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DOE OSTI2023

Requirements Description of GAMSOR and GAMSRC

This report presents the modeling and simulation capabilities of Argonne National Laboratory’s GAMSOR and GAMSRC code that is used in present reactor analysis activities. These capabilities will then be used to establish the set of verification tasks necessary to verify GAMSOR for use on commercial projects. A similar approach was taken for the PERSENT, REBUS and DIF3D software packages. The GAMSOR program is a modified version of DIF3D used to obtain the coupled neutron gamma flux distributions for a given reactor system. GAMSOR was first developed in the 1980s and its work has progressed in parallel with DIF3D throughout its various development phases. While GAMSOR is compatible with DIF3D-FD and DIF3D-Nodal, DIF3D-VARIANT is most commonly used today and will be the focus of the present verification effort. As covered in [1], GAMSOR was built to provide more accurate heating distributions by explicitly solving for both the gamma and neutron heating distributions. Without this consideration, gamma heat is normally assumed to be deposited locally at the site of gamma production. This is acceptable for modeling some phenomena because the total energy production is preserved, but it can lead to inaccurate approximations of fluence-dependent behaviors such as fuel performance, swelling, cladding embrittlement, radiation induced creep, and power peaking. The outputs from GAMSOR are contained in multiple intermediate and final output files: FIXSRC, VARSRC, GTFLUX, GHFLUX, PWDINT, NPDINT, and GPDINT. DIF3D normally produces a PWDINT file containing power density results, with the assumption that gamma rays are absorbed where they are emitted (i.e., energy deposition is local with no modeled transport). With GAMSOR, neutron power density (NPDINT) and gamma power density (GPDINT) are both produced, with their summed power densities replacing the results in PWDINT for total heating (i.e., recoverable) power density.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Accelerating Ocean-Based Renewable Energy Educational Opportunities to Achieve a Clean Energy Future

The United Nations has named 2021–2030 the Decade of Ocean Science for Sustainable Development with goals to 'strengthen the international cooperation needed to develop the scientific research and innovative technologies that can connect ocean science with the needs of society' (IOC 2019 The science we need for the ocean we want: the United Nations decade of ocean science for sustainable development (2021–2030) (Paris) p 24). Important actions that have been identified in support of sustainable development goals include capacity-building, training, and education. This includes educational opportunities for ocean-based renewable energy development in support of a healthy planet and ocean. Offshore wind is experiencing rapid development globally and, while the U.S. offshore wind market is still nascent, it is on the brink of exponential growth based on large cost reductions driven largely by European development and technology advances. Growth is also expected in wave and tidal energy with significant opportunities identified for various distributed markets through the Powering the Blue Economy™ initiative, with longer-term implications for expansion at the utility scale (LiVecchi et al 2019 Powering the blue economy; exploring opportunities for marine renewable energy in maritime markets p 207). In order to expedite progress and maximize benefits to the national, state, and local economies, these development actions will require a broad, diverse, and appropriately trained workforce. The ocean-based renewable energy workforce needs engineers and scientists to develop cost-effective technologies, as well as trade and maritime workers to eventually deploy the technologies at scale. In the United States, educational institutions, state governments, and private developers are taking action to understand job skills and capability requirements and to develop educational and training programs to meet offshore workforce needs; most are focused on offshore wind power, with gaining interest in marine energy. This article explores the workforce requirements of the growing ocean-based renewable energy industry and the current state of education and training programs to meet those requirements in order to identify gaps and make recommendations for further workforce development activities and initiatives. An international view needs to be adopted that incorporates the education and skill needs of early-stage marine energy technologies and evolving offshore wind technologies together with more market-ready offshore renewable energy markets. By accelerating educational development opportunities in ocean-based renewable energy, these growing blue economy markets can deliver significant economic and social benefits.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2025

Enhancement of PyARC for Westinghouse Electric Company’s Lead Fast Reactor Design and Modeling (Final TCF Report)

Westinghouse Electric Company is a nuclear reactor vendor headquartered in the U.S. that is developing advanced reactor technology for the U.S. and global markets. Westinghouse has been relying on the neutronics Argonne Reactor Codes (ARC) executed through the NEAMS Workbench and its PyARC module that are developed under the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Reactor Technology (ART) – Fast Reactor programs. Through this user experience, Westinghouse identified several enhancements that would benefit the ARC codes’ usability by the US industry and therefore its commercialization potential. The enhancements were proposed to deliver both improvements in workflow and analysis capabilities to better support effective fast reactor core design and analysis to the nuclear industry. The PyARC workflow was extended in this project by integrating non-neutronic ARC codes DASSH and NUBOW-3D. The Ducted Assembly Steady-State Heat equation (DASSH) code is developed at ANL to perform steady-state thermal hydraulic sub-channel analysis in liquid metal fast reactor assemblies to determine optimized coolant flow and temperature distributions, which in this project was updated and validated for lead fast reactor (LFR) applications. The interface between REBUS and NUBOW-3D were improved in this project to assess the impact of the core restraint design and thermal induced expansion effects on the reactivity of the core, and to model the deformations of the fuel assemblies induced by temperature and irradiation. Finally, the ARC models that were extensively verified and validated through various SFR-based modeling benchmarks are extended in this project through code-to-code comparison on relevant LFR-specific neutronics benchmarks against Monte-Carlo neutronic solutions. Overall, this work enables verification of the capability of the ARC codes for a wide range of Generation-IV reactor designs. The outcome of this project is the release of a comprehensive modeling toolkit of validated, robust and efficient codes, as well as their user interface, that enables industry to perform a wide range of fast reactor analyses for design and licensing of their concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2013

Candels Multi-Wavelength Catalogs: Source Detection and Photometry in the Goods-South Field

We present a UV to mid-infrared multi-wavelength catalog in the CANDELS/GOODS-S field, combining the newly obtained CANDELS HST/WFC3 F105W, F125W, and F160W data with existing public data. The catalog is based on source detection in the WFC3 F160W band. The F160W mosaic includes the data from CANDELS deep and wide observations as well as previous ERS and HUDF09 programs. The mosaic reaches a 5σ limiting depth (within an aperture of radius 0farcs17) of 27.4, 28.2, and 29.7 AB for CANDELS wide, deep, and HUDF regions, respectively. The catalog contains 34,930 sources with the representative 50% completeness reaching 25.9, 26.6, and 28.1 AB in the F160W band for the three regions. In addition to WFC3 bands, the catalog also includes data from UV (U band from both CTIO/MOSAIC and VLT/VIMOS), optical (HST/ACS F435W, F606W, F775W, F814W, and F850LP), and infrared (HST/WFC3 F098M, VLT/ISAAC Ks, VLT/HAWK-I Ks, and Spitzer/IRAC 3.6, 4.5, 5.8, 8.0 μm) observations. The catalog is validated via stellar colors, comparison with other published catalogs, zero-point offsets determined from the best-fit templates of the spectral energy distribution of spectroscopically observed objects, and the accuracy of photometric redshifts. The catalog is able to detect unreddened star-forming (passive) galaxies with stellar mass of 10(exp 10) M(sub ☉) at a 50% completeness level to z ~ 3.4 (2.8), 4.6 (3.2), and 7.0 (4.2) in the three regions. As an example of application, the catalog is used to select both star-forming and passive galaxies at z ~ 2-4 via the Balmer break. It is also used to study the color-magnitude diagram of galaxies at 0 < z < 4.

CATALOGS↗

DOE OSTI2017

A Life Cycle Analysis of Refinery Fuel Products Air Emissions Using Refinery Emissions Inventory Data

With the transportation sector being a major source of air pollutant emissions, this study seeks to evaluate criteria pollutant emissions associated with the use of petroleum fuels in vehicles using the GREET® (Greenhouse gases, Regulated Emissions, and Energy use in Transportation) well-to-wheel model. The life cycle of petroleum fuels includes the major stages of crude recovery, crude transportation, crude refining, fuel distribution and fuel combustion (vehicle operation). This study focuses on quantifying refinery emissions, in terms of both refinery throughput and various refinery fuel products, by matching a refinery emissions inventory dataset with refinery operation information, at various levels (national, regional, facility, and process unit). The refinery emissions in terms refinery throughput (per refinery crude input, in g/mmbtu crude) are developed at a regional level for various Petroleum Administration for Defense Districts (PADD), and also aggregated at the national level. To allocate refinery emissions to refinery products, a methodology is developed using a refinery operation optimization Linear Programming (LP) model for individual refineries. The results from individual refinery facilities are then aggregated to obtain statistical national average (capacity weighted) emissions for each product. Because refineries vary by complexity of operation, configuration, crude quality, and product slate, the derived emissions demonstrate large variation for each product and per unit of crude input. Relative to previous estimates used in the GREET model, the present research shows reductions in refinery (and life cycle) emissions for most criteria pollutants. The reduction is especially significant for sulfur dioxide (SOx) emissions.

Allocation↗

DOE OSTI2017

Macrophysical properties of continental cumulus clouds from active and passive remote sensing

Cloud amount is an essential and extensively used macrophysical parameter of cumulus clouds. It is commonly defined as a cloud fraction (CF) from zenith-pointing ground-based active and passive remote sensing. However, conventional retrievals of CF from the remote sensing data with very narrow field-of-view (FOV) may not be representative of the surrounding area. Here we assess its representativeness using an integrated dataset collected at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program's Southern Great Plains (SGP) site in Oklahoma, USA. For our assessment with focus on selected days with single-layer cumulus clouds (2005-2016), we include the narrow-FOV ARM Active Remotely Sensed Clouds Locations (ARSCL) and large-FOV Total Sky Imager (TSI) cloud products, the 915-MHz Radar Wind Profiler (RWP) measurements of wind speed and direction, and also high-resolution satellite images from Landsat and the Moderate Resolution Imaging Spectroradiometer (MODIS). We demonstrate that a root-mean-square difference (RMSD) between the 15-min averaged ARSCL cloud fraction (CF) and the 15-min averaged TSI fractional sky cover (FSC) is large (up to 0.3). We also discuss how the horizontal distribution of clouds can modify the obtained large RMSD using a new uniformity metric. The latter utilizes the spatial distribution of the FSC over the 100° FOV TSI images obtained with high temporal resolution (30 sec sampling). We demonstrate that cases with more uniform spatial distribution of FSC show better agreement between the narrow-FOV CF and large-FOV FSC, reducing the RMSD by up to a factor of 2.

ARM Active Remotely Sensed Cloud Locations (ARSCL)↗

DOE OSTI2025

Exploring baryon resonances with transition generalized parton distributions: status and perspectives

QCD gives rise to a rich spectrum of excited baryon states. Understanding their internal structure is important for many areas of nuclear physics, such as nuclear forces, dense matter, and neutrino-nucleus interactions. Generalized parton distributions (GPDs) are an established tool for characterizing the QCD structure of the ground-state nucleon. They are used to create 3D tomographic images of the quark/gluon structure and quantify the mechanical properties such as the distribution of mass, angular momentum, and forces in the system. Transition GPDs extend these concepts to N → N* transitions and can be used to characterize the 3D structure and mechanical properties of baryon resonances. They can be probed in high-momentum-transfer exclusive electroproduction processes with resonance transitions e + N → e' + M + N*, such as deeply-virtual Compton scattering (M = γ) or meson production (M = π, K, etc.), and in related photon/hadron-induced processes. This White Paper describes a research program aiming to explore baryon resonance structure with transition GPDs. This includes the properties and interpretation of the transition GPDs, theoretical methods for structures and processes, first experimental results from JLab 12 GeV, future measurements with existing and planned facilities (JLab detector and energy upgrades, COMPASS/AMBER, EIC, EicC, J-PARC, LHC ultraperipheral collisions), and the theoretical and experimental developments needed to realize this program.

Experimental Nuclear Physics↗

DOE OSTI2021

Dynamic Probabilistic Risk Assessment Based Response Surface Approach for FLEX and Accident Tolerant Fuels for Medium Break LOCA Spectrum

After the Fukushima Daiichi Accident, the safety features such as accident tolerant fuel (ATF) and diverse and flexible coping strategies (FLEX) for existing nuclear fleets are being investigated by the US Department of Energy under the Light Water Reactor Sustainability Program. This research is being conducted to quantify the risk-benefit of these safety features. Dynamic probabilistic risk assessment (DPRA)-based response-surface approach has been presented to quantify the FLEX and ATF benefits by estimating the risk associated with each option. ATFs with multilayered silicon carbide (SiC), iron-chromium-aluminum, and chromium-coated zirconium cladding were considered in this study. While these ATF candidates perform better than the current zirconium cladding (Zr), they may introduce additional failure modes in some operating conditions. The fuel failure analysis modules (FAMs) were developed to investigate ATF performance. The dynamic risk assessments were performed using RAVEN, a DPRA tool, coupled with RELAP5 and FAMs. A cumulative distribution function-based index provided a mean of comparing the benefits of safety enhancements. For medium break loss of coolant accidents, FLEX operational timing window for each fuel type was estimated. Among these ATF candidates, SiC-type ATF was the most beneficial candidate for an increased safety margin than Zr-based fuel and was found to complement FLEX strategies in terms of risk and coping time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2014

The Unusual Multiwavelength Properties of the Gamma-Ray Source PMN J1603-4904

Context. We investigate the nature and classification of PMNJ1603-4904, a bright radio source close to the Galactic plane, which is associated with one of the brightest hard-spectrum gamma-ray sources detected by Fermi/LAT. It has previously been classified as a low peaked BL Lac object based on its broadband emission and the absence of optical emission lines. Optical measurements, however, suffer strongly from extinction and the absence of pronounced short-time gamma-ray variability over years of monitoring is unusual for a blazar. Aims. In this paper, we are combining new and archival multi-wavelength data of PMNJ1603-4904 in order to reconsider the classification and nature of this unusual gamma-ray source. Methods. For the first time, we study the radio morphology of PMNJ1603-4904 at 8.4GHz and 22.3GHz, and its spectral properties on milliarcsecond scales, based on VLBI observations from the TANAMI program. We combine the resulting images with multi-wavelength data in the radio, IR, optical/UV, X-ray, and gamma-ray regimes. Results. PMNJ1603-4904 shows a symmetric brightness distribution at 8.4 GHz on milliarcsecond scales, with the brightest, and most compact component in the center of the emission region. The morphology is reminiscent of a compact symmetric object (CSO). Such objects, thought to be young radio galaxies, have been predicted to produce gamma-ray emission but have not been detected as a class by the Fermi gamma-ray telescope so far. Sparse (u, v)-coverage at 22.3GHz prevents an unambiguous modeling of the source morphology at this higher frequency. Moreover, infrared measurements reveal an excess in the spectral energy distribution (SED), which can be modeled with a blackbody with a temperature of about 1600 K, and which is usually not present in blazar SEDs. Conclusions. The TANAMI VLBI data and the shape of the broadband SED challenge the current blazar classification of one of the brightest gamma-ray sources in the sky. PMNJ1603-4904 seems to be either a highly peculiar BL Lac object or a misaligned jet source. In the latter case, the intriguing VLBI structure opens room for a possible classification of PMNJ1603-4904 as a gamma-ray bright CSO.

Multiwavelength↗

DOE OSTI2016

HERSCHEL OBSERVATIONS OF DUSTY DEBRIS DISKS

We present results from two Herschel observing programs using the Photodetector Array Camera and Spectrometer. During three separate campaigns, we obtained Herschel data for 24 stars at 70, 100, and 160 μ m. We chose stars that were already known or suspected to have circumstellar dust based on excess infrared (IR) emission previously measured with the InfraRed Astronomical Satellite ( IRAS ) or Spitzer and used Herschel to examine long-wavelength properties of the dust. Fifteen stars were found to be uncontaminated by background sources and possess IR emission most likely due to a circumstellar debris disk. We analyzed the properties of these debris disks to better understand the physical mechanisms responsible for dust production and removal. Seven targets were spatially resolved in the Herschel images. Based on fits to their spectral energy distributions, nine disks appear to have two temperature components. Of these nine, in three cases, the warmer dust component is likely the result of a transient process rather than a steady-state collisional cascade. The dust belts at four stars are likely stirred by an unseen planet and merit further investigation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Global transpiration data from sap flow measurements: the SAPFLUXNET database

Plant transpiration links physiological responses of vegetation to water supply and demand with hydrological, energy, and carbon budgets at the land–atmosphere interface. However, despite being the main land evaporative flux at the global scale, transpiration and its response to environmental drivers are currently not well constrained by observations. Here we introduce the first global compilation of whole-plant transpiration data from sap flow measurements (SAPFLUXNET, https://sapfluxnet.creaf.cat/, last access: 8 June 2021). We harmonized and quality-controlled individual datasets supplied by contributors worldwide in a semi-automatic data workflow implemented in the R programming language. Datasets include sub-daily time series of sap flow and hydrometeorological drivers for one or more growing seasons, as well as metadata on the stand characteristics, plant attributes, and technical details of the measurements. SAPFLUXNET contains 202 globally distributed datasets with sap flow time series for 2714 plants, mostly trees, of 174 species. SAPFLUXNET has a broad bioclimatic coverage, with woodland/shrubland and temperate forest biomes especially well represented (80 % of the datasets). The measurements cover a wide variety of stand structural characteristics and plant sizes. The datasets encompass the period between 1995 and 2018, with 50 % of the datasets being at least 3 years long. Accompanying radiation and vapour pressure deficit data are available for most of the datasets, while on-site soil water content is available for 56 % of the datasets. Many datasets contain data for species that make up 90 % or more of the total stand basal area, allowing the estimation of stand transpiration in diverse ecological settings. SAPFLUXNET adds to existing plant trait datasets, ecosystem flux networks, and remote sensing products to help increase our understanding of plant water use, plant responses to drought, and ecohydrological processes. SAPFLUXNET version 0.1.5 is freely available from the Zenodo repository (https://doi.org/10.5281/zenodo.3971689; Poyatos et al., 2020a). The “sapfluxnetr” R package – designed to access, visualize, and process SAPFLUXNET data – is available from CRAN.

58 GEOSCIENCES↗

NASA NTRS2023

SelenITA: A Dual Point Lunar Mission to Characterize the Near Surface Dust and Electromagnetic Plasma Environment

SelenITA is a dual CubeSat mission that will provide the first multi-point dust, plasma, and magnetic field measurements in lunar orbit. This mission will advance the understanding of the electromagnetic space environment at the Moon in support of the Artemis program, exploration, and the geosciences. Here we present the science rationale motivating the mission. The candidate mission science objectives include: (1) constrain the origins of crustal magnetic fields; (2) determine the nature of plasma interactions with crustal magnetic fields; (3) characterize plasma waves and turbulence at the Moon; (4) characterize the lunar surface electric potential in varying plasma environments; (5) constrain the composition, thermal state, and structure of the lunar upper mantle and crust; (6) characterize the ionizing radiation in lunar orbit; and lastly, (7) determine the density of the dust exosphere as a function of latitude, longitude, and altitude, including the lunar polar space environment. The measurement requirements include simultaneous two-point observations of the 3-component vector magnetic field, plasma distribution (flux, energy, density, temperature), and single-point observations of energetic particles (protons, electrons, gamma rays), and dust. These measurements are important because it helps us understand how future astronauts, robots, and space hardware will live and work on the lunar surface.

space weather↗

NASA NTRS2023

SelenITA: A Dual Point Lunar Mission to Characterize the Near Surface Dust and Electromagnetic Plasma Environment

space weather↗

NASA NTRS1992

An approximate solution for interlaminar stresses in laminated composites: Applied mechanics program

An approximate solution for interlaminar stresses in finite width, laminated composites subjected to uniform extensional, and bending loads is presented. The solution is based upon the principle of minimum complementary energy and an assumed, statically admissible stress state, derived by considering local material mismatch effects and global equilibrium requirements. The stresses in each layer are approximated by polynomial functions of the thickness coordinate, multiplied by combinations of exponential functions of the in-plane coordinate, expressed in terms of fourteen unknown decay parameters. Imposing the stationary condition of the laminate complementary energy with respect to the unknown variables yields a system of fourteen non-linear algebraic equations for the parameters. Newton's method is implemented to solve this system. Once the parameters are known, the stresses can be easily determined at any point in the laminate. Results are presented for through-thickness and interlaminar stress distributions for angle-ply, cross-ply (symmetric and unsymmetric laminates), and quasi-isotropic laminates subjected to uniform extension and bending. It is shown that the solution compares well with existing finite element solutions and represents an improved approximate solution for interlaminar stresses, primarily at interfaces where global equilibrium is satisfied by the in-plane stresses, but large local mismatch in properties requires the presence of interlaminar stresses.

Rose, Cheryl A.↗

DOE OSTI2023

Optimization of Energy Storage System Economics and Controls by Incorporating Battery Degradation Costs in REopt

The use of stationary electrochemical energy storage systems utilizing lithium-ion batteries has increased rapidly as the production scale and price for lithium-ion batteries has decreased. These energy storage systems are crucial for maintaining grid resiliency, especially for grids operating with high penetration of renewable energy generation assets or for with a variety of distributed energy generation and storage systems. One challenging factor for the development of battery energy storage systems is estimating the proper sizing, in terms of both power and energy, that minimizes total costs over the lifetime of the systems; this calculation is difficult in simple cases, where a battery is costed independently, but is extremely challenging when building loads and electrical generation by photovoltaic resources are also considered. REopt is a techoeconomic optimization tool developed by NREL to address these challenges. Previously, battery degradation has been priced by simply assuming a 10-year replacement schedule for battery systems. However, this does not account for varying degradation trends observed across real-world batteries, or allow for batteries to be operated in a degradation-aware manner that optimizes battery dispatch based on operating costs. This work incorporates a battery life model into REopt. This battery life model is simple, so that it may be solvable within the constrains of a mixed-integer linear optimization problem, but is fit to accelerated aging data recorded in the lab. To achieve the best possible accuracy for lifetime estimates given these constraints, parameters for the battery life model in REopt are estimated by fitting 20-year simulations of battery life after identifying state-space battery degradation model from accelerated aging data. Comparisons of battery life predicted in REopt and from the state-space battery degradation model to ensure validity of lifetime estimates made by REopt. Battery life and cost is optimized by controlling three decision to minimize system life cost: battery sizing, daily state-of-charge, and daily energy-throughput. The cost of battery degradation as a function of these control variables is then estimated assuming two possible maintenance strategies: replacement, where the entire battery system is replaced if cell reach an end-of-life capacity threshold; and augmentation, which establishes a fund to pay for continual purchase of new batteries to maintain the initial energy capacity of the system. These two strategies offer conservative (for replacement) and optimistic (for augmentation) bounds for total system cost. The degradation cost incurred by these strategies is then used to control battery dispatch decisions, operating the battery in a degradation-aware manner that maximizes battery lifetime while also providing energy when favorable. Because the mixed-integer linear program has perfect foresight of future energy needs, batteries with degradation costs are always operated using 'just-in-time' charging, which is unrealistic, as no energy is left in the storage system to perform other energy services or to serve as emergency back-up power. To combat this, an inequality constraint on the average annual state-of-charge is imposed, and the sensitivity of system cost to average stored energy, e.g., the cost of system resiliency, can be quantified. Analysis of results has several conclusions, for instance, oversizing of battery storage systems is not a cost burden when battery storage is an optimal solution, as any additional battery capacity can simply be utilized to avoid costs of purchasing energy from a utility.

battery↗

DOE OSTI2025

Key insights from US Department of Energy Better Plants workforce development bootcamps (2022–2025)

This study examines the effectiveness of the US Department of Energy’s Better Plants Program Bootcamps, which are designed to enhance participants’ technical skills in improving energy efficiency and optimizing operations in manufacturing facilities. Through the analysis of survey data collected from 529 participants across 9 bootcamps, the research investigates the motivations, benefits, and demographic trends of attendees. The findings reveal that skill acquisition and improvement are primary drivers for participation, with key benefits including hands-on training on diagnostic equipment and software tools, networking opportunities, and access to technical resources. The analysis shows strong participation from sectors characterized by high energy consumption and employment, such as chemical and transportation equipment manufacturing. Over 50% of participants have job titles that include “EHS” or “Energy” showing their key roles in leading energy efficiency and energy management efforts in manufacturing. Furthermore, the analysis highlights the distribution of participants across managerial, engineering, and technical roles, revealing a higher representation of managers and engineers. This observation suggests a need for targeted outreach to engage technicians, equipment operators, maintenance staff, and floor workers to ensure comprehensive workforce development. The post-bootcamp survey showed that the participants highly valued the opportunities for peer learning and idea exchange, and the benefits they gained from them. This research contributes to the advancement of manufacturing education by demonstrating the efficacy of specialized training in addressing critical industry challenges and fostering a more competent and empowered workforce.

Energy efficiency↗

DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

The Constellation-X Observatory

The Constellation X-ray mission will revolutionize X-ray spectroscopy and will provide a key component of NASA's '!Beyond Einstein" program. Over the past 35 years, X-ray astronomy has grown from infancy to near-maturity and is now an indispensable astrophysical tool. Constellation-X will transform this field from the exploratory spectroscopic era of Chandra and XMM to an era of fully comprehensive spectroscopic studies. The mission will consist of four 1.6-meter X-ray telescopes orbiting the Earth/Sun system. By providing a factor of 100 increase in throughput over previous missions, as well as high spectral resolution and a broad energy bandpass, Constellation-X will obtain high quality spectra for all classes of X-ray sources over a wide range of luminosity and redshift. It will study the warping of space and time near black holes, determine the distribution of ordinary matter, dark matter and dark energy, and probe detailed physical processes that occur at temperatures, densities and pressures far beyond those achievable in Earth-bound laboratories.

Weaver, Kimberly↗