Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “complexants”

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 1,297 records · Page 72

Vadose Zone Model for B Complex for Composite Analysis

The objectives of the vadose modeling for the updated Hanford Site composite analysis (CA) are to simulate the flow and transport of water and radionuclide releases from the surface to the water table and to provide radionuclide transfer rates for the plateau to river (P2R) model, version 8.3. Water additions include natural recharge and water discharged to the ground as a result of industrial processes associated with Hanford Site operations. Contaminant sources include radionuclides in water discharged to the ground during operations and radionuclides disposed “dry” in solid waste burial grounds or other means. The simulation time starts in 1943 and ends at 12070, which is 10,000 years after assumed Hanford Site closure in 2070. The scope of this ECF is to document the development and results of the B Complex vadose zone model. The B Complex model encompasses the region around single-shell tank farms 241-B, 241-BX, and 241-BY, and adjacent cribs, trenches, and burial grounds in the northwestern part of the 200 East Area. Sources of waste to this area were primarily from B Plant (221-B) and U Plant (221-U).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Machine Learning in Environmental Chemistry: Application to Surface Complexation Modeling

Environmental chemistry – or biogeochemistry – is the scientific discipline typically invoked when examining and quantifying groundwater or surface water contamination, and nutrient cycling in the environment. Over the last three decades, there have been significant advances in mechanistic model development to describe and predict these complex biogeochemical processes. In particular, surface complexation models (SCMs) have been developed to describe the rock/soil surface reactions of metals and radionuclides, and their partitioning between various mobile species in the aqueous phase or immobile species sorbed on solid surfaces. Often represented by a simplified linear isotherm constant – Kd – in reactive transport models, these reactions play a critical role in many environmental science applications; particularly in contamination risk assessments and nuclear waste disposal performance assessments. In the past several decades, efforts by various institutions across the world have focused on developing SCMs based on datasets from laboratory measurements, including the identification of key parameters such as equilibrium constants.

54 ENVIRONMENTAL SCIENCES↗

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Negative Ion Formation in Complex Heavy Systems

The project’s primary objective is to gain a fundamental theoretical understanding of the near-threshold electron attachment mechanism in low energy electron elastic scattering from complex heavy systems through the calculation of integral and differential cross sections and extract reliable electron affinities (EAs). The complex angular momentum (CAM), also known as Regge-pole methodology wherein is fully embedded the crucial electron-electron correlations and the core polarization interaction, is used for the investigations. Regge trajectories allow us to probe electron attachment at the fundamental level near threshold, thereby uncovering new manifestations, including the mechanism of nanocatalysis, and determine reliable EAs. Low-energy electron elastic scattering total cross sections (TCSs) for the lanthanide and actinide atoms and the fullerene molecules are calculated. From the TCSs ground, metastable and excited states anionic binding energies (BEs) are extracted and compared with the available measured and/or calculated EAs. Significantly, our calculated ground state anionic BEs correspond to the theoretically challenging to calculate EAs and they are used to assess the reliability of existing EAs. Doubly charged negative ions of atoms and molecules are proposed as novel tunable catalysts and demonstrated in the oxidation of water into peroxide. Negatively charged fullerene molecules are used to catalyze water oxidation to peroxide and water synthesis from H 2 and O 2 as well. Violation of time-reversal and particle-hole symmetries in strongly correlated Fermi systems are reviewed with the collaboration involving the International Laboratory of Fermi Condensation.

74 ATOMIC AND MOLECULAR PHYSICS↗

Peer Review Comments on the Authorized Limits Technical Document (OREM-19-2573) for Disposal of Waste Containing Residual Radioactive Material at the U.S. Department of Energy Industrial Landfill IV, Y-12 National Security Complex, Oak Ridge, Tennessee

Argonne National Laboratory is assigned responsibility by DOE/EM-4 to conduct a peer review of the proposed Authorized Limits (ALs) for disposal of waste containing residual radioactive material at the U.S. Department of Energy (DOE) Industrial Landfill IV, Y-12 National Security Complex, Oak Ridge, Tennessee. The ALs document package (Document Number OREM-19-2573, dated May 2020) was sent to Argonne by DOE on June 1, 2020 (Oak Ridge 2020a). Argonne started the review immediately and held several BlueJeans meetings with Oak Ridge and DOE to discuss review comments. The first BlueJeans meeting was June 17, 2020. Oak Ridge presented a briefing of the AL package, followed by discussion of the assumptions, methodology, and parameters used in the analysis. A follow-up BlueJeans meeting was held on June 24, 2020, at which Argonne presented both general and specific review comments in PowerPoint slides. This set of slides - Review Comments on the “Authorized Limits for Disposal of Waste Containing Residual Radioactive Material at DOE Industrial Landfill IV, Y-12 National Security Complex, Oak Ridge, Tennessee” - was then emailed to Oak Ridge and DOE after the BlueJeans meeting on June 24, 2020. A PDF version of this slide set is included as Appendix A.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Establishing an Early CO 2 Storage Complex in Kemper County, Mississippi (ECO 2 S) (CarbonSAFE Phase II, Final Report)

The CarbonSAFE Phase II: Storage Complex Feasibility project, entitled “Establishing an Early CO 2 Storage Complex in Kemper County, Mississippi: Project ECO 2 S,” demonstrates that the subsurface adjacent to the Kemper County energy facility can safely and permanently store commercial-scale volumes of carbon dioxide (CO 2 ). Project ECO 2 S is led by the Southern States Energy Board (SSEB). Mississippi Power Company (MPC) serves as the site host. The project includes technical and field implementation support from Advanced Resources International (ARI) and obtains analytical support from two national laboratories (Los Alamos and Lawrence Berkeley), a host of universities, and other key participants. A 30,000-acre area of interest was established. Three new characterization wells were drilled to facilitate the detailed geologic analyses, characterization, and modeling of three prospective storage reservoirs. The results verify and validate that the subsurface reservoirs examined have gigatonne CO 2 storage potential. This final report documents the achievements of the project team in successfully attaining the goals and objectives set forth for the project and summarizes the results of the feasibility study.

01 COAL, LIGNITE, AND PEAT↗

Learning from learning machines: improving the predictive power of energy-water-land nexus models with insights from complex measured and simulated data

Focal Area(s): Insights gleaned from complex data (observed and simulated) using AI; Predictive modeling through the use of AI techniques and AI-derived model components, including physics- and knowledge-informed models; Energy-water-land nexus and integrated energy systems – models of MultiSector dynamics. Science Challenge: Scientific communities are in need of tools for the computational integration of physics-based models, experimental data, and empirical/observational studies across a broad range of temporal and spatial scales to explore and meet EESSD grand challenges. We require AI algorithms for the discovery of process-drivers in the Earth-energy-human system and to link them with complex measured and simulated data. We aim to understand the energy-water-land nexus, particularly under extreme forcing scenarios and rare events, leveraging scale-aware AI process models, including probabilistic uncertainties, and benefiting from the emerging 5G-enabled landscape-scale sensing and edge computing capabilities. These models are needed to identify instabilities and tipping points that manifest extreme system behaviors with consequences for integrated energy systems and the environment. This work requires fundamental advances in uncertainty quantification, in particular, to identify and model unlikely but catastrophic outliers. Specifically, we need models that are interpretable to domain scientists and, essentially, explainable to public and private stake holders.

54 ENVIRONMENTAL SCIENCES↗

Process Discovery through Assimilation of Complex Biogeochemical Datasets

This white paper addresses two of three focal areas identified in the white paper call: 1) Biogeochemical data acquisition and assimilation enabled by machine learning and 3) Insight gleaned from complex data using AI. We focus on AI application to complex biogeochemistry (BGC) data (e.g. laboratory experimental data, field manipulation data, literature data), which is an untapped source of information for improving Earth System Predictability (ESP).

58 GEOSCIENCES↗

AI4ESP: Process Discovery through Assimilation of Complex Geochemical Datasets

This white paper addresses two of three focal areas identified in the white paper call: 1) Biogeochemical data acquisition and assimilation enabled by machine learning and 3) Insight gleaned from complex data using AI. We focus on AI application to complex biogeochemistry (BGC) data (e.g. laboratory experimental data, field manipulation data, literature data), which is an untapped source of information for improving Earth System Predictability (ESP).

54 ENVIRONMENTAL SCIENCES↗

Materials and Fuels Complex Five-Year Mission Strategy (FY21- FY25)

The Idaho National Laboratory (INL), through its designated mission of advancing innovative nuclear energy solutions, is actively engaged in the research, development, demonstration and deployment of advanced nuclear technology, as well as in fostering private-public partnership for technology development. Key to the success of INL’s mission is the Materials and Fuels Complex (MFC), the only complex in the U.S. that hosts a world-class assemblage of facilities, capabilities and instruments for handling, testing, and characterizing radioactive materials. Driven by its mission/vision of “Engineering and Experiments that Drive the World’s Nuclear Energy Future,” MFC is at the center of INL’s – and indeed the Department of Energy’s – advanced nuclear technology development initiatives, providing essential capabilities such as engineering-scale high-assay low-enriched uranium (HALEU) fuel production, reactor demonstration facilities, post-irradiation examination, and transient irradiation testing. Furthermore, MFC provides an ideal environment for test beds that are utilized for research, development and demonstration (RD&D) activities on used fuel treatment, nuclear non-proliferation, forensics, and nuclear power sources used for space exploration missions conducted by the National Aeronautics and Space Administration (NASA).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Materials and Fuels Complex (FY2021-2025 Five-Year Mission Strategy)

The Idaho National Laboratory (INL), through its designated mission of advancing innovative nuclear energy solutions, is actively engaged in the research, development, demonstration and deployment of advanced nuclear technology, as well as in fostering private-public partnership for technology development. Key to the success of INL’s mission is the Materials and Fuels Complex (MFC), the only complex in the U.S. that hosts a world-class assemblage of facilities, capabilities and instruments for handling, testing, and characterizing radioactive materials. Driven by its mission/vision of “Engineering and Experiments that Drive the World’s Nuclear Energy Future,” MFC is at the center of INL’s – and indeed the Department of Energy’s – advanced nuclear technology development initiatives, providing essential capabilities such as engineering-scale high-assay low-enriched uranium (HALEU) fuel production, reactor demonstration facilities, post-irradiation examination, and transient irradiation testing. Furthermore, MFC provides an ideal environment for test beds that are utilized for research, development and demonstration (RD&D) activities on used fuel treatment, nuclear non-proliferation, forensics, and nuclear power sources used for space exploration missions conducted by the National Aeronautics and Space Administration (NASA).

99 GENERAL AND MISCELLANEOUS↗

Annual Stormwater Report for the Y-12 National Security Complex Oak Ridge, Tennessee

This is the eighth annual stormwater report prepared in accordance with the modified National Pollutant Discharge Elimination System permit issued to the Y-12 National Security Complex (Y-12) on April 1, 2014. This modified permit removed the authorization to augment flow in East Fork Poplar Creek (EFPC) and thus removed the requirement to sample this effluent in conjunction with other major outfalls on EFPC. The general condition of the site continues to improve. The repair of Outfall 014 is complete and sampling was performed in 2020 from the new Outfall 014 structure. This repair marks a significant improvement in the storm drain network infrastructure. There are several construction and demolition activities currently in progress at Y-12. These include the construction of the Uranium Processing Facility, the Mercury Treatment Facility on EFPC, the site-wide power grid upgrade, and the demolition of the Biology Complex. Current stormwater protections have proven effective in 2020; however, moving forward, these projects will present challenges for the protection of stormwater. Therefore, oversight of these activities, and all other construction and demolition projects, will continue to be a priority in 2021. Y-12 will continue to implement appropriate best management practices and reduce outside material storage areas where possible.

54 ENVIRONMENTAL SCIENCES↗

Development of Additively Manufactured Complex Tools for Autoclave Cure Composites

IACMI Project 4.9, Tooling for Composites with Washout Features Produced by Additive Manufacturing, assembled a team including the industry lead, Ability Composites, NREL and Colorado State University (CSU). Ability Composites had originally expressed interest in alternate methods of producing tooling for composite parts. In follow-up discussions, it became clear that one of the bigger tooling challenges revolved around small production volume composite parts that were tooled on washout material due to the complex geometry. To build an understanding of the potential, both from a technology and a cost perspective, for replacing conventional washout tooling with 3D printed thermoplastic tooling, a number of commercially available dissolvable FDM printing materials were evaluated, leading to tooling representative of commercial articles of interest to Ability Composites. Ultimately, Ability Composites was able to directly compare autoclave processed prepreg composite parts produced on conventional washout tooling to composite parts molded on 3D printed dissolvable tooling produced at CSU. Small, laboratory test specimens were developed to investigate the structural performance of the candidate materials under autoclave processing conditions, which were nominally 121 °C (250 °F) and 345 kPa (50 psi). In addition, several internal structural configurations (infills) were evaluated under autoclave conditions using model materials. The results of these tests indicated that two materials, Stratasys ST 130 and Infinite Materials Solutions Aquasys 180 (AQ 180), were the best candidates, given the specified autoclave processing conditions. ST-130 was slightly more robust than AQ-180; however, the AQ-180 was carried forward as it was dissolvable in water, not requiring the basic solution needed to dissolve ST-130. Based on the preliminary material and 3D printed structures evaluations, larger tools with a truncated square pyramid geometry were created to produce prepreg composite test articles for 3D printed dissolvable tool evaluation under standard autoclave fabrication conditions. Two tools were manufactured using ST-130 and one tool using traditional ceramic washout tooling media. The tools were evaluated for geometric fidelity and surface roughness changes before and after carbon fiber/epoxy prepreg composites were manufactured on the tooling. The autoclave processing did not impact the geometry significantly and was completed at 121 °C and 345 kPa, indicating satisfactory tool performance. The results from surface roughness testing of both the resulting composite and the associated tooling indicated that an adequate surface resulted without the need for a surface sealing step, as was required for the conventional washout tooling. Based on results of the truncated pyramid tests as a basis, ST-130, AQ-120 and AQ-180 materials were carried forward to the tool geometry of interest to Ability Composites. These hollow rectangular bent ducts, which were complex in nature and not extractable after cure, were used to understand the impacts of tool material and thickness. One ST-130 tool was produced as a partially solid part, with an enclosed 40% dense infill region to reduce weight and material use. This was the same approach evaluated in the truncated pyramid portion of the study. This tool was to be envelope vacuum bagged and directly compared to a monolithic tool of conventional washout material. The traditional monolithic ceramic tool was manufactured by Ability composites using CNC-based subtractive methods. An additional five dissolvable polymer tools, manufactured from ST-130, AQ-120, and AQ-180, using a hollow design were 3D printed and used to produce carbon fiber/epoxy composite evaluation articles. These hollow dissolvable tools were expected to be less influenced by the autoclave conditions as the wall was solid and vacuum bagging was inside and outside the tool. This alternative geometry was also evaluated as an option in techno-economic modeling. Print times were reduced from in excess of 3 days to under 30 hours, while surface quality and and tool integrity were substantially improved in the transition from the partially solid tool to the hollow tooling concept. Ability Composites produced autoclave-cured prepreg ducts on each of these tools. The autoclave conditions utilized were more severe than those of the initial trials, reaching temperatures of 160 °C and a pressure of 414 kPa. Under these conditions, the partially solid 3D printed tool with skin and 40% dense infill crushed significantly; however, the thicker ST-130 hollow tool showed good promise, deforming only slightly. The thinner hollow tool walls were unsuccessful as were the other materials. Overall, the hollow tool manufacturing process saved significant amounts of time and material in manufacturing as compared to the solid ducts and produced composite surface quality improvements compared to the traditional washout tooling. The TEM was developed to allow direct comparisons between conventional washout tool manufacturing processes and those developed at CSU. It also allowed for two separate 3D printed tool geometries to be analyzed and compared. In this case, the square bent duct tool geometry was determined to be representative of common washout tools. This geometry was compared with a scaled-up version of it to assess differences in the two manufacturing processes based on tool size. The model was developed to make use of user input in the form of geometry details, process steps, manufacturing parameters, bulk material costs, capital equipment costs, and general costs to calculate overall labor, material, capital equipment, and energy costs per manufactured tool for the conventional and additive manufacturing processes for the two representative geometries. It was also able to estimate step-by-step process times for the manufacturing process and geometries. Based on significant input from Ability Composites and CSU from their knowledge gained from hands-on manufacturing of the 3D printed bent duct tool geometry, costs and process times were calculated for the two manufacturing processes. Results showed that the additive manufacturing techniques developed at CSU can substantially reduce the costs of tool manufacturing by reducing labor times and material usage. This is because additive manufacturing is a relatively hands-off process and allows for the tool design to be optimized to reduce material usage. The disadvantage, however, is that process times for additive manufacturing are significantly longer. The three-dimensional (3D) printing process is slow if tight tolerances are required, but the analysis did show that print times could be reduced with the hollow tool geometry. Also, further advances in additive manufacturing could expedite the process. Costs and process times for the tool washout process were calculated separately. They showed that costs are relatively insignificant when compared to the overall tool manufacturing processes, but with increases in tool size, costs for the conventional manufacturing approach are larger than for additive manufacturing. Again, the washout process for conventional tools is very hands-on, whereas for additively manufactured tools the print medium is dissolved in an automated detergent bath at the sacrifice of process time. The analysis showed that optimizing the additively manufactured tools may also reduce washout times. Overall, Project 4.9 demonstrated that commercially available dissolvable 3D printing materials exist that can be used to produce dissolvable tooling capable of surviving prepreg composites fabrication under autoclave conditions of 121 °C (250 °F) and 345 kPa (50 psi). An alternative hollow dissolvable tool design was developed which was structurally superior to the initial concept and was cost and time effective versus conventional washout tooling. The 3D printed sacrificial tool required no added surface sealing steps prior to composite part layup and cure, offering a significant advantage over the porous conventional washout tooling.

36 MATERIALS SCIENCE↗

Annual Stormwater Report for the Y-12 National Security Complex Oak Ridge, Tennessee

This is the ninth annual stormwater report prepared in accordance with the modified National Pollutant Discharge Elimination System permit issued to the Y-12 National Security Complex (Y-12) on April 1, 2014. This modified permit removed the authorization to augment flow in East Fork Poplar Creek (EFPC) and thus removed the requirement to sample this effluent in conjunction with other major outfalls on EFPC. There are several construction and demolition activities currently in progress at Y-12. These include the construction of the Uranium Processing Facility (UPF), the Mercury Treatment Facility (MTF) on EFPC, the site-wide power grid upgrade, construction of an Emergency Operations Center, construction of a new Fire Station, Security Improvement Revitalization Program (SIRP), West End Protection Area Reduction (WEPAR) Project, and the demolition of the Biology Complex. Current stormwater protections have proven effective in 2021. However, moving forward, challenges to protect stormwater will continue from these projects. Therefore, oversight of these activities, and all other construction and demolition projects, will continue to be a priority in 2022. Y-12 will continue to implement appropriate Best Management Practices and reduce outside material storage areas where possible.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Complex Functional Materials

The Complex Functional Materials (CFM) area of leadership focuses on the identification and development of materials comprised of multiple components or building blocks that are integrated or chemically bound together to achieve a desired function or response. Soft materials, such as polymers, as well as structural properties at the meso- and micro-scale that control materials function are particularly emphasized in this leadership area. Further, complex functional materials are generally developed to satisfy multiple materials design criteria all of which are essential to the overall application. CFM supports applications that are aligned with all three Los Alamos National Laboratory mission areas. These mission areas are: materials for nuclear deterrence, materials for energy security, and materials for global security

36 MATERIALS SCIENCE↗

Materials and Fuels Complex FY-22 – FY-26 Five-Year Mission Strategy

The Idaho National Laboratory (INL), through its designated mission of advancing innovative nuclear energy solutions, is actively engaged in the research, development, demonstration and deployment of advanced nuclear technology. Key to the success of INL’s mission is the Materials and Fuels Complex (MFC), the only complex in the U.S. that hosts a world-class assemblage of facilities, capabilities and instruments for handling, testing, and characterizing nuclear fuel and radioactive materials. Driven by its mission/vision of “Engineering and Experiments that Drive the World’s Nuclear Energy Future,” MFC is at the center of INL’s – and indeed the Department of Energy’s – advanced nuclear technology development initiatives, providing essential capabilities such as research-scale high-assay low-enriched uranium (HALEU) fuel production, reactor demonstration facilities, post-irradiation examination, and transient irradiation testing. Furthermore, MFC provides an ideal environment for test beds that are utilized for research, development and demonstration (RD&D) activities on used fuel treatment, nuclear non-proliferation, forensics, and nuclear power sources used for space exploration missions conducted by the National Aeronautics and Space Administration (NASA).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Senior Housing Complex Energy Efficiency and Solar Energy Project

As part of a longer-term energy efficiency and solar development program on the Coeur d'Alene reservation, the Coeur d'Alene Tribe completed energy efficiency measures and deployed a solar photovoltaic system at its Senior Housing Complex. The project generated nearly 68,000 kWh of solar energy in its first year, and reduced energy used at the senior housing complex by 95,192 kWh, saving $7,144.56 in energy costs, and saving 48.1 metric tons of carbon dioxide.

14 SOLAR ENERGY↗

Evaluating the 3D PBL scheme for wind energy applications in the complex terrain of Altamont Pass, CA

In this study, the 3D PBL scheme, developed and tested during previous WETO projects, was used to simulate daily speedup flows in the Altamont Pass Wind Resource Area of California. These flows were observed as part of the WFIP2 companion experiment HilFlowS, which examined potential power output from taller turbines in the Altamont region. The regularity of the observed speedup events during the summer months, combined with the importance of terrain-induced wind acceleration, makes them a useful case study for evaluating mesoscale forecast models, which often underperform in regions of complex terrain. Compared to a traditional one-dimensional PBL scheme, the 3D PBL scheme shows evidence of improved wind speed predictions, including an ability to capture atypical wind speed profiles and reduce model overestimates of wind speed across the turbine rotor region. Such improvements will be necessary for wind farm siting and power forecasting, especially as taller turbines are deployed in complex terrain.

17 WIND ENERGY↗