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DOE OSTI2023

Tommy Morris’ Comments on Nuclear Explosive Safety

Nuclear explosives and weapon systems require special consideration because of their political and military importance, their destructive power, and the potential consequences of an accident. The special consideration translates into specific requirements promulgated by Department of Energy (DOE) O 452.1E “Nuclear Explosive and Weapon Surety,” and Department of Defense (DoD) Directive 3150.02 “DoD Nuclear Weapon System Safety Program.” The Los Alamos National Laboratory (LANL) W-Division Nuclear Explosive Safety Office mission is to coordinate LANL participation in Nuclear Explosive Safety Studies (NESS) and Nuclear Weapon System Safety Studies (NWSS); to provide qualified members and advisors to the studies; to liaise with the National Nuclear Security Administration (NNSA), the DoD, other national laboratories, the Nevada Test Site, and Pantex Plant with regards to nuclear explosive and weapon system safety. These orders and directives define nuclear detonation as an energy release through a nuclear process, during a period of time on the order of 1 microsecond, in an amount equivalent to the energy released by detonating 4 or more pounds of trinitrotoluene (TNT).

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

Gasification of Coal and Biomass: The Route to Net-Negative-Carbon Power and Hydrogen

One promising process that is a candidate for meeting the goals of the US Department of Energy’s 21st Century Power Plant initiative is to gasify a mixture of coal and biomass to yield a syngas, which can have CO2 removed and then be used to produce hydrogen as well as an off-gas that can be used to flexibly produce power. This concept would overall be carbon net-negative and readily meet the 21st Century Power Plant initiative targets of smaller scale MW generation, high ramp rates and turndown, feedstock flexibility, and high efficiency—at a reasonable cost. Moreover, adding the large-scale production of “ultra-green” hydrogen yields a system tailored for the coming hydrogen economy, providing long-term energy storage and an attractive co-product for sale. The objective of the work being led by the Electric Power Research Institute, Inc. (EPRI), with support by Bechtel Corporation (Bechtel), Gas Technology Institute (GTI), Hamilton Mauer International, Inc. (HMI), Nebraska Public Power District (NPPD), NexantECA, Inc. (Nexant), and Wärtsilä, is to perform a front-end design and engineering (FEED) study on an oxygen-blown gasification system coupled with water-gas shift, pre-combustion CO2 capture, and pressure-swing adsorption working off a coal/biomass mix to yield high-purity hydrogen and a fuel off-gas that can generate power. Several designs are being considered that will be capable of producing 50 MW net from a flexible generator, over 8500 kg/hr of hydrogen, and net-negative CO2 emissions, at an efficiency of 50% net HHV. The plant would be hosted at an NPPD site, where opportunities for enhanced oil recovery and sequestration have been investigated and the need for low-carbon power and hydrogen is imminent. The principal biomass to be used is corn stover—prevalent in Nebraska where the plant will be located—mixed with Powder River Basin (PRB) coal, necessitating a gasifier that can use this feedstock and be flexible to allow other types. Waste plastics will also be reviewed for use. Two oxygen-blown gasifiers have been identified as candidates that have done testing with biomass including corn stover: the GTI gasifier—a high-pressure, fluidized-bed type—and HMI’s, a lower pressure moving-bed type. Both have relative advantages that were investigated in the Phase I design study, with a resultant down select of one system for which the FEED will be performed in Phase II. The technical tasks for the project are: • Design Development: Completion of design activities necessary to provide inputs for the FEED study. Multiple design cases will be assessed with the selection of the optimal one for the FEED. • Investment Case Preparation: Development of the draft investment case for the proposed process with business cases performed for the proposed host site and two other locations. • Host Site Selection: Evaluation of the two potential host sites within NPPD’s portfolio to select the preferred candidate based on technical, economic, and environmental considerations. • Environmental Information Volume (EIV) Development: Completion of the EIV for the host site. • FEED Study: Completion of a FEED study based on the design selected in Phase I. A Greenhouse Gas Life Cycle Analysis will also be performed for the process. • Update Investment Case: Finalization of the investment case based on findings from the FEED. The advantages of the proposed project are significant. Having an engaged U.S. power utility willing to provide a host site that will produce energy from coal plus a deep and experienced team is critical; the process meets all the goals of DOE’s 21st Century Power Plant initiative at an estimated total plant cost of ~$880M and a production cost of hydrogen of ~$2/kg-H2 while producing net-negative carbon power. If developed, this process has real commercial potential in the United States—supported by EPRI’s initial review of the considerable interest from selected U.S. utilities—and elsewhere around the globe. The process has fewer environmental hurdles compared to other concepts, lowering regulatory and protest risks—providing a pathway to preserving the viability of a critical indigenous energy source by transforming its use to match a changing world. This presentation outlines the motivation for the effort, summarizes project plans, work completed to date, results of the Phase I effort and, and detailed work scope for the remainder of the project in the Phase II FEED effort.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Impacts of LEU+ and HBU Fuel on Decay Heat and Radiation Source Term

Using low-enriched uranium with 235 U enrichment slightly greater than 5.0 wt % (LEU+) fuel is desirable for light water reactors (LWR) because it can enable longer cycles and/or smaller fresh fuel batches. This report analyzes the impact of LEU+ on back-end considerations, such as its impact on the spent fuel pool, and on the thermal and shielding performance of dry storage systems. For both pressurized water reactor (PWR) and boiling water reactor LEU+ fuel, this report concludes that additional cooling time or regionalized loading plans are required to maintain the same level of thermal and shielding performance of dry storage systems loaded with LEU fuel. For PWR fuel, this report concludes that the impact of LEU+ fuel on the time-to-boil of a spent fuel pool (SFP) is minimal and does not require considerable changes in SFP management.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Techno-Economic Optimization of Advanced Energy Plants with Integrated Thermal, Mechanical, and Electro-Chemical Storage (Final Report)

The increasing use of renewable energy sources is leading to increased cycling of fossil-fueled power plants (FFPP) that are designed to operate at base-loaded conditions. Integrating energy storage facilities with the FFPPs can be helpful in reducing load-following operation of FFPPs. Decentralized deployment of energy storage facilities at the FFPP level has considerable advantages due to possibilities of smaller storage capacities, immediate benefits realized by the host power plant due to the increase in the efficiency, cleaner emission and higher plant life to name a few. Most importantly, deployment at the FFPP level can exploit the existing equipment items and facilities at the host power plant, thus reducing the CAPEX and reducing the storage capacity. However, realization of these benefits will critically depend on novel configuration/integration strategies with the least impact on the power plant operation and its configuration. Furthermore, dynamics of the entire integrated system including both the FFPP and the storage technologies must be taken into account to obtain the cost-optimal solution. With these motivations, the objective of this project was to complete a focused evaluation of decentralized deployments of energy storage facilities at the FFPP level. Promising thermal, chemical, mechanical, and electro-chemical storage technologies were evaluated with due consideration of their transient response to obtain various optimal system concepts that can minimize the levelized cost of storage. For thermal storage, cryogenic energy storage along with high temperature heat storage in molten salt as well as phase change material were evaluated. For mechanical storage, cryogenic air storage and pumped hydro storages were evaluated. For chemical storage, hydrogen storage was evaluated. For electrochemical storage, the team evaluated sodium sulfur, vanadium redox flow battery as well as Li-ion batteries. Integration of these storage technologies with the natural gas combined cycle (NGCC) and supercritical pulverized coal (SCPC) plants was considered. Six technologies, namely molten salt, cryogenics, compressed air, pumped hydro, H2 storage and Li-ion battery storage, were downselected based on their levelized cost of storage. It was observed that the ranking of the optimal storage technology can differ based on the host power plant technology even when same demand/supply/price profile for electricity are considered. It was also observed that as the variability in power demand varies, the ranking of the optimal storage technologies vary. However, for the same demand and LMP profile, top six optimal storage technologies for NGCC vs SCPC plants did not differ much even though LCOS for the same technology and optimal size of a given storage technology did differ. Detailed techno-economic assessment of these six technologies was undertaken.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Multi-Sourced Collaboration for the Production and Refining of Rare Elements and Critical Metals (Final Technical Report)

The project objective was to develop a feasible and cost-effective method for recovering rare earth elements (REEs) and critical materials (CMs) from coal and coal byproducts, resulting in high-purity individually separated REEs and CMs. The targeted REEs included Y, Pr, Nd, Gd, Dy, and Sm, with a purity of over 99.5%, while the CMs included Co, Mn, Ga, Sr, Li, Ni, Zn, and Ge, with a purity of over 90%. The project aimed to design a prototype facility capable of producing 1-3 tonnes/day of high-purity REO mixes. The work was divided into four designated circuits: 1) REE extraction and concentration, 2) REE separation and purification, 3) RE metal production, and 4) CM production. To achieve these goals, the project involved 11 tasks, including technology reviews, research, process flow diagram development, mass balance estimation, and preliminary technical-economic analysis. The project team included researchers from the University of Kentucky, University of Alabama and Virginia Tech as well as process specialists from Argonne National Laboratory. MP Materials provided technical support regarding rare earth markets and processing while Alliance Coal performed resource assessment. The project included a market analysis for Nd/Pr, Tb, Dy, Gd, Y, Co, Mn, Li, Sr, Ga, Ni, Zn, and Ge. These analyses provided insights into the supply and demand trends as well as historic and future projections of market price relative to purity requirements for these elements. Two coal resources were selected for the project: the West Kentucky No. 13 (Baker) Seam and an undisclosed lignite resource in the Illinois coal basin. The estimated quantities of REEs in these resources were calculated based on production samples and drilling data. It was estimated that there is adequate supply for an operation producing one metric ton daily of higher purity mixed rare earth oxides (MREO) for approximately 20 years at a site located in western Kentucky. In Circuit 1, project data was obtained from a pilot heap leach and REE concentration facility. It was concluded that the existing circuit, which generated a MREO concentrate, two types of CM mixed products, and Li- and Sr-containing waters, would be suitable feed for circuits 2-4. Data from the first-of-its-kind coal coarse refuse heap leach pilot pad played a crucial role in estimating reliable elemental concentrations of the pregnant leaching solution (PLS). The average total REE concentration in the PLS was found to be 28.6 ppm. In Circuit 2, several concepts were explored including a novel process referred to as solvent-assisted chromatography (SAC). This concept involved a novel columnar reactor that incorporated multiple mixer/settlers, thereby enabling the operation of counter-flowing aqueous and organic phases. Unfortunately, due to project time constraints, a complete fundamental modeling analysis could not be completed to fully evaluate the technology. Molten salt electrowinning was considered as an alternative for circuit 3 following circuit 2 purification circuit utilizing the novel SAC process. A mass and energy balance of Nd reduction to metal in a fluoride containing molten salt electrolyte was conducted. Comparisons were made with the current state of Asian molten salt electrorefining, and potential improvements in siphoning rare earth metals (REM) from the reactor were presented. A cost estimate was performed for the production of 1 tonne per day, which yielded a total of $2.29 million for the nine electrowinning (EW) cells required. The selected option for circuits 2 and 3 was a plasma distillation process, which initially separates rare earth elements (REEs) from other elements. This is followed by selective electrowinning in various ionic liquids. The selection was made on the basis of thermodynamic modeling and experimental data previously published by a project partner. The combination offers an innovative approach to integrated refining and RE metal production. For Circuit 4, an extensive literature review was conducted for the processing of the CMs. The ultimate decision was to utilize a combined plasma and ionic liquid process as well to produce individual high-purity concentrates of Zn, Ni, Co, Mn, and Mg. A separate flowsheet for Li and Sr was recommended, which would yield carbonates of these elements. Due to the lack of suitable experimental data at this time, a process recommendation could not be provided but several methods have been proposed for consideration. Lastly, a techno-economic analysis (TEA) was conducted to assess the effectiveness of the proposed process for further investigation. The TEA results revealed a capital expense (CapEx) of $737 million and an annual operational expense (OpEx) of $220 million. Due to the selected elements, the hypothetical heap leach pad can produce 1 metric tonne per day of REO equivalent, but a conscious decision was made to only treat targeted REEs, resulting in the production of 0.4 metric tonne of REM. An estimated annual revenue of $90.87 million was projected based on standard market pricing information provided by the funding agency. During the TEA, ten different modules were evaluated for costing purposes. The precipitation circuit was identified as the largest single operational expense, followed by the Mg/Mn process due to the amount of treated metal. In terms of capital expenditures, the heap leach process incurred the highest cost, followed by the Mg/Mn process. The scalability of the plasma process is a crucial consideration since the reactors cannot be scaled beyond the largest demonstrated size due to their reliance on surface area of the slag and vapor phase. The purity estimate for the REEs are generally 98%±2% to produce a metal. The purity level being lower than the project objective was due to the lack of specific experimental data needed to tighten the tolerance of the estimates. Based on literature and previous experience, the CMs are estimated as follows; Ga (95%+, metal), Sr (95%+, carbonate), Li (95%+, carbonate), Ni (98%±2%, metal), Zn (95%+, metal sponge), Ge (95%+, metal), Co (98%±2%, metal), and Mn (98%±2%, metal).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Valuing Resilience for Microgrids: Challenges, Innovative Approaches, and State Needs

The United States depends on the delivery of reliable, affordable, clean, and safe electricity. Electric utilities invest billions of dollars each year in generation, transmission, and distribution assets to meet this need. However, experiences with recent natural disasters of increasing frequency and duration demonstrate the shortcomings of this approach in the face of modern threats. Further, as customers rely on electricity for a broader range of important needs, such as transportation, as well as critical life-saving services and mission critical facilities such as water treatment, medical care, shelters, telecommunications, and more, the need to minimize the likelihood and impacts of outages grows. Against this backdrop, resilience has emerged as a key consideration to guide electricity spending, whether from utilities, customers, or taxpayers. Although reliability has been defined and measured for decades with broadly accepted metrics that measure how many customers lose power and at what frequency and duration, resilience considers the electricity system’s response to a disruption and its subsequent impacts on customers. Developing tools and methods to accurately assess the costs and benefits of resilience investments is a critical step toward the goal of mitigating the impacts of outages on customers and society. Today, electric system resilience is largely treated as an externality due to challenges estimating the costs of long-duration outages, impacts of outages on society, and increasing reliance on electricity for a growing set of interdependent services. These interdependencies include the water, wastewater, telecommunications, natural gas, and health sectors. Without knowing how much a given resilience investment will benefit customers or society more broadly, investors, policymakers, and regulators are less likely to make or approve such investments, and less able to prioritize those investments. State Energy Offices and public utility commissions (PUCs) lead the development of state-level energy policy and utility regulation, respectively, and each has interests in encouraging appropriate public and private investments in resilience. To this end, the National Association of State Energy Officials (NASEO) and National Association of Regulatory Utility Commissioners (NARUC), with the support of the U.S. Department of Energy (DOE) Office of Electricity (OE), formed a joint Microgrids State Working Group to explore the costs and benefits of microgrids, barriers to broader deployment of microgrids to meet resilience and other objectives, and policy and regulatory strategies to optimize investments in resilience, including but not limited to microgrids. Although no universally accepted valuation tool for resilience exists, National Laboratories, utilities, researchers, and state and federal agencies have collaborated to develop, apply, and improve a number of approaches to quantify resilience, several of which are still in progress at the time this report is published. This report seeks to share these important advances by discussing current definitions of resilience (Section 1), how microgrids are defined and used to meet resilience objectives (Section 2), new approaches to valuing resilience (Section 3), steps State Energy Offices and PUCs have taken to further resilience valuation efforts (Section 4), and finally, considerations and suggested next steps for State Energy Offices and PUCs (Section 5). Relevant examples of specific microgrid projects and resilience valuation efforts are included throughout the report. While this report is written specifically for NASEO and NARUC members, it may be useful for utilities, local governments, and individual customers interested in improving the way public and private dollars are spent to achieve resilience outcomes.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

ESR Dipole Power Supply Current Ripple and Noise Specifications

This note presents key findings for the ESR main magnet dipole power supplies (PS), where we find the current ripple specification to be close to or beyond the state-of-the-art. These specifications originate from beam-beam considerations, with the requirement to limit the ripple-induced hadron emittance growth to below 10%/hour. Beam dynamics that drive this PS ripple specification arise from the beam motions at the Interaction Point (IP). The frequency of the motions can be separated into "low", compared to the betatron frequency, and "high", i.e. around the betatron frequency and harmonics. In terms of the driving frequency, "low" implies ƒ<<ƒ 0 v x,y and "fast" means ƒ≈{ƒ 0 v x,y , ƒ 0 (1- v x,y , etc.}, where ƒ 0 =1/ T 0 =78.2 kHz is the revolution frequency, and v x,y are the fractional parts of the betatron tunes. Frequencies higher than ƒ 0 /2 will be folded back due to the particles sampling the field once per turn. To provide flexibility for future lattice adjustments and working point variations, we do not consider the tunes as fixed. Instead, we assume a certain margin and allow them to potentially fall within the range of 0.1< v x,y <0.5. In other words, the high-frequency region spans approximately from 8kHz to 40 kHz. Consequently,, we definte the dipole PS ripple in two distinct frequency ranges: the low-frequency range of [1-8000] Hz and the high-frequency range of [8-40] kHz. For the physics effects we analyzed in this note, there is no distinction between the ripple (which can be approximately reproduced in the frequency domain) and the random noise if both have some power within the frequency bandwidth of interest. Therefore, while we will use the term "ripple" for short, it should always be understood that we are referring to "ripple plus noise." Except for the lower end of the low-frequency range, the impact of the rippling PS current on the beam will be considerably reduced due to the eddy currents induced in the walls of the vacuum chamber. We will account for this effect in the PS ripple specifications to follow. The remaining sections of this note are structure as follows: Section II outlines the beam-beam physics requirements for the positional stability of the beam at the IP. Section III describes the anticipated shielding effect of the eddy currents induced in the vacuum chamber. Section IV derives the ripple requirement for the low-frequency range by propagating the closed orbit ripple resulting from the rippling dipoles to the IP (relevant lattice simulation results are summarized in the Appendix). In Section V, we present the analytical criterion for the ripple in the high-frequency range by considering resonant oscillations of the electron beam around a stable closed orbit near the betatron frequency. Finally, Section VI provides a summary of our findings and discusses related work.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Smart Contract Architectures and Templates for Blockchain-based Energy Markets (V.1.0)

Within the field of Transactive Energy Systems (TES), there is an active need for tools that can support and accelerate the development of these new grid solutions. Among the many tools available, blockchain stands out as a viable instrument that can help researchers develop decentralized, autonomous, and tamper-resistant grid applications. In this work, we explore the use of smart contracts (SCs), a subset of blockchain technology, and analyze their applicability to facilitating the implementation of TES solutions. In particular, we focus on presenting areas of opportunity and potential drawbacks, along with use cases that can benefit from this technology building upon previous research developed by Pacific Northwest National Laboratory and other research organizations. This work builds upon the fundamentals of TES and smart contract technology to develop a series of software templates that can be used by industry to build TES-oriented grid solutions. These templates are intended to be platform agnostic and take into consideration the unique properties of SCs and distributed ledger storage mechanisms to ensure actual code implementations remain aware of the limitations of the technology. The proposed templates have the potential to enable software architects to mix and match components to satisfy their application requirements, thereby reducing the number of resources required to implement blockchain-based solutions. These templates are divided into two main components—data and behavioral models. The data models are intended to help software engineers represent the underlying grid objects along with their properties in a ledger-based storage system. The behavioral models are used to describe the processes and actions that actors within a system must perform to achieve a given outcome such as registering an asset, placing a bid, and performing bid clearances. These two components are documented in a Unified Modeling Language (UML) format and are intended for use in SC-based implementations, with special behavioral considerations to account for the asynchronous properties of the underlying ledger and the typical execution model of smart contracts. Finally, future research ideas and potential extensions to this work are discussed. In particular, known limitations and potential improvements of the developed product are identified and expected to be addressed in future revisions of the template model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Benchmarking the AirSquared All-Metal Scroll Pump Against the Normetex 15 - Preliminary report

Tritium operations require specialized equipment for material compatibility, safety, and waste considerations. Non-metallic pump materials (polymer, oil, or grease) on a tritium-wetted surface can absorb tritium and/or undergo isotope exchange between tritium and more common protium, creating tritiated compounds that can result in material property modification via beta-radiolysis, inventory loss, reduced performance and special waste considerations, all of which increase the operating cost for a facility. Vacuum pumps move gas via a pressure differential between volumes of an operation. Several types of all-metal vacuum pumps exist for this application including metal bellows, diaphragm and scroll pumps. A metal bellows pump incorporates only metal components at the wetted surfaces. The common metal bellows pump employed in tritium facilities, the MB601 (Senior Metal Bellows, Sharon, PA, USA) creates a gas-motive force with a vacuum pressure between 30-40 torr. These pumps can efficiently move gas from one process step to another, as long as sub-30 torr pressures are not required. However, for higher vacuum demand, an all-metal scroll pump can be used with the bellows pump serving as a “backing” pump. This configuration typically provides an achievable vacuum of less than 20 mTorr. All-metal scroll pumps are a technology uniquely applicable to tritium gas handling. The industry standard all-metal scroll pump for glovebox-scale tritium operations is the Normetex 15 m 3 /hr, typically referred to as the Normetex 15 (Normetex Pompes, Pont Audemer, France). However, the final Normetex pumps were manufactured in 2012, rendering them no longer available. Eumeca SaRL (formerly Normetex) has developed and is marketing a scroll pump based on the design of the Normetex 15. A US company, AirSquared (Broomfield, Colorado), has developed and is marketing a potential alternative to the Normetex 15. The Gas Transfer Systems group (Q-7) of the Los Alamos National Laboratory (LANL) procured serial number 0001 of the AirSquared All Metal Vacuum Scroll pump model number V16H034A-C01 in 2019. The LANL Hydrogen Processing Laboratory (HPL) has been evaluating the performance of the pump compared to a Normetex pump as a potential replacement in tritium and fusion facilities requiring this type of pump.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Surface Complexation/Ion Exchange Hybrid Model for Radionuclide Sorption to Clay Minerals (M4SF-23LL010301062)

This progress report (Level 4 Milestone Number M4SF-23LL010301062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite International Collaborations Activity Number SF-23LL01030106. The activity is focused on our long-term commitment to engaging our partners in international nuclear waste repository research. The focus of this milestone is the establishment of international collaborations for surface complexation modeling and the associated impacts of unlocking larger, community-based datasets. More specifically, we are developing a database framework for Spent Fuel and Waste and Science Technology (SFWST) that is aligned with the Helmholtz Zentrum Dresden Rossendorf (HZDR) sorption database development group in support of the database needs of the SFWST program. In our FY22 effort, we described a detailed analysis of U(VI) sorption to quartz through both traditional surface complexation modeling and through a hybrid ML framework. In FY23, effort was placed on publication of these results and expansion of the LLNL surface complexation and ion exchange database (L-SCIE) in order to assess mineral-based radionuclide retardation under a wider variety of geochemical conditions (e.g., ionic strength, varying electrolyte compositions). Efforts were initiated to expand L-SCIE to include radionuclide surface complexation and ion exchange to clays that are relevant to subsurface geochemical processes occurring at nuclear waste repositories. In particular, a large source of sorption data for clays resides at the Paul Scherrer Institute (PSI) (work primarily by Bradbury and Baeyens) and we initiated discussions on how to retrieve those data and apply FAIR principles to those datasets. In addition to L-SCIE development, two hybrid models that incorporate AI/ML were investigated and compared to discern the most promising approaches for accurate and precise estimations of radionuclide retardation. Key considerations for future model development include (1) the ability to reduce computational burden on determining retardation coefficients for PA and (2) the ability to quantify and predict radionuclide-mineral partitioning at a more efficient, rapid pace due to automated workflows. Upon the careful consideration of the most effective modeling approaches, we are identifying ways to implement these approaches into PA. Ultimately, the data science-based workflows will provide a major incentive for other institutions to adopt a FAIR-formatted, interoperable database. LLNL will play a key role in disseminating sorption data and acting as good data stewards by updating the database in a consistent format and assessing the quality of the newly assimilated data in an organized fashion. To this end, all data and workflows are open access and made available on the LLNL Seaborg research website (https://seaborg.llnl.gov/resources/geochemical-databases-modeling-codes).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Advances in 3D Geologic Modeling of Alluvial Basins with a Focus on Facies and Property Modeling

The unsaturated zone alluvium reference case is one of several geologic systems under consideration by the U.S. Department of Energy Office of Nuclear Energy for hosting repositories for spent nuclear fuel and associated waste (Sevougian et al., 2019). As noted by Mariner et al. (2018), the generic alluvial basin offers positive attributes that merit its consideration as a reference case by the Spent Fuel and Waste Science and Technology (SFWST) campaign. There are hundreds of alluvial basins and sub-basins scattered across the arid western United States (Figure 1-1). Precipitation and infiltration rates are relatively low with high evapotranspiration, resulting in vertical separation between repository and water table and thus longer transport paths to an aquifer. Accumulations of alluvial sediments within these basins are typically on the order of hundreds of meters, and locally may exceed 1,000 m in thickness, as is the case for the Deming sub-basin in southern New Mexico. A thick geologic host medium, which serves as the natural barrier system (NBS) in the conceptual model framework of a geologic disposal system, isolates the waste packages from receptors in the biosphere. Further, alluvial basin fill is typically comprised of stacked playa and lacustrine deposits along the basin axis (Perry et al., 2018). Characterized by low permeability, these layers protect the biosphere above the repository and the groundwater resources below the repository.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Incorporating Heterogeneity into 3D Geologic Models for the Alluvial Basin Reference Case

The unsaturated zone alluvium reference case is one of several geologic systems under consideration by the U.S. Department of Energy Office of Nuclear Energy for hosting repositories for spent nuclear fuel and associated waste (Sevougian et al., 2019). As noted by Mariner et al. (2018), the generic alluvial basin offers positive attributes that merit its consideration as a reference case by the Spent Fuel and Waste Science and Technology (SFWST) campaign. Hundreds of alluvial basins and sub-basins are scattered across the arid western United States (Figure 1-1). Precipitation and infiltration rates are relatively low with high evapotranspiration, resulting in deep regional water tables. Deep regional water tables allow for significant vertical separation between proposed repository depths and groundwater and thus longer transport paths from a hypothetical repository to an aquifer. Accumulations of alluvial sediments within these basins are typically on the order of hundreds of meters, and locally may exceed 1,000 m in thickness, as is the case for the Deming sub-basin in southern New Mexico. In alluvial basins, alluvium creates a thick geologic host medium that serves as the natural barrier system (NBS) in the conceptual model framework of a geologic disposal system and isolates the waste packages from receptors in the biosphere. Further, alluvial basin fill is typically comprised of stacked playa and lacustrine deposits along the basin axis (Perry et al., 2018). Characterized by low permeability, these layers protect the biosphere above the repository and the groundwater resources below the repository by limiting flow and transport of radionuclides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Uncovering New Physics in the Cosmic Microwave Background: Developing Novel Theoretical Models and Machine-Learning-Powered Constraints

The search for evidence of new physics via its signatures in the cosmos is a cornerstone goal of the Office of High Energy Physics in the DOE Office of Science. Indeed, the current concordance cosmological model provides intriguing hints for beyond-the-standard-model (BSM) physics, such as dark matter and dark energy. Recently, a potential breakdown has appeared in this model, which could be initial evidence toward a further important revision in our fundamental theoretical understanding of cosmology. This breakdown is reflected in disagreements between inferences of the current expansion rate of the universe, H 0 (the Hubble constant), based on indirect, cosmological data (e.g., from the early universe) and based on direct, local measurements. Despite significant effort, a compelling new concordance cosmological model has yet to be found; achieving significant progress on this front was the first major focus of the project. Theoretical considerations indicate that if the observational discrepancies are not due to systematic errors, they strongly suggest new physics operating in the redshift range just prior to recombination, when cosmic microwave background (CMB) photons last scattered. Crucially, almost all such models produce unique signatures in the CMB temperature and polarization power spectra, which will be measured with unprecedented precision by ongoing and upcoming experiments, including the DOE-supported CMB-S4 project. However, these subtle hints of new physics must be uncovered from beneath a swath of Galactic and extragalactic foreground contamination. Current CMB analysis methods, although powerful, do not optimally infer the CMB power spectrum in the presence of non-Gaussian foregrounds. There is thus scope for theoretical improvement in this foundational challenge of cosmological inference, which formed the second major focus of the project. The primary objectives of the project were two-fold: (1) to develop new theoretical models in cosmology that can restore concordance amongst the full suite of cosmological data sets, thereby potentially providing evidence of novel BSM physics; (2) to develop new theoretical machinery to enable significant sensitivity improvements in searches for new physics in cosmology, particularly via the CMB power spectrum. The two objectives are intertwined, as the analysis methodology improvements in (2) will enable the tightest possible constraints on the signatures of new physics predicted by the novel scenarios in (1). The theoretical approaches to restore concordance focused on models involving novel scalar field dynamics in the pre-recombination universe (the “early dark energy” scenario and modifications thereof), as well as couplings between this field and other components in the standard cosmological model, such as dark matter. We also studied a model featuring a generalization of the decaying dark matter scenario, in which a sub-component of dark matter converts into dark radiation at late times in cosmic history. While these ideas are mostly driven by phenomenological considerations, this tactic has proven extremely successful in cosmology throughout the past few decades, including in the early history of evidence for dark matter and dark energy. The new theoretical machinery envisioned in (2) is undergirded by developments in signal processing and machine learning, which will enable improvements in CMB power spectrum estimation in the presence of non-Gaussian foreground contaminants. In turn, this will yield optimal sensitivity in searches for new physics in the CMB, by maximizing the cosmological information that is extracted from this observable. The most ambitious outcome of this work would be the construction of a new cosmological model that restores concordance amongst data sets. Although the individual models studied here did not fully achieve that goal, significant progress in narrowing down the model space was made, as described below. Moreover, the outcome of the methodological improvements in (2) will significantly impact a wide range of theoretical cosmology, by enabling the tightest possible constraints on any model that leaves novel signatures in the CMB temperature and polarization power spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Exploration of a Novel Technique for Waste Heat Recovery Through Molecular Dynamics: Influence of Wettability and Electric Field on Water and Water-Based Nanofluids

Most of the energy produced globally comes by way of a heat engine. The Carnot principle places a limit as to how thermodynamically efficient a heat engine can be. There is no heat engine that can be 100% thermodynamically efficient and as such a substantial proportion of all heat supplied to a heat engine is lost as waste heat. Waste heat therefore is a large energy source ready to be properly utilized. Herein, a novel approach for converting waste heat to electricity is discussed. It involves the use of the liquid to vapor phase change of a material dielectric (water) or electrolyte (nanofluid) in the embodiment of a capacitor for direct thermal to electrostatic energy conversion. While this method of waste heat recovery could potentially be added to the ever expanding portfolio of energy conversion techniques, a number of aspects must be addressed before it can be brought into practice. Water was seen as an ideal dielectric phase change material given its high relative permittivity ratio when in the liquid form as compared to its vapor form. However, given its short voltage holdoff time the phase change of water would need to occur rapidly. This brings up concerns of explosive boiling. Herein, molecular dynamics analysis into the explosive boiling behavior of thin water films gave more insight into how the interaction between the surface and liquid affected explosive boiling onset time. A Lennard-Jones potential with one interaction site and a Morse potential with three interaction sites between water and solid substrate were used. It was found generally that a stronger interaction between water film and substrate led to faster explosive boiling onset times but an increase in the number of interaction sites delayed explosive boiling, even at the same wettability (contact angle). Understanding changes in the density and enthalpy of vaporization of a liquid dielectric such as water in the presence of an electric field is of importance due to the electrostatic nature of the waste heat conversion method under consideration. Specifically, if both density and enthalpy of vaporization are increased, the thermodynamic efficiency of the waste heat conversion method under consideration is decreased. Electric field effects are explored herein via molecular dynamics using two water models, the TIP4P-Ew and SWM4-NDP. The SWM4-NDP model is polarizable while the TIP4P-Ew model is not, which allows for a determination of the importance of model polarizability (i.e. variation in water model dipole moment) on these two properties of water when subjected to an electric field. Herein it was found that both water models respond similarly in terms of density and vaporization enthalpy variance upon the introduction of an electric field. Comparison was also made to the pressure induced by the electric field (electrostriction pressure) by way of a density comparison and it was found that the predicted electrostriction pressure overestimates the pressure experienced by water. Water by itself has a high enthalpy of vaporization, which limits the efficiency of the newly proposed conversion method. Research both experimental and through simulation has shown that the vaporization enthalpy of nanofluids can be engineered via nanoparticle size and material selection. An avenue less explored is manipulating the enthalpy of vaporization by altering the interaction strength between the nanoparticles and the base fluid. In practice this could be achieved through the addition of coatings to the nanoparticles to alter their wettability to the base fluid. This was explored by using a Lennard-Jones potential and Morse potential to model the interaction between base fluid (water) and the nanoparticle. For nanoparticles 2nm in diameter and at weight percentages up to 6%, the change in vaporization enthalpy due to alterations of the interaction strength between nanoparticle and base fluid was not significant (less than a 1% difference) when compared to the effect of altering the weight percentage of nanoparticles in the nanofluid or introducing an electric field. However, the effect of wettability may still become important at other nanoparticle concentrations and sizes. In all, the studies presented here further the understanding of phase change and thermodynamic properties of water and water based nanofluids under an electrostatic field which will help inform the development of a novel approach to waste heat conversion. The reduction of waste heat will improve energy sustainability outlooks.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Emerging Technologies Review: Small Modular Reactors

Project 69643 Task 10 - The Air Force Civil Engineer Center has tasked Pacific Northwest National Laboratory with investigating emerging technologies to inform the Air Force’s understanding of the technology and to guide key considerations for implementing technologies that are resilient and alternative sources to the traditional methods used in the Air Force today. This report provides information about small modular reactor (SMR) technology; the components; and the technological, political, regulatory, economic, environmental, operational, and social considerations using existing, publicly available information from government, international, vendor, and Air Force sources.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Hydro-Code Implementation and Testing of a Kinetic Phase Transition Framework

In this report we describe the Kinetic Phase Transition (KPT) framework that has been worked out over the last 10 years (from around 2014) and the implementation of it into three different codes, the one-dimensional hydro- LASLO and the three-dimensional magneto-hydro- ALEGRA, Sandia codes, via subroutines in the LAMBDA Equations of State and constitutive models package, and Flag, an arbitrary Lagrangian-Eulerian multiphysics code developed within the Lagrangian Applications project (LAP) at LANL. We discuss the introduction of phase mass (and/or volume) fractions that are needed in a code for it to be ‘phase aware’, that is, not only the thermodynamic state is known in each point but also the mixture of the materials’ phases in that point. Further we point to the need of a full Equations of State for each phase in a material to achieve phase awareness and we review the equilibrium phase model, where a phase mixture is at its lowest Gibbs free energy state, to make this point clear. Contrasting the kinetic phase transition to this equilibrium model seamlessly introduce us to the KPT framework that is subsequently thoroughly discussed. While the determination of the total state and the states and mass fractions of phases in each point is a problem that can borrow many of its numerical details from Eulerian codes and mixture of materials (not phases), the update of mass fractions with time in a KPT framework needs a new set of considerations. General for any update model is that we need to prevent mass fractions from becoming unphysical (negative or their sum to be larger than one). We have solved this problem by implementing a subdivision of the hydro time step that prevents the phase from being fully present to not present at all in one subdivided time step by limiting the size of the subdivided time step. This scheme also corrects numerical problems from abrupt changes in parameter values, the so called Gibbs phenomena, that gives rise to slushing between phases in the KPT framework. Interspersed throughout the report are discussions on different thermodynamics considerations. EOS validity windows, limitations on the EOS phase space, are needed for the KPT framework and are discussed separately and exemplified. The KPT framework described in this report has been verified by code comparison, but validation is still an active area of research. There is room for improvement in the update model, both in the model for determination of rates and in how to prevent the mass fractions from becoming unphysical. In addition, the parameters in the KPT update model and the placement of the phase boundary in the EOS phase space, and interactions with other constitutive models, are closely related and interfering with each other. One possible way forward is to simultaneously develop KPT parameters, EOS, and constitutive models for each material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Potential bill impacts of dynamic electricity pricing on California utility customers

The rapid growth of renewable generation is creating challenges for the California grid in the form of the “duck curve,” with increasingly steep ramping required for conventional generation resources in the morning and evening, and growing curtailment of solar resources in midday periods. Time-varying electricity tariffs have received considerable attention as a tool to address these challenges, with a renewed recent focus on the potential for dynamic tariffs that vary to reflect conditions on the grid in near-real time. Consideration of dynamic tariffs may raise concerns about the financial impact on utility customers, especially for those who have limited flexibility to modify their electricity consumption in response. Specific areas of concern include electricity bills, bill volatility, and equity implications related to cost shifting among customer groups. In this paper we leverage smart meter data for more than 400,000 California utility customers, spanning residential, commercial, industrial, and agricultural customers, to assess potential customer bill impacts arising from a multi-component dynamic tariff . Specifically, we compute impacts on customer bills and bill volatility under the assumption of fully inelastic demand, i.e., where customers do not change their consumption patterns in response to the tariff. We also assess various approaches designing subscription load shapes that customers can pre-purchase as a hedge that may provide a measure of protection against large negative impacts, while still incentivizing the modification of loads on the margin. We compare and contrast the relative impacts on different customer classes and discuss benefits and pitfalls of different dynamic tariff structures and subscription load shapes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Improvement of Coal Power Plant Dry Cooling Technology through Application of Cold Thermal Energy Storage

The U.S. power infrastructure is currently heavily reliant on water cooling. The power plants in the U.S. account for approximately 40% of freshwater withdrawals, with 90% of it used in condenser cooling. The most used cooling technology in coal-fired power plants is a once-through condenser; however, this cooling method requires high water withdrawal rates and results in thermal pollution of the water source. Wet WCTs offer an alternative to once-through condensers due to much lower water withdrawals. However, these systems suffer from water consumption through evaporation making them undesirable options in areas subject to droughts and in arid areas. The direct dry cooled condensers (ACCs) and dry cooling towers (DCT) account for 1.8%, hybrid cooling (ACC + WCT) accounts for 0.5%, while other cooling technologies represent the rest (0.7%). The ACC/DCTs represent an attractive alternative for power plants; however, this technology has not been widely adopted in the US (less than 2% of power plants) due to its negative impact on plant performance. As a rule of thumb, dry cooling results in performance penalty equivalent to approximately 2%-point efficiency loss compared to wet cooling, although the actual magnitude varies with ambient dry bulb temperature, DBT which may vary considerably during the day. As DBT increases, the plant power output decreases, reaching a minimum at the hottest period of the day, which usually coincides with the highest electricity demand for air condition load. Therefore, performance of power plants using DCT/ACC cooling technology is the lowest during the summer mid-day when ambient temperature is the highest. For example, the decrease of the inlet air temperature to the DCT/ACC by 2 Deg C could generate up to 5% additional power at peak demand. It is, therefore, important to improve dry cooling technology to maintain the viability of coal-fired power plants in a carbon constrained future. The method for reducing the cooling air temperature and keeping it constant would mitigate this problem significantly. Objectives of this project were to develop, design, evaluate, and demonstrate a cost-effective system for improving performance of a DCT or ACC for thermal (coal-fired) power plant applications using a low-cost heat storage materials, such as pervious concrete (PC) and phase change material (PCM). Thus, the study focused on development of the system(s) that could be used to alleviate the difficulties in operating DCT/ACC during the summer months by storing cold energy during the nighttime in inexpensive materials PC and PCM and using it during the hottest period(s) of the day. Since very large quantities of cold energy need to be stored to make an impact on performance of a large power plant, it is essential that the storage materials and associated cold energy storage design(s) are inexpensive and the system is simple to build, maintain and operate. To achieve the project objectives, a comprehensive approach, including material development and characterization, component and system modeling, and laboratory- and prototype-scale experiments, was employed including modeling of the system components and of the entire system, development (engineering) of the materials for the heat storage modules of the Cold Thermal Energy Storage System (CTESS) and determination of their properties, design, manufacturing and setup of the laboratory- and prototype-scale test facility and testing, design, manufacturing and setup of the prototype-scale test facility. A modular design of CTESS was employed, where representative modules were designed as the integrated direct contact heat exchanger and thermal energy storage (TES) system. CTESS modules were manufactured and tested. Two prototype-scale designs of the CTESS modules were developed and tested. The use of CTESS increases plant generation increases since it lowers air temperature entering ACC/DCT and keeps it constant during the hottest time of the day. For a PCM-based CTESS, the ambient air temperature is lowered close to the PCM phase change temperature. The duration of the cooling effect depends on the latent heat and mass of PCM in the CTESS. For this project, commercial grade CaCl2 hexahydrate (CaCl2·6H2O or CC6) PCM with phase change temperature of 25 Deg. C was used due to its low cost. For practical reasons, the CTESS was designed to maintain the cooling effect for four hours. The low phase change temperature associated with the commercial grade PCM used in CTESS results in considerably higher improvement in net generation compared to the laboratory (pure) grade. The resistance to heat transfer results in lower net generation compared to the ideal case where resistance to heat transfer is zero. The results demonstrate that CTESS is effective in improving the performance of a dry cooling system. However, its effectiveness depends on the relationship between the ambient air conditions and PCM phase change temperature. As is the case with the heat rejection system, for the best performance, the PCM used in CTESS would need to be matched to the ambient air conditions. The results obtained in this report for selected geographical locations are valid for CC6 and demonstrate that the level of performance to be achieved by the technology will be location-dependent, as is the case with the air cooled condensers. The methodology for engineering of PC-PCM-based heat storage medium is applicable to other PCMs that may need to be used for other ambient air conditions and geographical locations.

01 COAL, LIGNITE, AND PEAT↗