Metal Hydride Composition-Derived Parameters as Machine Learning Features for Material Design and H2 Storage
Poster for Techconnect Conference
Nations, Sean↗
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Independent Technical Review of INL Aluminum-Clad Spent Nuclear Fuel (ASNF) Oxide Layer Radiolytic Gas Generation Resolution: Task 2
PNNL staff performed an independent technical review (ITR) of the aluminum-clad spent nuclear fuel (ASNF) program Task 2. The objective of Task 2 is to determine G-values for the radiolytic production of gaseous molecular hydrogen (H 2 ) from the aluminum oxyhydroxide layers present on ASNF cladding. The G-values need to be defensible, bounding, but not overly conservative. As part of the ITR, the team reviewed program documents, Task 2 work plans, and results to date. In addition, the team held three separate video conferences with the program research staff to ask clarifying questions and obtain additional detail. The PNNL ITR team concludes that if the program follows the methodology and rigor outlined in the test matrices, the program will develop G-values for a defensible technical basis of extended storage of ASNF. Recommendations for improvement are given.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Support for the 2022 US-EU Joint Transport Taskforce Workshop (Final technical report for DE-SC0022561)
This closeout report documents outcomes from the 2022 US-EU Joint Transport Task Force workshop, which was partially supported by this award. This workshop was held April 5-9, 2022 at the Hyatt Regency Sonoma Wine Country in Santa Rosa, California, and was co-located with the 2022 Sherwood Fusion Theory Conference. There were 127 registrants at this meeting (38 of whom were students, and 27 of whom were from foreign institutions), drawn in roughly equal measure from national laboratories, universities, and private industry. The meeting was primarily in-person, with talks streamed online to support remote viewing and Q&A session participation.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Solid Phase Gradient Alloying Method via ShAPE
Alloying has been used to confer desirable properties to various metallic systems since the bronze age. For example, Ni, Mn, and Cr are alloyed into an Fe matrix to make steel, which has improved strength and corrosion resistance (as displayed in Fig. 1). In addition to the type of alloying elements, the amount of alloying elements added into a matrix is also very critical for a material’s mechanical property, physical property, machinability, and cost. Conventionally, new alloys are discovered by combining alloy precursors and elemental constituents into a mixture and melting them together. The solidified product or ingot represents a usually non-homogeneous combination of the chemistry with a microstructure dictated by the physics of solidification. It is time and energy intensive to optimize the alloying amounts via the casting process and hence, economically not conducive to rapid alloy discovery. In addition, the cast microstructure seen in the as-cast ingot is often not the ideal, nor even desired structure for optimized performance. Cast materials often need further processing such as homogenization, annealing, and deformation work put in through rolling, forging, extruding, etc. to have favorable microstructures and properties. A faster method to discover new alloy combinations and evaluate them in their worked or processed form is needed. Recently, Laser Engineered Net Shaping was applied to fabricate gradient compositional material for alloy designing. However, the mechanical properties of this gradient alloy were poor due to the existence of impurities, oxidation and cracks that are inherent in the melt-solidification process. Because of these limitations, we propose to use a solid-phase process (ShAPE) to create bulk materials (extrudates) that vary in composition from one end of the extruded solid to the other. Various manufacturing methods for alloy design including conventional casting method, laser based combinatorial method and current solid phase gradient alloying method are displayed and compared in Fig. 2. ShAPE machine and a schematic of ShAPE process are displayed in Fig. 3. Starting material is processed by a rotating and plunging die to form an extrudate. We are proposing through this methodology to invent a new, bulk-scale combinatorial technique. With this novel technique, alloying element can be dissolved into the matrix with a continued gradient without bulk melting. Formation of inter-metallics and defects originating from melt processing can be avoided. In addition, the ShAPE process creates the mixed alloy chemistry, and meanwhile subjects the material to severe plastic strain, which induces the favorable “worked” microstructure. Products from the ShAPE process can be tested in hardness directly providing a path to rapid evaluation of mechanical properties. The ability to create graded structures using friction stir processing (FSP) has been demonstrated, however using the ShAPE process we believe will lead to much faster and higher fidelity results. When combined with high throughput screening methods of physical, mechanical and microstructural property characterization, efficiency and accuracy of alloy design can be significantly improved.
36 MATERIALS SCIENCE↗
Developing Non-Food Grade Brassica Biofuel Feedstock Cultivars with High Yield, Oil Content, and Oil Quality that are Suitable for Low Input Production Dryland Systems (Final Report)
The U.S. uses a substantial amount of fossil fuel as an energy source for a wide range for functions including home heating, agriculture and transportation. In the transportation sector, diesel and jet fuel are consumed at a rapid rate, and alternative liquid energy is being investigated globally and nationally to reduce our dependence on fossil fuel and reduce the impact of our carbon footprint on global climate change. Non-food Brassica crops have the potential of producing high oil yield (over 250 gal acre-1) and have oil quality highly desirable for use as biodiesel or bio jet fuel. Developing oilseed feedstock Brassica cultivars with higher seed and oil yield, with high oil quality and with resistance to pathogens, that can be grown with few chemical inputs will helping break our dependence on fossil fuels and reduce importation of fossil fuels. While some oilseed Brassicas have been grown on a small scale for many years in the Pacific Northwest (PNW), adoption has been limited, and the potential of the crops have not been realized or even fully investigated. This report summarizes the results of a study to develop superior non-food grade winter (B. napus) and spring (B. napus and B. juncea) oilseed cultivars suitable for a range of PNW, and other US environments with high resistance to the biotic and abiotic stresses suitable for high-quality biofuel feedstocks. In conducting this work, genome-wide association selection was used to dissect the genetic architecture of industrial Brassica oilseed germplasm for yield, quality, and resistance to biotic and abiotic stresses. A genome-wide bioinformatics approach was used to identify putative PRR (pattern recognition receptor) - type resistance genes that confer durable resistance to blackleg. A novel transgenic approach was developed to generate resistant non-food oilseed lines using PPR genes Br1033 and Br8486. These genes were inserted into regionally adapted oilseed cultivars.
09 BIOMASS FUELS↗
URSI ORISE Final Reflection
When I joined the US ITER project for my internship, the ITER Organization (IO) in France had started working on rebaselining – changing major aspects of the scope, schedule, and/or cost. My main task at US ITER was to interview US ITER, ORNL, ITER Organization (IO), ASDEX, WEST, and Sandia National Laboratory (SNL) staff. I reviewed with them the proposed changes in the rebaselining, listened to their concerns and comments, took notes, and asked questions. To become familiar with the IO’s proposed rebaseline, I analyzed reports, studies, presentations, and graphs. I also attended conferences and webinars, both domestic and international. I compiled all the information and contrasting opinions into one presentation to present to US ITER staff.
99 GENERAL AND MISCELLANEOUS↗
Materials Science of the Interstitial Doping Process
Particle accelerators are an increasingly important tool for frontier science. Growing initial and operating costs are a significant barrier for upgrades and for new machines. While everything matters, the major cost contributor is the SRF cavities and their ancillary facilities (e.g., cryoplant). Accordingly, the accelerator science community devotes much R&D effort to improving their energy efficiency (increased Q o ) and gradient (E acc ). While improved gradient is at the forefront for certain machines (ILC), improved quality factor has broader impact, benefitting all SRF applications. An important opportunity for accelerator science and technology to move forward arose in the course of building the LCLS-II, the second generation Linac Coherent Light Source at SLAC. At more or less the same time, researchers at Fermilab discovered that introducing a small amount of nitrogen to the niobium surface could improve the mid-range quality factor as much as three-fold. A firm resolution of how nitrogen confers its benefit attracts much current research interest. The key elements of the “nitrogen doping” process were vacuum bake at 800 °C, brief exposure to mTorr of nitrogen at several hundred degrees followed by electropolish (EP) to remove several microns from the surface to eliminate unwanted nitrides: While the process as a whole was novel, the comprising unit operations are familiar to the accelerator community. It was judged reasonable to adopt it as a cost-reduction technology for LCLS-II. Researchers carried out a program of varying process parameters and measuring performance in single-cell cavities, leading to a consensus stable protocol for the project. The transition to vendor fabrication and multiple niobium sources has presented unforeseen challenges of performance variation evidently not connected to anything that could be incorporated in a purchase specification. Moving beyond the high temperature N-doping process above, researchers reported a simplified process consisting entirely of tens of hours anneal in a N atmosphere at low temperatures (~120°C – 160°C) after 800 °C UHV bake. These processes typically yield a few-nm doped layer while the high temperature process yields at least a few to many micron doped layer. Even more recently, oxygen has been used to dope instead of nitrogen which leaves a few-µm O-alloyed layer upon vacuum annealing for 300 °C for ~3 hours. The investigation of these materials is just beginning, but the process simplification they may offer is surely attractive. The very low quantity of material that appears to be significant in the “infusion” process indicates the need for very careful control of gas species available for diffusion into the surface during low temperature treatment, both for process control and research to characterize the underlying dynamics. Oxygen alloying offers the further opportunity to utilize the decomposition of the surface native oxide as the dopant source. It is necessary to understand and (thus) manage this process. We have been supported by the Department of Energy Offices of High Energy Physics and Nuclear Physics to pursue this goal.
36 MATERIALS SCIENCE↗
Writing Competitive Proposals [Slides]
A proposal is a written response to an opportunity offered by a funding organization. Proposals must meet a SOLICITOR’S needs, not YOUR needs. A solicited proposal is a written response to a specific solicitation issued by a sponsor. These solicitations are typically called RFPs, or Requests for Proposals. RFPs are specific in their requirements regarding format and technical content. Scientists at Los Alamos often deal with this type of proposal — Laboratory-Directed Research and Development (LDRD) proposals are one example. An unsolicited proposal is one submitted to a sponsor who has not issued a specific solicitation. It usually comes about during interactions at meetings or conferences. In some instances, a sponsor may be visiting for another reason when the possibility for an unsolicited proposal becomes available. A pre-proposal is one in which a sponsor wishes to gage competition before having participants prepare a formal, full-length proposal. These types of scenarios imply that the actual proposal could be highly competitive and will usually be by invitation only.
96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
Modeling Needs to Support the Reconstruction Strategy of Ukraine
Ukraine has been facing difficult times. Russia started a full-scale invasion on February 24, 2022, and has caused huge human and infrastructure losses. As a result of the invasion, more than 8 million people left their homes. The Russian army has targeted Ukrainian energy sources, destroying or damaging over 50% of thermal power generation capacity (coal and gas), 30% of solar generation, and 90% of wind generation. The Russians are also threatening Ukrainian energy security, as they currently control the Zaporizhzhia nuclear power plant – Europe’s largest. In addition, Russia has destroyed 121,000 buildings, including 5,300 multistory buildings - more buildings than Ukraine built during the past five years. The occupiers destroyed or damaged 343 district heat boiler stations (destroyed 12 / damaged 331) and 8 CHPs (destroyed 4/ damaged 4). There is no doubt that Ukraine will be able to protect its sovereignty and restore its territorial integrity; however, this will be a long process. The Government of Ukraine needs to simultaneously focus on many issues, from waging war to the restoration of electricity, water, and heat supply in the territories close to the front line. In addition to these time-sensitive issues, the government also needs to plan a long term multi-sector strategy for the reconstruction of Ukraine’s economy. Ukraine initiated a broad-based political process for recovery at the International Ukraine Recovery Conference (URC 2022) in Lugano, Switzerland. Prior to URC 2022, Ukraine applied for EU membership on February 28 and was granted the status of candidate country by the European Council on June 23, 2022. More than 40 nations are fully committed to supporting Ukraine throughout its path from early to long-term recovery. In addition, these countries link a successful recovery to Ukraine’s European future (URC, 2022a). The reconstruction process will be long. The government also recognizes that it is not enough to build energy infrastructure back – it should be built back better. The government is committed to building a more sustainable and cleaner energy sector. Energy modeling can provide important insights into paths to decarbonize Ukraine’s economy while rebuilding it after the war. Pacific Northwest National Laboratory (PNNL) and the Institute for Economics and Forecasting of the National Academy of Sciences of Ukraine (IEF) work on modeling decarbonization scenarios in the energy sector of Ukraine. The teams focus on the heat sector, which includes district heat, autonomous and individual heating, and energy consumption by final energy consumption sectors, including buildings. Since the teams use world-class integrated assessment models, other sectors will be analyzed as well. The purpose of the document is to describe the needs of key Ukrainian ministries in modeling the reconstruction process. The scope of this document is limited to modeling energy consumption by the power and heat sectors, final energy consumption by buildings, and GHG emissions from these two sectors. The rest of this policy memo is organized as follows. After this introduction, Chapter 2 discusses key provisions of the reconstruction strategy with a focus on energy, buildings, heat supply, environment, and European integration aspirations. Section 3 provides an overview of recent developments and key decisions of the Government of Ukraine in the area of energy efficiency and decarbonization. Finally, Section 4 provides key suggestions on how PNNL and IEF can help the Government of Ukraine in developing strategic documents.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Robust In-Situ Strain Measurements to Monitor CO 2 Storage
The goal of this project was to develop and demonstrate robust instrumentation to monitor the in-situ strain tensor in order to improve the reliability and security of CO 2 storage in geologic formations. We met the original goals of the project and the major overarching accomplishment is the advancement of strain tensor monitoring from an intriguing concept to a commercially available technology with a solid foundation of novel instruments supported by theoretical analyses and validation experiments. The main accomplishments of the project are summarized below. We designed, built and evaluated nine new optical fiber strainmeters and tiltmeters using Michelson interferometers to measure deformation with ultra-high resolution at both shallow and deep point locations in the subsurface. These are the robust strainmeters that motivated the title of the project. We designed, built and evaluated a novel method of measuring distributed strain in optical fibers with nanostrain resolution, and cm-scale location, and sampling into the seismic band. The new method is called Coherence-length-gated Microwave Photonics Interfereometry (CMPI). CMPI technology has advantages over existing commercial DAS and DSS methods. We developed and demonstrated capabilities to deploy instruments in the field and used them to measure strain caused by ambient signals like barometric pressure and tides, as well as induced signals like surface loading and pore pressure changes from pumping tests. We deployed a working strainmeter at 1,700 ft depth, slightly above an active reservoir. This is to our knowledge the greatest depth a strainmeter has been deployed and the techniques we used can readily be extended to greater depths. Optical fiber borehole tensor strainmeter techology was advanced from a TRL 4 at the start, to a TRL of 7 at the conclusion of the project. The project included advances in simulations and theoretical analyses. We developed and demonstrated a computational workflow that uses machine learning to reduce the computational requirements and make it practical to use Bayesian inversion to solve large numerical poroelastic analyses needed to interpret strain tensor field data. We evaluated the strain tensor fields and time series that would be caused by leaks of CO 2 or other fluids from reservoirs. These simulations demonstrated that signals from leaks could be measured with instruments developed for the project, opening a potentially new method for ensuring storage security. We showed that strains in caprock can be used to estimate pressure in a reservoir. This avoids the need to drill monitoring wells into the reservoir, and it expands the capabilities of monitoring in the caprock. The project includes a derivation and application of a novel analytical solution to the strains in the vicinity of a pressurized poroelastic inclusion. This solution explains field data measured during injeciton tests at the North Avant Field, and it will simplify future interpretation of strain tensor data. The project included a broad range of experiments, and of the most significant is the characterization of the strain tensor at an array three strainmeters during six injection tests at the North Avant Field, Oklahoma. This demonstrated repeatability of the strain signal measured by the new instruments developed for the project, and it showed similarities between the strain signal at shallow depths and pressure in the underlying reservoir. We also demonstrated that useful strain data can be measured at reservoir depths. This confirms that strain tensor data can be measured throughout the caprock over a reservoir. The project demonstrated the feasibility of using the strain tensor and distributed strain measured in caprock during a variety of different well tests where the pumping rate was constant, sinusoidal and positive, or a periodic square wave with zero net rate. This further strengthens the validity of using strain data to characterize reservoirs and aquifers. We also demonstrated that strain caused be fluctuations of air pressure and water pressure in the vadose zone can be measured and interpreted, suggesting that high resolution distributed strain measurements hold promise for monitoring the vadose zone. The project partially supported nine graduate students in the Environmental Engineering, Hydrogeology, Electrical Engineering programs at Clemson University. The research was described in nine journal papers, 23 talks and conference abstracts. Additional journal papers are in preparation. A new company called Tensora was started to provide strainmeter technology for commercial applications.
01 COAL, LIGNITE, AND PEAT↗
Weapons Engineering Directorate (ALDW) Overview [Slides]
The "Weapons Engineering Directorate (ALDW) Overview" is a presentation for recruiting purposes to be delivered at various colleges, universities, conferences, and professional organizations. The presentation provides prospective applicants with information about LANL, ALDW, and employee benefits.
42 ENGINEERING↗
Economic Long-Duration Electricity Storage by Using Low-Cost Thermal Energy Storage and High-Efficiency Power Cycle (ENDURING)
The project involved considerable industry participation including General Electric (GE, power cycle analysis), Babcock & Wilcox (B&W), Allied Mineral Products (insulation materials), and Worley-Advisian (system integration). They provided insights on their products or services for component and system designs. The project successfully achieved the project goals of demonstrating technology feasibility for long duration energy storage with a technology path towards 5c/kWh levelized cost of storage. The project has generated four patent applications (one awarded patent and three under review), three published journal papers, a draft book chapter, and five manuscripts under preparation, with several conference papers and numerous presentations including invited talks. An intellectual properties (IP) option agreement has been signed with an U.S. manufacturer, with interests from energy developers. Four related projects with $5.5 million DOE funding support more developments for long duration energy storage and broad industry decarbonization.
25 ENERGY STORAGE↗
Improvements of Nuclear Data Evaluations for Lead Isotopes in Support of Next Generation Lead-Cooled Fast Systems
The neutron evaluation of the isotopes that comprise natural lead were undertaken as a part of DOE-NEUP Project #19-16739. The goal of the project was to update the neutron cross sections to account for new differential measurements and incorporate the most up-to-date physics. Shortcomings in the lead cross sections was made known by several independent reports. The work performed here repeated the simulation of all the “benchmark” validation systems and concluded that the major issue is the scattering cross sections in the major lead isotopes above 100 keV. Re-evaluation of 206,207,208 Pb included both the resolved resonance region and fast region evaluations of the cross sections. Combined these regions cover energies from thermal to 20 MeV. The most drastic improvement is the resolved resonance region evaluation of 208 Pb which is now extended from 1.0 to 1.5 MeV. Parameterization of these resonances in the R-matrix provides a superior reconstruction of not only the experimental cross section but also the scattering distributions via the Blatt-Biedenharn formalism. Fast region evaluations of the three major isotopes were done to include new inelastic experimental data from the neutron Time-of-Flight facility at CERN. The culmination of all the changes to the cross section is a drastic improvement in the scattering kernel as shown in Rensselaer Polytechnic Institute (RPI) Quasi-Differential scattering measurements and improved prediction of keff for fast integral experiments. Alongside the new cross sections, new nuclear data covariance (uncertainties) have been computed and are included in the evaluation. Little is changed in the magnitude of the uncertainties but the correlations within the covariance display non-trivial changes. The new evaluations of 206,207,208 Pb have been submitted to the National Nuclear Data Center to be included in the ENDF/B-VIII.1 library. While the cross sections have been updated extensively, knowledge and modeling of the cross sections between 1.0 and 3.0 MeV for the isotopes remain a challenge. Most notably is the double differential elastic cross section for 208 Pb and 206 Pb. New quasi-differential measurements for pure samples of these two nuclei would go a long way in reducing compensating errors in the evaluations. Qualitatively, the project has produced a prosperous collaboration between the nuclear data group at RPI with staff scientists at Brookhaven National Laboratory, Naval Nuclear Laboratory, Oak Ridge National Laboratory, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, and Sandia National Laboratories. Quantitatively this is reflected in seven conference presentations, at least one journal submission, and one doctoral thesis.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Validation of New MCNP6.3 Features for Critical and Subcritical Benchmark Simulations [Slides]
A separate MCNP6.3 V&V document reports on all the default calculations for all test suites was introduced. Here, we look at new optional features of the MCNP6.3 code. Then, Fission-matrix-based options with Convergence and population testing and Automated acceleration of the fission source and Doppler Broadening Resonance Correction and HDF5 Particle Track Output (PTRAC) and Validation benchmarks: criticality, Rossi-α, and subcritical multiplication. All the new MCNP6.3 options give statistically equivalent results and should be considered for default usage in criticality and subcritical multiplication calculation work. Discussed are two separate papers at the upcoming 2023 International Conference on Nuclear Criticality Safety (ICNC 2023) that give more details on the results presented here.
97 MATHEMATICS AND COMPUTING↗
A computational approach to complex junctions and interfaces
Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.
2D materials↗
Heliostat Consortium Annual Report: 2023
The Heliostat Consortium for Concentrating Solar-Thermal Power (HelioCon) began in 2021, funded by the U.S. Department of Energy's Solar Energy Technologies Office to advance U.S. heliostat technologies over the next five years. This report provides detailed information on progress the HelioCon team has made since its founding, including expanding the number of partnerships with industry, research, education, and other institutions; increasing our staff; providing information to a growing audience through our web presence; and participating in national and international conferences with industry leaders.
14 SOLAR ENERGY↗
The Atlantic Multidecadal Oscillation: Key Drivers and Climate Impacts (Final Technical Report)
The goal of this project was to investigate the Atlantic multidecadal variability (AMV) using a hierarchical modeling framework to advance our process-level understanding on the respective roles of, and the feedback between, the key drivers of the AMV, in particular the ocean circulation associated with the Atlantic meridional overturning circulation and stochastic atmospheric forcing, primarily due to the North Atlantic Oscillation. The focus was primarily on the AMV due to natural variability, but the investigation will be extended to the possible modulation on the main characteristics of AMV under external climate forcing. Furthermore, we examined the impact of the AMV, with a special emphasis on the possible augmentation of predictability the AMV may bring to the regional weather and climate of North America, Western Europe, and the Arctic. Under this goal, we have published 15 peer-reviewed journal papers, and presented our results in more than 30 conferences over the project duration.
58 GEOSCIENCES↗