous Red Galaxy (LRG) target classes. Projected galaxy clustering measurements from DESI are supplemented with lensing measurements from the Dark Energy Survey (DES), the Kilo-Degree Survey (KiDS), and the Hyper Suprime-Cam (HSC) survey around the same targets. Our method relies on a simulation-based modeling framework using the AbacusSummit simulations and a complex halo occupation distribution model that incorporates assembly bias. We analyze scales down to $0.4 \, h^{-1} \, \mathrm{Mpc}$ for clustering and $2.5 \, h^{-1} \, \mathrm{Mpc}$ for lensing, leading to stringent constraints on $S_8 = σ_8 \sqrt{Ω_\mathrm{m} / 0.3}$ and $Ω_\mathrm{m}$ when fixing other cosmological parameters to those preferred by the CMB. We find $S_8 = 0.794 \pm 0.023$ and $Ω_\mathrm{m} = 0.295 \pm 0.012$ when using lensing measurements from DES and KiDS. Similarly, for HSC, we find $S_8 = 0.793 \pm 0.017$ and $Ω_\mathrm{m} = 0.303 \pm 0.010$ when assuming the best-fit photometric redshift offset suggested by the HSC collaboration. Overall, our results are in good agreement with other results in the literature while continuing to highlight the constraining power of non-linear scales.

Lange, Johannes U. [American U.] (ORCID:0000000224↗