Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Collaborative Computing Center”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Developing Platinum-Group-Metal-Free Catalysts for Oxygen Reduction Reaction in Acid: Beyond the Single Metal Site

This project is to develop M (x) -N-C catalysts with dense multiple metal center (MMC) sites to meet the DOE 2025 activity target of 0.044 mA/cm 2 at 0.9 V IR-free ., as well as other goals such as durability. We have made important contributions to both catalyst development and fundamental understandings of the active sites in M-N-C catalysts in this project. We successfully made M (x) -N-C catalysts with some multiple metal center (MMC) sites by combining ionothermal carbonization with chemical vapor deposition (CVD). These catalysts, however, are not as active as the most active single-atom Fe-N-C catalysts made by the similar CVD process, owing likely to the low site density and the presence of inorganic Fe species such as iron carbides and nanoparticles. The most significant accomplishments we achieved in this project are: (1) we unraveled the formation pathway of Fe-N 4 sites during pyrolysis step-by-step and identified the trans-metalation mechanism, in collaboration with Deborah Myers and her colleagues at Argonne National Laboratory (ANL); (2) inspired by this finding, we pioneered the CVD synthesis of M-N-C catalysts (M = Mn, Fe, and Co), in which the Fe-N-C catalyst by CVD demonstrated an ORR activity of 33 mA/cm 2 at 0.9 V in H 2 -O 2 proton exchange membrane fuel cells (PEMFCs), very close to the ultimate goal of 35 mA/cm 2 of our project. This catalyst is the first Fe-N-C catalyst that contains only D1 sites without the D2 sites; whereas D1 and D2 sites have been always identified by Mossbauer in previous Fe-N-C catalysts. This finding helps to understand what the D1 and D2 sites are and their roles in catalyzing the ORR. (3) by improving the mass transport of the carbon matrix prior to the CVD process, the revised Fe-N-C catalyst made by CVD delivered a maximum power density of 0.53 W/cm 2 in H 2 -air PEMFCs. The improvement strategy was partly inspired by the computational modeling work by Adam Weber from LBNL, the Co-PI of this project, by developing, coding, and exercising a continuum level model of transport phenomena within a PGM-free catalyst layer. The model demonstrated that local resistances combined with limited site density of the PGM-free catalyst can result in limiting currents and poor polarization performance. The model also gave design guidance for impact of ECSA and overall catalyst-layer thickness. However, both Fe-N-C and Co-N-C catalysts developed by CVD showed poor durability in PEMFCS, in comparison with the traditional M-N-C catalysts synthesized via regular pyrolysis process. Consequently, we did not achieve the proposed durability targets. Despite so, we believe the FeNC-CVD catalysts with the poor durability and D1 sites only provides an excellent platform to understand the degradation mechanism of Fe-N-C in PEMFCs, the most important challenge in the development of M-N-C catalysts.

08 HYDROGEN↗
DOE OSTI2024

Advanced Laboratory and Field Arrays (ALFA)/Lab Collaboration Project (LCP) for Marine Energy (Final Scientific/Technical Report)

The objective of the Advanced Laboratory and Field Arrays (ALFA) project was to reduce the Levelized Cost of Energy (LCOE) of Marine and Hydrokinetic (MHK) energy by leveraging research, development, and testing capabilities at Oregon State University, University of Washington, and the University of Alaska, Fairbanks. ALFA is a project within the Pacific Marine Energy Center (PMEC; formerly NNMREC), a multi-institution entity with a diverse funding base that focuses on research and development for marine renewables. The ALFA project aimed to accelerate the development of next-generation arrays of wave energy conversion (WEC) and tidal energy conversion (TEC) devices through a suite of field-focused R&D activities spanning a broad range of strategic opportunity areas identified in the Funding Opportunity Announcement: • Device and/or array operation and maintenance (O&M) logistics development; • High-fidelity resource characterization and/or modeling technique development and validation; • Array-specific component technology development (e.g. moorings and foundations, transmission, and other offshore grid components); • Array performance testing and evaluation; and • Novel cost-effective environmental monitoring techniques and instrumentation testing and evaluation. The objective of the Lab Collaboration Project (LCP) was to accelerate the development of next-generation marine energy conversion systems. The LCP aimed to achieve these project objectives in collaboration with the national laboratories by: • Developing concept generation and assessment tools; • Improving access to existing testing resources; • Validating collision risk models between fish and turbines; and • Advancing analysis and simulation capabilities for wave-WEC interactions and PTO analysis in nonlinear ocean waves. The ALFA portion of the project was comprised of six overarching technical tasks: • Task 1: Debris Modeling, Detection and Mitigation; • Task 2: Autonomous Monitoring & Intervention; • Task 3: Resource Characterization for Extreme Conditions; • Task 4: Robust Models for Design of Offshore Anchoring and Mooring Systems; • Task 5: Performance Enhancement for Marine Energy Converter (MEC) Arrays; and • Task 6: Evaluating Sampling Techniques for MHK Biological Monitoring. The LCP was divided into four overarching technical tasks: • Task 7: Project Management and Reporting • Task 8: Novel Design and Assessment Methodologies for Wave Energy Converter Design (Wave- SPARC) • Task 9: Testing Access for Commercial Marine Renewable Energy Technology Developers • Task 10: Quantifying Collision Risk for Fish and Turbines • Task 11: Nonlinear Ocean Waves and PTO Control Strategy Each ALFA/LCP task listed above functioned as a separate and discreet project. A final Technical Report was written for each individual task and these reports were uploaded to OSTI, after receiving DOE approval. The following document is a compilation of each of these final, approved reports arranged as individual chapters.

13 HYDRO ENERGY↗
DOE OSTI2023

University Coalition for Fossil Fuel Energy Research

Following a nationwide open competition, the University Coalition for Fossil Energy Research (UCFER) was established in October 2015 through a cooperative agreement between Penn State and the Department of Energy (DOE) National Energy Technology Laboratory (NETL). Penn State lead UCFER with the objective of advancing basic and applied research for clean and low-carbon energy based on fossil fuels in support of the DOE’s mission. UCFER focused on research that improves the efficiency of production and use of fossil energy resources, while minimizing the environmental impacts and reducing greenhouse gas emissions. Penn State lead a team of nine universities (Massachusetts Institute of Technology, The Pennsylvania State University, Princeton University, Texas A&M University, University of Kentucky, University of Southern California, The University of Tulsa, University of Wyoming, and Virginia Polytechnic and State University) during the competition stage, adding seven more universities in 2017 (Carnegie Mellon University, Louisiana State University, The Ohio State University, University of North Dakota, University of Pittsburgh, University of Utah, and West Virginia University). This Coalition exhibited a wide geographical distribution across the U.S. bringing a wide variety of fossil energy expertise. This national university alliance was a major collaborative effort with NETL to address specific topics of R&D in NETL’s mission area, which involved one or more of NETL’s five core competencies (Geologic and Environmental Systems, Materials Engineering and Manufacturing, Energy Conversion Engineering, Systems Engineering and Analysis, and Computational Science and Engineering). The first five to six months of the project was the definitization stage. During this period, Penn State worked closely with NETL to finalize the Coalition organizational structure and By- Laws, prepare a statement of substantial involvement and a statement of project objectives, and develop operations and membership plans. A major component of this stage included preparing an execution plan to solicit research, evaluate proposals, recommend selected projects to NETL, and award projects. In addition, a plan was prepared to monitor projects, review projects, disseminate knowledge from research projects and develop an online system for Coalition research portfolio management. This included developing a website and several databases. The first of six rounds of solicitations started in mid-2016. Projects from the sixth solicitation started February 1, 2021, and ended January 31, 2023. Projects that were selected represented twelve technology lines. Approximately $16.6 million in funding was available for the six solicitations. Most of the funding was provided by DOE, Office of Fossil Energy (DOEFE) with the DOE Fuel Cells Technologies Office (DOE-FCTO) providing funding for a few projects. Coalition universities submitted 259 proposals in response to the solicitations, requesting approximately $67.0 million in funding, and forty-three projects were selected. However, one project withdrew after the principal investigator left the university. The management of the Coalition projects was a major activity by Penn State. Managing the Coalition projects consisted of monitoring the projects, reviewing the projects through annual technical review meetings, disseminating knowledge from the research projects, and developing an online system for Coalition research portfolio management. Penn State’s OMT monitored projects to ensure that all milestones (technical, schedule, budget) were met, expenditures were allowable, cost share (when applicable) were reported, and all technical reports were submitted. The OMT also posted the technical reports electronically on a secure members-only website for access and review by the Coalition members. Disseminating knowledge from the research projects was done through a website, newsletters, various meetings, conferences, journal articles, publicity/press releases, and project summaries that were prepared after each project was completed. Penn State kept NETL apprised of UCFER progress through quarterly reports (thirtyone were submitted by Penn State), verbal and written communications, yearly updates at the annual technical review meetings, and cost accrual reports. The UCFER project had a significant impacty. The UCFER program established the first national university alliance in fossil energy research with a major collaboration effort with DOE NETL that addressed specific topics in NETL’s research and development mission areas. It generated inter-university collaborations, which was another program interest. Twenty-two out of 259 proposals contained collaborations (≈8.5%) and three of forty-two funded projects involved inter-university collaborations (≈7.0%). The forty-two funded projects provided support at fourteen universities involving 269 personnel. Research was conducted by 106 faculty, 115 graduate and undergraduate students, forty-six research staff and post-doctoral scholars, and two visiting scholars. Students and post-doctoral scholars were also on-site at NETL through CRADAs. In addition, non-Coalition participants included six universities and sixteen companies and national laboratories. The non-Coalition participants were involved as subcontractors, providers of cost share, performed unpaid consultation and sample analysis, served as advisory board members, or were providers of samples and materials for testing. UCFER also produced visibility in that fifty-six refereed journal articles were published, fifty-seven conference papers and twenty-three posters were prepared, 190 presentations were given, eight patent applications were filed, two books/book chapters were written, and ten software codes were developed. Collaboration between NETL and the individual projects was a major requirement for all funded projects. This included NETL staff time to support collaboration, consultation, technical guidance, sample preparation and analysis, internships at NETL, on-site testing and equipment usage by Coalition participants at NETL, co-mentoring students, and coauthoring journal articles and conference papers. Collaboration was impacted by COVID-19 in that not all on-site activities could be performed. NETL personnel were coauthors on eight of the conference papers (fourteen percent of the conference papers that were prepared) and seventeen of the journal articles (thirty percent of the journal articles that were prepared). A website was developed for an online proposal solicitation and review process and to provide exposure to UCFER. A website analysis highlighted the large amount of member and general public interest in UCFER by interpreting access statistics from March 2016 through June 2023. Visitors to the site originated from many different organizations, businesses, and countries. The website provided a means to disseminate information to both the general public and the UCFER members and was successfully used for outreach activities. In addition, NETL required that RFP release, proposal submission, and proposal reviews all be performed online. Penn State successfully developed these capabilities in a secure section of the website, which were used throughout the UCFER project. It is recognized that each project had its technical successes. In addition, highlighted successes were compiled and summarized from the research projects. Information was requested from the PIs of completed projects. In addition, Penn State’s Operations Management Team reviewed subcontract reports to identify project successes. Examples of information requested from PIs included (not all-inclusive): new projects that have been funded as a result of UCFER funding; new commercial products; establishment of a new center; new patent; new software; best paper awards; highly-cited work; and graduate student successes. A total of forty-eight highlighted successes were reported.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Remote Sensing and Fluxes Upscaling for Real-world Impact (Workshop Report)

The "Remote Sensing and Fluxes Upscaling for Real-world Impact" workshop, held on July 9-10, 2024, at Lawrence Berkeley National Lab, was a collaborative effort led by the AmeriFlux Management Project, NEON, and the Carbon Dew Community of Practice. The event brought together over 200 registrants and approximately 100 attendees each day, including leading experts, researchers, and practitioners. The primary focus was on bridging the gap between cutting-edge research and practical applications in environmental monitoring by integrating remote sensing and flux data. Key themes included the importance of site-level measurements for validating remote sensing products, providing nature-based climate solutions, and addressing challenges such as instrument costs and the need for standardized methods. At the regional scale, discussions centered on addressing spatial heterogeneity and using high-resolution remote sensing and machine learning methods to enhance data interpretation. Global scale challenges included data consistency, gap filling, and accurate emission source identification, with opportunities for international collaboration and standardized practices to improve global carbon budget assessments. The workshop emphasized the critical need for integrating data across local, regional, and global scales through explicit scale-matching and developed a workflow for scaling flux data using "straight shot" and "explicit nesting" approaches. The event highlighted the importance of connecting scientific research with real-world applications in carbon, energy, and water management, ensuring that advancements translate into tangible societal benefits. These insights will guide future research, technology transfer, and collaboration, maximizing the potential of environmental fluxes to address real-world challenges.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Enabling modern data discovery for atmospheric measurements

The Atmospheric Radiation Measurement (ARM) user facility is a US Department of Energy Office of Science user facility that is managed and operated through a collaborative effort led by nine US Department of Energy national laboratories. The ARM Data Center, located at Oak Ridge National Laboratory, is responsible for the timely collection, processing, and delivery of data products to the scientific community. The ARM Data Center holds more than 11,000 data products, including metadata collected from field campaigns, instruments, value-added products, and principal investigator–contributed data. These data sets are checked for successful transfer (for most data, this transfer is carried out automatically via the network; however, some of the largest data sets and some of the most remote sites require manual shipping of hard disks) and both the data and metadata are processed to a standard format, which is an ARM-standardized structure, via the Network Common Data Form. The Network Common Data Form is a self-describing binary format with many compatible software tools. Once processed, the data are cataloged, stored in the ARM Data Archive, and made discoverable through association with an array of metadata-characterizing information, such as location and measurement classification. These metadata enable powerful search capabilities through the ARM Data Center Data Discovery interface. This paper discusses the workflow of how the new discovery system has been redesigned from user requirements and how the data are distributed to the scientific community.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

RTN-095: The Vera C. Rubin Observatory Data Preview 1

We present Rubin Data Preview 1 (DP1), the first release of data from the NSF-DOE Vera C. Rubin Observatory, consisting of raw and calibrated single-epoch images, coadds, difference images, detection catalogs, and other derived data products. DP1 is based on 1792 science-grade optical/near-infrared exposures acquired over 48 distinct nights by the Rubin Commissioning Camera, LSSTComCam, on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile during the first on-sky commissioning campaign in late 2024. DP1 covers a total of ~15 sq. deg. over seven roughly equally-sized non-contiguous fields, each independently observed in six broad photometric bands, ugrizy, spanning a range of stellar densities and latitudes and overlapping with external reference datasets. The median image quality across all bands, measured by the FWHM of the point-spread function, is approximately 1.13 arcseconds, with the sharpest images reaching about 0.65 arcseconds. DP1 contains approximately 2.3 million distinct astrophysical objects, of which 1.6 million are extended in at least one band, and 431 solar system objects, of which 93 are new discoveries. DP1 is approximately 3.5 TB in size and available to Rubin data rights holders via the Rubin Science Platform, a cloud-based environment for the analysis of petascale astronomical data. While small compared to future LSST releases, its high quality and diversity of data support a broad range of early science investigations across all four LSST themes, providing a valuable opportunity to engage with Rubin data ahead of the start of full operations in late 2025.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015. Since its conception, MIBiG has been regularly updated to expand data coverage and remain up to date with innovations in natural product research. Here, we describe MIBiG version 4.0, an extensive update to the data repository and the underlying data standard. In a massive community annotation effort, 267 contributors performed 8304 edits, creating 557 new entries and modifying 590 existing entries, resulting in a new total of 3059 curated entries in MIBiG. Particular attention was paid to ensuring high data quality, with automated data validation using a newly developed custom submission portal prototype, paired with a novel peer-reviewing model. MIBiG 4.0 also takes steps towards a rolling release model and a broader involvement of the scientific community. MIBiG 4.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Proceedings of RIKEN BNL Research Center Workshop: Small-x Physics in the EIC Era [Slides]

Understanding the high energy limit of hadronic and nuclear collisions is at the forefront of nuclear and particle physics. When boosted to ultrahigh energies, all hadrons and nuclei eventually transform into a universal form of matter called the Color Glass Condensate (CGC). The CGC is characterized by the high density (saturation) of small-x gluons which leads to distinct experimental signatures. Tantalizing hints of the CGC have been observed at HERA, RHIC and the LHC, but the prospects for the discovery of the CGC are more promising at future experiments such as the Electron-Ion Collider (EIC) at BNL Indeed, according to the National Science Academy report published in 2019, one of the three major goals of the EIC is to address the nature of the gluon saturation. (The other two are the mass and spin structure of the nucleons.) With this in mind, the small-x community is gearing up to meet the challenges of the EIC era. Over the past several years, there has been impressive progress in the next-to-leading order (NLO) calculations in the CGC framework of various observables such as single hadron production in proton-nucleus collisions, inclusive and exclusive dijet and trijet production in Deep Inelastic Scattering (DIS), jet-plus-photon production in DIS, etc. We expect that NLO calculations will be the standard tool to confront future experimental data at the EIC. Another emerging trend of the community is the interplay between small-x physics and spin physics. The RHIC result for the gluon helicity ΔG has underscored the necessity to understand the longitudinal spin structure of the proton at small-x. There have been theoretical indications that a significant fraction of spin and orbital angular momentum is stored in the small-x region. As for the transversely polarized proton, a surprising new connection between the gluon Sivers function at small-x and the QCD Odderon has been pointed out and its implications at the EIC has been discussed. In view of these developments, we think it is timely to organize a dedicated workshop on small-x physics to summarize the present status of the field and to discuss future directions. A major focus of this workshop will be to identify outstanding problems that could significantly benefit from collaborative efforts amongst scientists working on formal, phenomenological, and computational aspects of small-x physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

University of Wisconsin-Madison Campus-Wide Deep Dive

In June 2019, staff members from the Engagement and Performance Operations Center (EPOC) and the University of Wisconsin–Madison Division of Information Technology (UW DoIT) met with researchers for the purpose of a Campus-Wide Deep Dive. The goal of this meeting was to help characterize the requirements for a number of research and educational activities, and to enable cyberinfrastructure support staff to better understand the needs of researchers. Material for this event includes both the written documentation from nine projects, and the campus technology organization, but also a writeup of the discussion that took place in person. The Case Studies highlighted the ongoing challenges that the University of Wisconsin–Madison will face in the coming years to support, encourage, and grow several emerging and established use cases. The University of Wisconsin–Madison received an NSF award to help support upgrading the campus network in 2012, specifically to include a Science DMZ and monitoring equipment. However, there is a currently identified need to refresh equipment and identify and work more closely with current campus researchers. Updates to the state network, as well as the campus, are being planned and were discussed during this event. As part of the overall review, the necessity of working more closely with research teams as they are still in the planning phase was discussed so that DoIT can better understand and adapt to changes in requirements as the research demands grow over time . Additional challenges with securing sensitive data, cybersecurity, and supporting collaborations were also discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Update of the Nuclear Criticality Slide Rule Calculations: Plutonium systems – Delayed Fission Gamma

IRSN (France), LLNL (USA) and ORNL (USA) began a long-term collaboration effort in 2015 to update the nuclear criticality Slide Rule for the emergency response to a nuclear criticality accident. The Slide Rule permits the estimation of neutron and gamma dose rates and integrated doses based upon estimated fission yields, as a function of distance from the fission source, and time after criticality accidents for different critical systems. This paper presents results from the fourth phase of the current update of the Slide Rule project, in which delayed fission-product gamma (DFG) dose rates of unreflected plutonium critical systems were compared by several modern 3D radiation transport codes (MCNP, COG, SCALE), using updated flux-to-dose conversion factors. Dose rates are calculated for fissile material at five moderation ratios (H/Pu), at 1 m above the ground as a function of distance (between 30 cm and 1,200 m) from the external surface of the source to the center of the detector, and for periods between 1 s and 1,000 min after the critical instantaneous event. Further efforts have been devoted to the determination of the delayed gamma source, by comparing the time-dependent energy spectra obtained from several methods. Overall, DFG dose rates calculated by each participant led to consistent results. Extra effort is under way to identify the cause of the remaining differences, by comparing precisely the gamma source, and particularly nuclides inventories.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Hierarchical Conceptual Model Event and Activity Domains for Forecasting State-Sponsored Civil Nuclear Power Activities

In FY20, the Savannah River National Laboratory and the Sanghani Center for Artificial Intelligence and Data Analytics (Virginia Tech) entered a collaboration funded by the Department of Energy’s Office of Defense Nuclear Nonproliferation Research and Development to develop a machine learning based modeling pipeline to extract proliferation events of interest from open data sources. The prototype modeling pipeline that was developed relies on the use of time dependent word embedding models to identify contextual shifts in key words and phrases that act as indicators of events of interest. The FY20- 21 efforts were focused on a narrow topical domain of forecasting “fissile core fabrication” at the Savannah River Site prior to its official announcement in 2018. In FY22, the research team was funded to continue development of the modeling pipeline by applying it to the problem of forecasting new, and/or significant changes to existing, civil nuclear power reactors around the world. In this effort, the development will focus on proving applicability to a broader topical domain and in data environments that may contain more sparse information, relative to the United States. In this report, the worldwide landscape of civil nuclear reactors is outlined, the timeline of interest is defined, and a hierarchical conceptual model is established to identify the activity domains of interest and the event domains of interest. This preliminary effort will guide the curation of a glossary of key terms for data acquisition, as well as the downstream modeling efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

User Access to Scientific Facilities via 5G: A Cyber Security Thought Experiment

5G is more than an over-the-air radio technology upgrade. It is a strategy to extend Mobile Network Operator service offerings beyond traditional voice, instant messaging and Internet access. 5G Mobile Network Operators will offer new telecommunication services that include enhanced guarantees of confidentiality, integrity and availability. How could such services change the way Science collaborations connect scientists to supercomputers and other scientific facilities? Current scientific collaborations implicitly trust cloud service providers to securely store and process data. The perceived risks of outsourcing Science data security are counterbalanced by assurances that cloud providers operate at a scale that allows them to implement security measures impractical for Science collaborations (e.g. continuous system administrator behavioral monitoring and strict individual separation of duties). If that is true for a cloud service provider like Amazon Web Services (2018 revenue: $25.7 billion), could it also be true for Mobile Network Operators like Verizon Wireless (2018 revenue: $91.7 billion) or AT&T Mobility (2018 revenue: $71.3 billion)? DOE Leadership Class supercomputer facility users currently access them from the public Internet via Secure Shell. The sponsors and operators of the supercomputer facilities have determined that the public Internet path between the Scientist’s Device and the Login Node does not natively provide enough confidentiality or integrity to protect those communications. Therefore, the facilities achieve additional confidentiality and integrity by requiring Secure Shell encryption across those untrusted network paths. Using 5G Network Slice technology, a Mobile Network Operator may offer communication services between supercomputer users and facilities that natively provide confidentiality and integrity guarantees. Sponsors and operators of supercomputer facilities may determine that these guarantees provide enough confidentiality and integrity to protect those communications. If so, a 5G Network Slice could replace an SSH session running over the public Internet. Finally, this use case could be extended to other Office of Science user facility access requirements. Consider microscopy instruments at (e.g.) the Center for Nanoscale Materials or the Environmental Molecular Sciences Laboratory. The embedded systems controlling such instruments may not always support encrypted network access technologies like SSH. 5G Network Slices may offer an alternative to current VPN or SSH tunneling techniques, with additional benefits like guaranteed minimum bandwidth.

5G↗
DOE OSTI2019

Accuracy of real-time multi-model ensemble forecasts for seasonal influenza in the U.S.

Seasonal influenza results in substantial annual morbidity and mortality in the United States and worldwide. Accurate forecasts of key features of influenza epidemics, such as the timing and severity of the peak incidence in a given season, can inform public health response to outbreaks. As part of ongoing efforts to incorporate data and advanced analytical methods into public health decision-making, the United States Centers for Disease Control and Prevention (CDC) has organized seasonal influenza forecasting challenges since the 2013/2014 season. In the 2017/2018 season, 22 teams participated. A subset of four teams created a research consortium called the FluSight Network in early 2017. During the 2017/2018 season they worked together to produce a collaborative multi-model ensemble that combined 21 separate component models into a single model using a machine learning technique called stacking. This approach creates a weighted average of predictive densities where the weight for each component is determined by maximizing overall ensemble accuracy over past seasons. In the 2017/2018 influenza season, one of the largest seasonal outbreaks in the last 15 years, this multi-model ensemble performed better on average than all individual component models and placed second overall in the CDC challenge. It also outperformed the baseline multi-model ensemble created by the CDC that took a simple average of all models submitted to the forecasting challenge. This project shows that collaborative efforts between research teams to develop ensemble forecasting approaches can bring measurable improvements in forecast accuracy and important reductions in the variability of performance from year to year. Efforts such as this, that emphasize real-time testing and evaluation of forecasting models and facilitate the close collaboration between public health officials and modeling researchers, are essential to improving our understanding of how best to use forecasts to improve public health response to seasonal and emerging epidemic threats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Fundamental Studies of the Vibrational, Electronic, and Photophysical Properties of Tetrapyrrolic Architectures

The ability to capture and utilize light in the near-ultraviolet (NUV), visible and near-infrared (NIR-I and NIR-II) spectral regions (i.e., 320–400, 400–700, 700–1000, 1000–1700 nm) is essential for any solar-energy conversion scheme. Nature employs chlorophylls and bacteriochlorophylls in light-harvesting architectures to absorb light in the blue and red/NIR regions. Accessory pigments (carotenoids, bilins) augment absorption of the (bacterio)chlorophylls in the green region. The harvested energy is funneled to a reaction center protein, where charge separation occurs. Subsequent migration of the electron and the hole stabilizes and stores the energy from light via redox chemistry. The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program under this DOE grant has been to develop tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy and separate charge with high efficiency. Integral to the program has been iterative cycles of design, synthesis and characterization that provided deep insights into the relationships between chemical composition, electronic structure, and key static and dynamic properties (vibrational, redox, photophysical, energy/charge transfer) of tetrapyrrolic systems. Such architectures included monomers, dyads, larger arrays, and complexes with accessory components. The objective was to develop molecular designs and guiding principles to enhance current and future energy-conversion schemes. Molecular arrays targeted to address one or more fundamental questions concerning light harvesting and energy/charge transfer were constructed from analogues of the naturally occurring hemes, chlorophylls and bacteriochlorophylls. Diverse, tunable synthetic building blocks were prepared that spanned the three respective tetrapyrrole families, which are the porphyrins, chlorins and bacteriochlorins. Thus, the research focused on porphyrins as well as synthetic surrogates for chlorophylls (chlorins, 13 1 -oxophorbines and chlorin-imides) and bacteriochlorophylls (bacteriochlorins, bacterio-13 1 -oxophorbines and bacteriochlorin-imides), generically termed hydroporphyrins. Although the three tetrapyrrole classes (porphyrins, chlorins and bacteriochlorins) absorb light strongly in the violet-blue spectral region, the long-wavelength absorption band typically lies in the green-orange, red, and NIR regions, respectively, with increasing intensity. Understanding the spectra, electronic structure, and energy/charge-transfer properties of such tetrapyrrolic macrocycles is of central importance for the rational design of molecular architectures for solar-energy conversion. Our integrated program of molecular design and synthesis coupled with a variety of spectroscopic, electrochemical, and computational studies have probed from first principles how structural and electronic properties of tetrapyrrolic macrocycles dictate spectral properties as well as the rates of ground-state hole/electron transfer and excited-state energy flow in multicomponent architectures. Individual molecules and multicomponent architectures were designed to test ideas of fundamental importance, often requiring the development of new synthetic methodology. The members of the collaborative team had almost daily discussions by phone and/or e-mail concerning design of molecules, flow of compounds between the labs, planning of physical characterization studies, discussing results and analysis and integrating into design of next generation architectures, and the preparation of manuscripts. Furthermore, students and postdocs in the different labs routinely communicated with one another to facilitate the advancement of the research activities. In short, a highly integrated and collaborative research program was well established among the groups. The research effort involved molecular design and synthesis of synthetic molecular architectures by the Lindsey group integrated with physicochemical and photophysical characterization by the Bocian group and the Holten&Kirmaier group (Figure 2). The Bocian group carried out electrochemical, electron paramagnetic resonance (EPR), resonance Raman (RR), and Fourier-transform infrared (FT-IR) studies, as well as density functional theory (DFT) calculations and the time-dependent extension (TDDFT) to gain insight into excited-state properties. The Holten&Kirmaier group carried out static and time-resolved absorption and fluorescence spectroscopy studies and simulated absorption spectra using molecular orbital (MO) energies from DFT as input to the four-orbital model to complement the TDDFT calculations. The combined measurements provided understanding of the vibrational/electronic properties of the individual molecules and the changes that occur upon incorporation into multicomponent architectures. This information underpinned elucidating the mechanisms and timescales of ground-state hole/electron transfer and excited-state energy and charge transfer.

14 SOLAR ENERGY↗
DOE OSTI2022

The Geothermal Data Repository: Ten Years of Supporting the Geothermal Industry with Open Access to Geothermal Data

The Department of Energy's (DOE) Geothermal Data Repository (GDR) is celebrating its tenth anniversary! Over the last decade it has grown from the simple idea of storing public data in a centralized location to a valuable tool at the center of the US geothermal scientific community and an integral part of the DOE Geothermal Technologies Office (DOE GTO) project management strategy. Researchers funded by the DOE GTO have contributed over 1,300 data submissions to the GDR. These data have been used to further advancements in geothermal science, economic analysis, exploration, research, development, and operational efficiency. The adoption of open data methodologies and a data management strategy that prioritizes universal open access and standardized, interoperable data have further increased the value of GDR data, making them available across a distributed network of data sharing partners and improving their utility to other industries and related fields, including material science and space exploration. Incorporating feedback from users has been critical to the GDR's success, allowing it to grow over the years to meet the evolving needs of the geothermal community. This paper will explore some of many changes that occurred throughout the GDRs tenure and the lessons learned along the way, as well as highlight some of the new features and recent improvements that been implemented to support innovation, reduce duplication of effort, and advance the geothermal industry as a whole.

access↗
DOE OSTI2018

Engage second wave ECP/CEED applications

The CEED co-design center aims to impact a wide range of ECP application teams through focused 1-to-1 and 1-to many interactions, facilitated by CEED application liaisons, ultimately targeted to provide easy-to-use discretization libraries for high-order FEM-based application simulations. The goal of this milestone was to extend our reach by identifying a second wave of ECP applications that can benefit from the efficient discretization algorithms and software developed in CEED. These applications were added to the list of the CEED first wave ECP applications (ExaSMR and MARBL), which continue to be main targets for our work. As part of the milestone, we also appointed liaisons on the CEED team that will be responsible for engaging each application, identifying its challenging discretization needs, and outlining a plan for interaction with CEED. Working with all CEED thrusts, the liaisons will be ultimately responsible for ensuring the adoption of CEED technologies in each application as well as for demonstrating their benefits. The selected second wave applications and CEED liaisons are: Urban - liaison Aleks Obabko (ANL), ExaWind - liaison Paul Fischer (UIUC), and ExaAM - liaison Tzanio Kolev (LLNL). In addition to details and results from these efforts, in this document we report on other project-wide activities performed in Q1 of FY19, including: engagements with performing scaling on V100 GPUs, collaboration with ECP/MPICH, participation in ECP/ST’s E4S release, the Laghos-2.0 release, papers, presentations, and other outreach efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

The ENDF/B Nuclear Data Library and Its Impact on Reactor Simulations

The ENDF/B library, which is developed, maintained, and distributed by the Cross Section Evaluation Working Group, is the main source of nuclear data for analyses and computational simulations in nuclear applications, like different nuclear reactors concepts, radiation shielding, medical applications, astrophysics, etc. The library is constantly being improved and updated, with each release bringing an optimal representation of nuclear interactions as they are understood in their time. The most recent release, ENDF/B-VIII.1, represents a significant improvement in terms of the performance and consistency of the measured differential data relative to previous versions, as it combines the most recent experimental differential data and advanced theoretical nuclear models. As one of the many highlights, ENDF/B-VIII.1 restores a high-burnup depletion performance, comparable to ENDF/B-VII.1, that had been degraded in ENDF/B-VIII.0, while further improving the performance in criticality benchmarks, such as those in the Mosteller’s suite. Additionally noteworthy is the improved performance of ENDF/B-VIII.1 in radiation shielding and thick-target leakage spectrum integral experiments, which are also important for fusion and reactor applications. In this work we present in a very summarized way the main updates implemented in the ENDF/B-VIII.1 release and its main impacts, and also begin to delineate the path forward as to what to expect in the future for the next ENDF/B release, which, based on the timeline of the past few releases, is estimated to happen around 5 years from now. We emphasize that the ENDF/B-VIII.1 release was the product of an enormous collaborative effort among many authors and that for a complete detailed picture, the reader is strongly encouraged to refer to the article accompanying the release, which is currently in the publication process, but available as preprint [G. P. A. Nobre et al. arXiv Preprint arXiv: 2511.03564 (2025)].

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Status of New Models Hosted on the Virtual Test Bed (VTB) in 2024

The National Reactor Innovation Center (NRIC) mission is to support deployment of novel reactor concepts. This is achieved by providing physical and virtual spaces for building and testing various components, systems, and complete pilot plants. The Virtual Test Bed (VTB) represents the virtual counterpart to the physical test bed. It is in development in collaboration with the Department of Energy’s (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The mission of the VTB is to accelerate the deployment and licensing of advanced reactors by leveraging state-of-the-art modeling and simulation (M&S) tools developed by the DOE NEAMS program. This is accomplished by three primary means: (1) openly hosting simulations that showcase analysis capabilities, (2) continuously testing the models hosted against code updates to avoid deprecation, and (3) filling key M&S gaps that are relevant for the physical NRIC test beds. The VTB repository consists of two sub-entities: 1. A documentation website detailing the models (https://mooseframework.inl.gov/virtual_test_bed). 2. A GitHub repository that hosts the corresponding files (https://github.com/idaholab/virtual_test_bed). Previous documentation on the models hosted in the VTB can be found in [1,2,3,4]. These references also include additional background information on the various NEAMS codes showcased in the VTB (which is omitted here for brevity). This paper primarily provides a status update of the most recent additions to the repository.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗