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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Predictive Radiation Oncology – A New NCI–DOE Scientific Space and Community

With a widely attended virtual kickoff event on January 29, 2021, the National Cancer Institute (NCI) and the Department of Energy (DOE) launched a series of 4 interactive, interdisciplinary workshops—and a final concluding “World Café” on March 29, 2021—focused on advancing computational approaches for predictive oncology in the clinical and research domains of radiation oncology. These events reflect 3,870 human hours of virtual engagement with representation from 8 DOE national laboratories and the Frederick National Laboratory for Cancer Research (FNL), 4 research institutes, 5 cancer centers, 17 medical schools and teaching hospitals, 5 companies, 5 federal agencies, 3 research centers, and 27 universities. Here we summarize the workshops by first describing the background for the workshops. Participants identified twelve key questions—and collaborative parallel ideas—as the focus of work going forward to advance the field. These were then used to define short-term and longer-term “Blue Sky” goals. In addition, the group determined key success factors for predictive oncology in the context of radiation oncology, if not the future of all of medicine. These are: cross-discipline collaboration, targeted talent development, development of mechanistic mathematical and computational models and tools, and access to high-quality multiscale data that bridges mechanisms to phenotype. The workshop participants reported feeling energized and highly motivated to pursue next steps together to address the unmet needs in radiation oncology specifically and in cancer research generally and that NCI and DOE project goals align at the convergence of radiation therapy and advanced computing.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins↗
DOE OSTI2013

Optimizing Metalloporphyrin-Catalyzed Reduction Reactions for In Situ Remediation of DOE Contaminants

Past activities have resulted in a legacy of contaminated soil and groundwater at Department of Energy facilities nationwide. Uranium and chromium are among the most frequently encountered and highest-priority metal and radionuclide contaminants at DOE installations. Abiotic chemical reduction of uranium and chromium at contaminated DOE sites can be beneficial because the reduced metal species are less soluble in water, less mobile in the environment, and less toxic to humans and ecosystems. Although direct biological reduction has been reported for U(VI) and Cr(VI) in laboratory studies and at some field sites, the reactions can sometimes be slow or even inhibited due to unfavorable environmental conditions. One promising approach for the in-situ remediation of DOE contaminants is to develop electron shuttle catalysts that can be delivered precisely to the specific subsurface locations where contaminants reside. Previous research has shown that reduction of oxidized organic and inorganic contaminants often can be catalyzed by electron shuttle systems. Metalloporphyrins and their derivatives are well known electron shuttles for many biogeochemical systems, and thus were selected to study their catalytic capabilities for the reduction of chromium and uranium in the presence of reducing agents. Zero valent iron (ZVI) was chosen as the primary electron donor in most experimental systems. Research proceeded in three phases and the key findings of each phase are reported here. Phase I examined Cr(VI) reduction and utilized micro- and nano-sized ZVI as the electron donors. Electron shuttle catalysts tested were cobalt- and iron-containing metalloporphyrins and Vitamin B12. To aid in the recycle and reuse of the nano-sized ZVI and soluble catalysts, sol-gels and calcium-alginate gel beads were tested as immobilization/support matrices. Although the nano-sized ZVI could be incorporated within the alginate gel beads, preliminary attempts to trap it in sol-gels were not successful. Conversely, the water-soluble catalysts could be trapped within sol-gel matrices but they tended to leach out of the alginate gel beads during use. In general, immobilization of the nano-sized ZVI in gel beads and of the catalysts in sol-gels tended to result in slower rates of Cr(VI) reduction, but these effects could be overcome to some extent by using higher reactant/catalyst concentrations. In addition, the lowering of their effectiveness would likely be offset by the benefits obtained when recycling and reusing the materials because they were immobilized. Addition of the catalytic electron shuttles will be most useful when the micro-sized or nano-sized ZVI becomes less reactive with reaction time. Continued work in Phase II in the area of nano-sized ZVI immobilization led to procedures that were successful in incorporating the iron particles in sol-gel matrices. The water-soluble reductants sodium dithionite and L-ascorbic acid were also tested, but their use appeared to lead to formation of complexes with the uranyl cation which limited their effectiveness. Also, although the sol-gel supported nano-sized ZVI showed some promise at reducing uranium, the fluoride used in the sol-gel synthesis protocol appeared to lead to formation of uranyl-fluoride complexes that were less reactive. Because hexavalent chromium is an anion which does not form complexes with fluoride, it was used to demonstrate the intrinsic reactivity of the sol-gel immobilized nano-sized ZVI. Consistent with our observations in Phase I, the sol-gel matrix once again slowed down the reduction reaction but the expected benefits of recycle/reuse should outweigh this adverse effect. The major emphasis in Phase III of this study was to simultaneously incorporate nano-sized ZVI and water-soluble catalysts in the same sol-gel matrix. The catalysts utilized were cobalt complexes of uroporphyrin and protoporphyrin and Cr(VI) reduction was used to test the efficacy of the combined "catalyst + reductant" sol-gel matrix. When enough catalyst was added to the sol-gels, enhancement of the Cr(VI) reduction reaction was observed. At the lowest levels of catalyst addition, however, the rates of Cr(VI) reduction were similar to those systems which only used sol-gel immobilized nano-sized ZVI without any catalyst present. These findings suggest future areas of research that should be pursued to further optimize abiotic reduction reactions of metals with combined "catalyst + reductant" matrices.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Parallel tools GUI framework-DOE SBIR phase I final technical report

Many parallel performance, profiling, and debugging tools require a graphical way of displaying the very large datasets typically gathered from high performance computing (HPC) applications. Most tool projects create their graphical user interfaces (GUI) from scratch, many times spending their project resources on simply redeveloping commonly used infrastructure. Our goal was to create a multiplatform GUI framework, based on Nokia/Digia’s popular Qt libraries, which will specifically address the needs of these parallel tools. The Parallel Tools GUI Framework (PTGF) uses a plugin architecture facilitating rapid GUI development and reduced development costs for new and existing tool projects by allowing the reuse of many common GUI elements, called “widgets.” Widgets created include, 2D data visualizations, a source code viewer with syntax highlighting, and integrated help and welcome screens. Application programming interface (API) design was focused on minimizing the time to getting a functional tool working. Having a standard, unified, and userfriendly interface which operates on multiple platforms will benefit HPC application developers by reducing training time and allowing users to move between tools rapidly during a single session. However, Argo Navis Technologies LLC will not be submitting a DOE SBIR Phase II proposal and commercialization plan for the PTGF project. Our preliminary estimates for gross income over the next several years was based upon initial customer interest and income generated by similar projects. Unfortunately, as we further assessed the market during Phase I, we grew to realize that there was not enough demand to warrant such a large investment. While we do find that the project is worth our continued investment of time and money, we do not think it worthy of the DOE's investment at this time. We are grateful that the DOE has afforded us the opportunity to make this assessment, and come to this conclusion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Understanding the Subsurface Reactive Transport of Transuranic Contaminants at DOE Sites

Our primary hypothesis is that actinides can interact with surfaces in fundamentally different ways than other metals, metalloids, and oxyanions and that this fundamental difference requires new approaches to studying and modeling transuranic sorption to minerals and geomedia. This project supports a key mission of the SBR program to develop sufficient scientific understanding such that DOE sites will be able to incorporate coupled physical, chemical, and biological processes into decision making for environmental management and long-term stewardship, while also supporting DOE’s commitment to education, training, and collaboration with DOE user facilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

DOE Chair of Excellence in Environmental Disciplines-Final Technical Report

The report Massie Chair of Excellence Program at Universidad del Turabo, contract DE-FG02-95EW12610, during the period of 9/29/1995 to 9/29/2011. The initial program aims included development of academic programs in the Environmental Sciences and Engineering, and Research and Development focused initially on environmentally friendly processes and later revised also include: renewable energy and international cooperation. From 1995 -2005, the Program at UT lead the establishment of the new undergraduate program in electrical engineering at the School of Engineering (SoE), worked on requirements to achieve ABET accreditation of the SoE B.S. Mechanical Engineering and B.S. Electrical Engineering programs, mentored junior faculty, taught undergraduate courses in electrical engineering, and revised the electrical engineering curriculum. Engineering undergraduate laboratories were designed and developed. The following research sub-project was developed: Research and development of new perovskite-alumina hydrogen permeable asymmetrical nanostructured membranes for hydrogen purification, and extremely high specific surface area silica materials for hydrogen storage in the form of ammonia, Dr. Rolando Roque-Malherbe Subproject PI, Dr. Santander Nieto and Mr. Will Gómez Research Assistants. In 2006, the Massie Chair of Excellence Program was transferred to the National Nuclear Security Agency, NNSA and DNN. DoE required a revised proposal aligned with the priorities of the Administration. The revised approved program aims included: (1) Research (2) Student Development: promote the development of minority undergraduate and graduate students through research teams, internships, conferences, new courses; and, (3) Support: (a) Research administration and (b) Dissemination through international conferences, the UT Distinguished Lecturer Series in STEM fields and at the annual Universidad del Turabo (UT) Researchers Conference. Research included: Sub-Project 1: Synthesis and Characterization of low Refractive Index Aerogel Silica for Cherenkov Counters- Dr. Rolando Roque-Malherbe Sub-project PI, Dr. Jose Duconge Sub-project Co-PI, Dr. Santander Nieto Assistant Researcher, Francisco Diaz and Carlos Neira Associate Researchers. The initial aim of this sub-project was changed to the synthesis and characterization of extremely high specific surface area aerogel silica for gas storage. A high specific surface area silica gel that has applications in gas drying, cleaning operation useful in nuclear industry in process was developed. Sub-Project 2: Investigation Study of Magnetic and Electronic Transport Properties at Material Interfaces in Magnetic Multilayer Heterostructure using Gd. – Dr. Yazan Hijazi, Sub-project Co-PI. UT developed the capability and infrastructure to produce high quality thin-film magnetic films and magnetic multilayer structures with fine control over film quality and thickness using sputter deposition capability to perform in-house electric and magnetic characterization of these films. The research experimentally quantified the effect of Gd incorporation within the magnetic multilayer structure and produce magnetic media with exchanged decoupled multilevel magnetic anisotropy. From September 2006 to September 2011 the Massie Chair produced nineteen (19) publications, (including 3 books), five (5) presentations and three (3) international conferences abstracts. A total of fourteen (14) undergraduates and (6) graduate students acquired research experience. Two Ph.D. students presented their dissertations on topics related to nuclear energy and graduated as follows: María Cotto (May 2009) and Eric Calderón (May 2011). Five of the participating undergraduate students graduated: Ramon Polanco (BSME, May 2009), Jason Pérez (BSEE, May 2008), Rafael Colón (BSME, May 2008), Jessenia Marfisi (BS Chemistry, May 2008). Eleven (11) students were sent to National Laboratories (LANL, SNL and LLNL), NNSA and DoE facilities for summer internships. Twenty eight (28) undergraduate students participated in Summer Internships (2010, 2011) at the Puerto Rico Energy Center (PREC). Four international energy symposiums were held aligned with the DoE and the NNSA missions and dissemination of Massie Chair research activities (660 attendees). Academic programs developed or revised under advice of the Massie Chair: Ph.D. in Environmental Sciences (revised); MSc in Environmental Sciences (revised); MSc in Mechanical Engineering with concentration in Alternative Energy (new); BS in Industrial Management & Engineering (revised to fulfill the ABET requirements); BS in Civil Engineering including an environmental option (new); BS in Electrical Engineering (revised); and, Associate in Renewable Energy (new). The Puerto Rico Energy Center (PREC) was designed and developed under the Massie Chair initiative. Thirty-three (33) proposals were developed and submitted during the period of which 12 were approved in the amount of $ $1,931,306.

36 MATERIALS SCIENCE↗
DOE OSTI2014

DOE Advanced Scientific Advisory Committee (ASCAC): Workforce Subcommittee Letter

Simulation and computing are essential to much of the research conducted at the DOE national laboratories. Experts in the ASCR ¬relevant Computing Sciences, which encompass a range of disciplines including Computer Science, Applied Mathematics, Statistics and domain Computational Sciences, are an essential element of the workforce in nearly all of the DOE national laboratories. This report seeks to identify the gaps and challenges facing DOE with respect to this workforce. This letter is ASCAC’s response to the charge of February 19, 2014 to identify disciplines in which significantly greater emphasis in workforce training at the graduate or postdoctoral levels is necessary to address workforce gaps in current and future Office of Science mission needs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2015

CILogon-HA. Higher Assurance Federated Identities for DOE Science

The CILogon-HA project extended the existing open source CILogon service (initially developed with funding from the National Science Foundation) to provide credentials at multiple levels of assurance to users of DOE facilities for collaborative science. CILogon translates mechanism and policy across higher education and grid trust federations, bridging from the InCommon identity federation (which federates university and DOE lab identities) to the Interoperable Global Trust Federation (which defines standards across the Worldwide LHC Computing Grid, the Open Science Grid, and other cyberinfrastructure). The CILogon-HA project expanded the CILogon service to support over 160 identity providers (including 6 DOE facilities) and 3 internationally accredited certification authorities. To provide continuity of operations upon the end of the CILogon-HA project period, project staff transitioned the CILogon service to operation by XSEDE.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

DOE-Managed HLW and SNF Research: FY15 EBS and Thermal Analysis Work Package Status.

This report examines the technical elements necessary to evaluate EBS concepts and perform thermal analysis of DOE-Managed SNF and HLW in the disposal settings of primary interest – argillite, crystalline, salt, and deep borehole. As the disposal design concept is composed of waste inventory, geologic setting, and engineered concept of operation, the engineered barrier system (EBS) falls into the last component of engineered concept of operation. The waste inventory for DOE-Managed HLW and SNF is closely examined, with specific attention to the number of waste packages, the size of waste packages, and the thermal output per package. As expected, the DOE-Managed HLW and SNF inventory has a much smaller volume, and hence smaller number of canisters, as well a lower thermal output, relative to a waste inventory that would include commercial spent nuclear fuel (CSNF). A survey of available data and methods from previous studies of thermal analysis indicates that, in some cases, thermo-hydrologic modeling will be necessary to appropriately address the problem. This report also outlines scope for FY16 work -- a key challenge identified is developing a methodology to effectively and efficiently evaluate EBS performance in each disposal setting on the basis of thermal analyses results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

DOE Hydrogen and Fuel Cells Program 2017 Annual Merit Review and Peer Evaluation Report

The fiscal year 2017 U.S. Department of Energy (DOE) Hydrogen and Fuel Cells Program Annual Merit Review and Peer Evaluation Meeting (AMR), in conjunction with DOE's Vehicle Technologies Office AMR, was held from June June 5-9, 2017, in Washington, D.C. This report is a summary of comments by AMR peer reviewers about the hydrogen and fuel cell projects funded by DOE's Office of Energy Efficiency and Renewable Energy.

08 HYDROGEN↗
DOE OSTI2016

DOE Hydrogen and Fuel Cells Program 2016 Annual Merit Review and Peer Evaluation Report

The fiscal year 2016 U.S. Department of Energy (DOE) Hydrogen and Fuel Cells Program Annual Merit Review and Peer Evaluation Meeting (AMR), in conjunction with DOE's Vehicle Technologies Office AMR, was held from June 6-10, 2016, in Washington, D.C. This report is a summary of comments by AMR peer reviewers about the hydrogen and fuel cell projects funded by DOE's Office of Energy Efficiency and Renewable Energy.

08 HYDROGEN↗
DOE OSTI2014

Summary of DOE-EM Funded SRNL FY14 Activities Supporting the Joint EM-NE-SC International Study of Glass Behavior Over Geologic Time Scales

The Savannah River National Laboratory (SRNL) participates in collaborative research activities with personnel from Pacific Northwest National Laboratory (PNNL), Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL) involving the study of glass behavior over geologic time scales. The research areas span both modeling and experimental efforts and are funded by both DOE-EM and DOE-NE. The purpose of this memorandum is to summarize the FY14 DOE-EM funded activities performed by SRNL (HQTD1005, 2014).

36 MATERIALS SCIENCE↗
DOE OSTI2019

US DOE Better Plants Program Energy Treasure Hunt Exchange Toolkit

The US Department of Energy’s (DOE’s) Better Buildings, Better Plants Program works with manufacturing companies to improve their facilities’ energy efficiency. By partnering with the program, companies commit to long-term energy efficiency goals, typically 25% energy savings in 10 years. The program provides technical support to help partners obtain their goals and recognizes partners’ outstanding achievements. One of the technical support offerings from the program is the Energy Treasure Hunt Exchange In-Plant Training. The Treasure Hunt Exchange is an adaptation of the Kaizen methodology for energy efficiency originally developed by Toyota. DOE developed the Energy Treasure Hunt Exchange Toolkit to facilitate program partners’ execution of the energy treasure hunt processes. The toolkit covers three phases of an energy treasure hunt for all major energy systems: pump systems, fan systems, process heating systems, process cooling systems, steam systems, compressed air systems, lighting systems, and motor systems. All the tools included in the toolkit can be downloaded from the DOE website. The purpose of this report is to provide Better Plants partners an overview of the toolkit and detailed descriptions of its capabilities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Review of Cementitious Materials Development and Applications That Have Supported DOE-EM Missions: Waste Treatment, Conditioning, Containment Structures, Tank Closures, Facility Decommissioning, Environmental Restoration, and Structural Assessments

The Department of Energy (DOE) is tasked with managing the legacy defense wastes that resulted from nuclear materials production and nuclear arms development. Nuclear-waste management encompasses generation, processing (treatment and packaging), storage, transport, and disposal. To date, there are over 100 million gallons of liquid radioactive and chemical mixed wastes within the Department of Energy complex as well as solid waste, debris, and environmental restoration media that require disposal. DOE has been able to meet the challenges involved in dispositioning this waste using unique technical approaches and application-specific data required due to the nature of the constituents to be managed (e.g., long-lived radionuclides and highly mobile radionuclides in the near surface environments). Cementitious materials have played a prominent role historically in the successful disposition of these wastes, in the reduction of risk to the public, and in the closure of decommissioned tanks and facilities across the DOE complex.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

DOE National Laboratories' Computational Facilities - Research Workshop Report

DOE-ASCR researchers and computational facilities staff convened at Argonne National Laboratory for a two-day workshop on April 17–18, 2019. The intent of the workshop was to understand the requirements and challenges of the DOE computational facilities and to discuss and brainstorm research directions that can have an impact on DOE computational facilities. This report documents the background information on the workshop, its purpose and structure, the challenges the computational facilities are facing, and the key research directions of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

AI for Science: Report on the Department of Energy (DOE) Town Halls on Artificial Intelligence (AI) for Science

The report documents the DOE Town Halls held during 2019 at Argonne National Laboratory, Oak Ridge National Laboratory, Lawrence Berkeley National Laboratory, and in Washington, DC. From July to October 2019, the Argonne, Oak Ridge, and Berkeley National Laboratories hosted a series of four town hall meetings attended by more than 1,000 U.S. scientists and engineers. The goal of the town hall series was to examine scientific opportunities in the areas of artificial intelligence (AI), Big Data, and high-performance computing (HPC) in the next decade, and to capture the big ideas, grand challenges, and next steps to realizing these opportunities. In this report and in the Department of Energy (DOE) laboratory community, we use the term “AI for Science” to broadly represent the next generation of methods and scientific opportunities in computing, including the development and application of AI methods (e.g., machine learning, deep learning, statistical methods, data analytics, automated control, and related areas) to build models from data and to use these models alone or in conjunction with simulation and scalable computing to advance scientific research. The AI for Science town hall discussions focused on capturing the transformational uses of AI that employ HPC and/or data analysis, leveraging data sets from HPC simulations or instruments and user facilities, and addressing scientific challenges unique to DOE user facilities and the agency’s wide-ranging fundamental and applied science enterprise.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Proposal to use the DOE-STD-3009-2014 Methodology to Prepare the Documented Safety Analysis (DSA) for Research Reactor Nuclear Facilities

Sandia National Laboratories (SNL) personnel operate a low power research reactor (the Annular Core Research Reactor, or ACRR), and a zero-power critical experiment assembly referred to as CX. In accordance with 10 CFR 830, Subpart B, Appendix A, the acceptable methodology for developing a Documented Safety Analysis (DSA) for DOE nuclear reactors is the Nuclear Regulatory Commission’s (NRC’s) Regulatory Guide 1.70 (RG 1.70). RG 1.70 does not address certain areas required by 10 CFR 830 and expected by DOE (e.g., full facility hazard analysis).Thus, the current DSAs for SNL’s reactor nuclear facilities are based on RG 1.70, but also of necessity supplemented by DOE-STD-3009-94 methods. SNL personnel, in consultation with the National Nuclear Security Administration (NNSA) Sandia Field Office (SFO), have concluded that an alternate methodology is preferred to RG 1.70. The details of the proposal, and the reasons motivating its development, are discussed in the order described below. The proposed alternate methodology will be applicable to the ACRR and the CX (i.e., it will be applicable to nuclear facilities in which a reactor and/or a critical assembly will be operated).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

The National Virtual Biotechnology Laboratory Symposium: Harnessing the unique strengths of DOE to tackle the biotechnology challenges of COVID-19, October 28, 2020

This virtual symposium was held to highlight the impact the U.S. Department of Energy’s (DOE) National Virtual Biotechnology Laboratory (NVBL) has had utilizing the unique capabilities of the DOE to tackle the science and technology challenges associated with COVID-19, and to discuss areas in which the NVBL can have impact in the future. With perspectives from Chris Fall, Director, Office of Science, DOE, and William A. Bookless, Principal Deputy Administrator of the National Nuclear Security Administration, the event featured Presentations from lead investigators reporting progress in: Epidemiological modeling, Therapeutics, Testing, Understanding transport of the virus, and Solving issues around supply chain challenges. In addition, keynote speakers from outside the NVBL discussed the upcoming science and technology needs in computing, testing and surveillance, and vaccines. The event was aimed at the S&T community, media, and general public.

59 BASIC BIOLOGICAL SCIENCES↗