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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.

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At least 19 records

Search for 3D topological superconductors using laser-based spectroscopy (Final Technical Report)

The three-dimensional topological superconductor (3D TSC) is a novel quantum phase of matter that is predicted to exhibit exotic thermal and electrical properties, which may serve applications ranging from precision thermal management and sensing technologies to fault-tolerant quantum information processing. Over the past decade, there has been an intensive effort to realize 1D and 2D TSCs by artificially engineering them from combinations of already existing materials. For example, coupling conventional superconductors to spin-orbit coupled 1D nanowires or to 2D topological insulator surfaces by the proximity effect provides a route to realizing 1D and 2D TSCs respectively. However no artificial engineering strategy is available for a 3D TSC. Therefore, current searches are limited to intrinsically superconducting compounds whose topological properties are difficult to predict. The overarching goal of this project was to realize and to identify 3D TSCs in bulk single crystals using novel laser-based spectroscopic techniques. One major thrust was to develop ultralow temperature and ultra-high-resolution angle-resolved photoemission spectroscopy (ARPES) to directly measure the dispersion of Majorana excitations that are predicted to exist on the surfaces of 3D TSCs. Another major thrust was to develop a rational route to realize 3D TSCs by identifying their precursor phases. It is theoretically proposed that the critical fluctuations of certain ordered electronic phases can mediate Cooper pairing in odd-parity channels and lead to topological superconductivity. Therefore, 3D TSCs may potentially emerge upon suppressing these inversion symmetry broken precursor phases to a critical point with external perturbations such as pressure, strain or even light. To test this hypothesis, we studied candidate materials using a suite of symmetry-sensitive optical probes including rotational anisotropy optical second harmonic generation (RA-SHG) and time-resolved coherent phonon spectroscopy, all operable under high-pressure and low temperature environments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Highly Ordered Eutectic Mesostructures via Template‐Directed Solidification within Thermally Engineered Templates

Template-directed self-assembly of solidifying eutectics results in emergence of unique microstructures due to diffusion constraints and thermal gradients imposed by the template. Here, the importance of selecting the template material based on its conductivity to control heat transfer between the template and the solidifying eutectic, and thus the thermal gradients near the solidification front, is demonstrated. Simulations elucidate the relationship between the thermal properties of the eutectic and template and the resultant microstructure. The overarching finding is that templates with low thermal conductivities are generally advantageous for forming highly organized microstructures. When electrochemically porosified silicon pillars (thermal conductivity < 0.3 Wm −1 K −1 ) are used as the template into which an AgCl-KCl eutectic is solidified, 99% of the unit cells in the solidified structure exhibit the same pattern. In contrast, when higher thermal conductivity crystalline silicon pillars (≈100 Wm −1 K −1 ) are utilized, the expected pattern is only present in 50% of the unit cells. The thermally engineered template results in mesostructures with tunable optical properties and reflectances nearly identical to the simulated reflectances of perfect structures, indicating highly ordered patterns are formed over large areas. This work highlights the importance of controlling heat flows in template-directed self-assembly of eutectics.

36 MATERIALS SCIENCE↗

A recyclable self-healing composite with advanced sensing property

Polymer-based composites frequently encounter damage, often lurking beneath the surface and proving challenges to their early detection and repair. While material-based sensors show promise for encoding self-sensing properties within these composites, their in situ healing and reprocessability remain significant challenges. Therefore, the overarching goal of this study is the creation of a reprocessable polymeric composite encoded with self-healing attributes and the ability to autonomously sense damage. At the core of this innovation are vitrimers, a polymeric material characterized by a covalently adaptive dynamic network responsive to external factors such as heat. They combine thermoset-like resilience with thermoplastic-like flowability on demand under external stimuli. We nanoengineer a polyester-based vitrimeric polymer by incorporating piezoresistive carbon nanotubes (CNTs) as reinforcing elements that not only enhance its mechanical strength but also create a percolation network within the composite, thereby enabling piezoresistive self-sensing properties, all the while preserving the intrinsic self-healing capabilities offered by the vitrimeric matrix. The fabrication process of the composite involves a solvent-free in situ polymerization method that combines epoxy and anhydride-containing monomers with ~ 0.1 wt.% of CNTs. Once it was established that the introduction of CNTs into the polymeric matrix did not compromise the mechanical properties of the composite, their strain-sensing properties were characterized by applying cyclic loading while measuring their electrical resistance. Strikingly, CNT-enhanced vitrimer composite consistently retains its mechanical and sensing properties through repeated cycles of reshaping and reprocessing, underscoring its potential as a robust distributed strain sensor. This polyester-based vitrimeric composite is also easily recyclable without harsh chemical treatments. Preliminary findings from this study conclusively demonstrate that the bulk composite boasts both self-sensing capabilities and in situ detect healing properties, charting a promising course towards the development of a mechanically resilient multifunctional composite that seamlessly integrates selfsensing and healing capabilities.

Rohewal, Sargun Singh↗

High-Temperature SiC Cladding End Plug Irradiation Design and HFIR Readiness

This report documents the design of a High Flux Isotope Reactor (HFIR) irradiation experiment intended to evaluate irradiation effects on the hermeticity of silicon carbide (SiC) end plug specimens under a radial fast neutron flux gradient at representative light-water reactor (LWR) temperatures of approximately 300 °C. The overarching goal of this work is to statistically evaluate SiC end plug hermeticity and mechanical properties following irradiation using the high-throughput irradiation capability discussed here. Each specimen consists of a short section of SiC fiber–reinforced SiC (SiC/SiC) tube with a single monolithic SiC end plug joined to one end. The experiment allows up to 66 specimens to be irradiated in six different stacks within a dry, sealed irradiation capsule derived from the previously developed high-temperature SiC/SiC cladding bowing experiment. The neutronics basis, thermal analysis, and HFIR readiness of the experiment are discussed in this report for two possible design cases. The first design case is based on existing approval documentation and components that are on hand and approved for use, so the experiment insertion would require only specimen receipt, specimen pre-irradiation characterization, experiment assembly, and final fabrication package approval. The second design case provides improved thermal robustness and the preferred end plug geometry but requires fabrication of a modified holder and revisions to the HFIR approval documentation, in addition to the other activities required for the first design case, before insertion.

Hott, Daniel [Oak Ridge National Laboratory (ORNL)↗

Particle dynamics in the spatial afterglow of flowing dusty plasmas

Final technical report for project Department of Energy - DE-SC0022242. The overarching hypothesis of this project was that the particle dynamics in the afterglow of dusty plasmas are determined by the interplay of the transient plasma properties and the material properties of dust particles. By combining experiments and modeling in an approach fundamentally different from prior research, this project investigated correlations between material properties and basic dust charging and decharging mechanisms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electrochemical Production of Highly Valuable Carbon Nanotubes from Flue-Gas Sourced CO 2

The overarching goal of the project was to demonstrate a technology at pilot-scale that enables a net reduction in CO 2 and the production of carbon nanotubes (CNTs) with material properties comparable to commercially available CNTs at a selling price of ~80-90% less than what is available in the current market. The objectives were: (1) demonstrate the ability to utilize synthetic and real flue gas provided by a utility to produce CNTs through the SkyNano’s novel electrochemical process; (2) produce CNTs at the pilot-scale (0.2 kg/hr) using industrial flue gas that exhibit properties consistent with those available on the market today in industrial quantities, including median diameters of <30 nm, purity of at least 95% CNTs in final product, and high crystallinity (I D /I G < 1, measured via Raman spectroscopy); and (3) demonstrate the process to be sustainable and economically viable through the completion of a techno-economic analysis (TEA) and a life-cycle analysis (LCA).

20 FOSSIL-FUELED POWER PLANTS↗

Analysis of Ground Source Heat Pump ECMs: Implemented Under DOE ESPC IDIQ Contract

Several federal performance and decarbonization objectives are driving the U.S. government to transition to net-zero emissions across the federal building portfolio. The overarching purpose of this Federal Energy Management Program (FEMP)-Geothermal Technologies Office (GTO) work is to support federal facilities in accomplishing the administration’s federal building decarbonization goals. Creating awareness of existing geothermal (or ground-source) heat pump (GHP) systems deployed on federal property, implemented using performance contracts and evaluating the energy and environmental impacts of these systems, this work will assist federal facilities in considering inclusion of GHP technology energy conservation measures (ECMs) in future performance contracting project awards. This report summarizes analyses of data from GHP ECMs installed under the DOE ESPC IDIQ contract across various climate areas and geographic locations, agencies, and building use types. Through the analysis of proposed GHP ECMs and understanding key metrics on implemented GHP systems in a variety of applications, FEMP and GTO can further support federal agencies in meeting decarbonization and net-zero building goals by evaluating and incorporating GHP systems into performance contracts and communicate the benefits of this technology.

15 GEOTHERMAL ENERGY↗

Investigation of Reaction Pathways and Temperature Inhibition in Methane DBD Plasmas at the Princeton Collaborative Research Facility (PCRF)

The overarching goal of this research is to advance the fundamental understanding of plasma-driven chemical conversion of light hydrocarbons using dielectric barrier discharges (DBDs). Using methane (CH 4 ) as a model system, the primary focus is to elucidate the influence of DBD plasma properties and environmental temperature on CH 4 plasma chemistry by studying decomposition products of the gas effluent across a broad range of conditions using experimental instrumentation at the Princeton Collaborative Research Facility (PCRF) located at the Princeton Plasma Physics Laboratory (PPPL). The insights obtained from this study are expected to form the mechanistic foundation for the design and optimization of plasma-catalytic reactions of light hydrocarbons for practical applications such as the recycling of production flare gas by transforming the uncaptured waste into value-added resources at the source of extraction, presenting a sustainable solution to a longstanding environmental challenge.

03 NATURAL GAS↗

The Henkin-McGill critical temperature test for explosives revisited: An overview of historical and modern method development

Many overarching standards, regulations, or other requirements necessitate that the critical temperature (T crit ) of an energetic material be known or estimate prior to operations such as heating. However, they rarely, if ever, provide a specific method for doing so. While other methods exist to calculate T crit , such as the Frank-Kamenetskii equation, computer simulation, etc., these cannot be readily utilized for energetics that are physical mixtures (i.e. most pyrotechnics) or materials where detailed material properties required for such calculations are lacking. Here, in this study, a COTS (commercial off-the-shelf) SBAT (Simulated Bulk Auto-ignition Test) apparatus is modified to perform Henkin cookoff tests. This creates a simple, efficient, and cost-effective solution to estimate required T crit values for energetic materials. After a historical overview of the evolution of the Henkin test, several common energetic materials (PETN, RDX, etc.) for which T crit has been readily calculated, and historical data is available, were analyzed for comparison and verification purposes. This was followed by a variety of pyrotechnic mixtures and other materials to where calculation methods cannot be readily used. The modified apparatus, as well as an updated sample shell sealing method, produced results that aligned well with historical data. It also produced reasonable T crit estimates for those materials where the Frank-Kamenetskii equation cannot be applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular To Mesoscale Targeting of Oxoanions with Multi-Tasking Hosts

Achieving a better understanding of anion interactions both in solution and crystalline state was the overarching goal of this project. Anions are everywhere throughout Nature and play important roles in biological and environmental processes. They can be beneficial or deleterious or both in different situations and concentrations. For either reason it is important to have molecules that can bind anions for key needs that benefit society. However, recognition of specific anions is challenging due to the diffuse nature of their negative charge(s) as well as their various shapes and sizes. Understanding the basic properties of anions and how they interact with other molecules and ions in surrounding environments is key to selective recognition. In this project multi-tasking molecules for selective binding of targeted anions were designed to achieve cooperativity and synergism in one rather than multiple host molecules, including (1) cation:anion pair hosts for anions with charges of -2 or greater; (2) pH and redox activated hosts for on-off binding and release; and (3) multiple anion capture in extended host networks. Our design strategy was to combine the use of simple inexpensive building blocks and high yield synthetic pathways to provide economically feasible scale-up for applications. Oxoanions representing multiple shapes and charges were chosen based on having the potential for significant impact on DOE separations needs. Amide/amine-based macrocycles and urea/amine-based chelates and macrocycles with multiple hydrogen bonding sites provided the basic anion-binding frameworks. Successful multi-tasking outcomes were forthcoming in all three tasks. In Task 1, successful ion pair binding for anions with multiple charges was achieved. Furthermore, the ion pair molecules were capable of extended interactions through supramolecular intertwining, like fishing nets for capturing pools of fish (also fitting with Task 3). In Task 2, molecules were synthesized possessing on-off switches. These included a pH sensitive sensor for on-off binding of anions in general, as well as an electrochemical sensor selective for sulfate capture. Three new classes of extended anion host networks capable of binding multiple ions was a major outcome of Task 3. These systems included: anion sensitive, fluorescent organogels; channel-forming macrocycles for studying anion-water including larger macrocyclic cluster sandwiches; and, the offshoot of Task 1, fishing net ion-pair networks for higher valent anions. These strategies can be expanded in the future to other ions and molecules for a better understanding of intermolecular and interionic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The solubility and speciation of REE phosphate endmembers (CePO 4 and YPO 4 ) in Cl-rich aqueous fluids from 350 to 450 °C and implications for natural systems

The rare earth elements (REE) are important metals used increasingly in advanced technologies. Within the crust, the elements Ce and Y are commonly more abundant compared to other lanthanides and comprise important end-member constituents of REE-bearing minerals. Specifically, Ce is part of the light (L) REE which have larger ionic radii than the heavy (H) REE, which are grouped together with Y. These differences in ionic radius can lead to important physico-chemical trends within the lanthanide group. Despite a recent increase in experimental and thermodynamic data for the REE at high temperature and pressure, there is still a significant lack of these data at supercritical conditions. In this study we conducted batch-type experiments to measure the solubility of REE phosphates (CePO 4 and YPO 4 ) at varying starting pH (1.5–10), and salinity (0.01–1.4 mol/kg NaCl) at 350 and P sat , and from 400 to 450 °C at 700 bar. Results show that the solubility of Ce (33–0.14 ppb) is generally higher than Y (13–0.13 ppb) and that Ce complexes more strongly with both chloride and hydroxyl ligands compared to Y. The solubilities of both REE phosphates are highly pH-dependent and, to a lesser extent, depend on salinity at the studied conditions. The solubility data from this study were implemented into the GEMSFITS program to optimize the thermodynamic properties of Ce and Y hydroxyl and chloride species. The updated standard partial molal Gibbs energies of formation (Δ f G 0 T,P ) are used within the experimental temperature and pressure range to accurately predict the CePO 4 and YPO 4 solubility and Ce and Y speciation behavior. Based on the updated thermodynamic properties we also provide formation constants (log β n Cl,OH ) for Ce and Y hydroxyl and chloride species. Updated thermodynamic properties are applied to model REE-apatite dissolution and REE mobility based on the Pea Ridge iron oxide apatite deposit in Missouri, USA. The apatite dissolution model replicates natural observations including the replacement of monazite and xenotime after apatite and is an example of the utility of the new thermodynamic constants applied to supercritical crustal fluids. Furthermore, the findings of this study advance the predictive capabilities of geochemical models, our understanding of the behavior of individual REE, and permit modeling the overarching fractionation trends between LREE and HREE in supercritical crustal fluids.

58 GEOSCIENCES↗

Convergent Manufacturing of Large-Scale Components for Nuclear Applications, via Additive Manufacturing and Powder Metallurgy Hot Isostatic Pressing

Powder metallurgy (PM)–hot isostatic pressing (PM-HIP) has long been recognized as a powerful route for producing fully dense, near net shape metallic components. By consolidating powders under high temperature and pressure, HIP provides isotropic properties, uniform microstructures, and scalability to complex geometries that are vital for sectors such as aerospace, energy, and nuclear power. Yet despite these advantages, the technology has remained constrained by costly trial and error canister fabrication, limitations of conventional forging, and incomplete knowledge about how the canister design influences final part properties. Additive manufacturing (AM), by contrast, thrives on design freedom and geometric flexibility but struggles with speed, scalability, and cost when applied to very large structures. The research presented in this report investigated how a convergent manufacturing approach, combining AM with PM-HIP, can merge the strengths of both technologies, leveraging AM’s flexibility for canister design and HIP’s consolidation capability to deliver reliable, large, and complex parts. The work progressed through three case studies that built on one another in scale and complexity. Small cylindrical canisters fabricated by conventional methods, laser powder bed fusion, and directed energy deposition were filled with stainless steel powders and subjected to HIP. The resulting parts demonstrated near-full density and mechanical properties on par with wrought stainless steel, showing for the first time that AM canisters can be a direct substitute for conventional ones without sacrificing quality. The next step involved a medium-scale, noncentrosymmetric T-valve, which is an enclosed, multibranch geometry that tested the limits of AM + PM-HIP integration. The T-valve achieved predictable shrinkage and uniform densification, confirming feasibility for enclosed designs. However, this study also revealed oxide inclusions and interfacial challenges at the AM + HIP boundary, underscoring the critical importance of controlling interface chemistry and employing robust, in situ strategies, such as melt pool monitoring and thermal monitoring, coupled with nondestructive evaluation techniques such as x-ray computed tomography. Finally, the effort culminated in fabricating a large-scale impeller weighing nearly 2000 lb and spanning 5 ft in diameter. Produced via multirobot wire arc AM and hot isostatic pressed to near-full density, the impeller validated industrial-scale feasibility. Predictive models closely matched experimental shrinkage, tensile properties were spatially uniform across the component, and the AM + PM-HIP interface proved mechanically sound despite the presence of oxide-decorated prior particle boundaries. This large-scale demonstration is a major milestone, showing that hybrid AM + PM‑HIP can reliably deliver components at reactor-relevant scales. Collectively, these studies charted a logical pathway: small-scale work built scientific confidence, medium-scale work highlighted opportunities and challenges, and large-scale work proved industrial impact. The overarching conclusion of this report is that AM + PM-HIP should not be seen as a replacement for forging but as a complementary pathway that provides the US with flexibility, resilience, and new options for manufacturing nuclear-grade components. Looking ahead, several directions emerge as critical to sustaining progress. Predictive modeling must become faster, more accessible, and more accurate, with digital twins and machine learning reducing reliance on trial and error. Powders and alloys must be optimized for HIP, with improved cleanliness, reduced oxides, and tailored chemistries that enhance creep, fatigue, and irradiation resistance. Interfaces between AM and HIP regions must be better engineered through coatings, machining strategies, and surface treatments to mitigate oxide formation and ensure reliable bonding to explore opportunities for HIP of targeted compositional parts, as well as multimaterial HIP cladding applications. Monitoring and nondestructive evaluation need to expand, incorporating multimodal sensors, x-ray computed tomography, and real-time data integration through platforms such as Pelican. At the same time, the pathway to industrial adoption requires techno-economic analysis, machinability studies, and qualification frameworks aligned with industry and regulatory standards. Finally, workforce and academic engagement must be strengthened. Programs that train technicians and engineers for US Navy and US Department of Energy manufacturing challenges should be paired with academic partnerships to support fundamental research, with open sharing of non-export-controlled data to accelerate innovation and build the next generation of experts. In conclusion, this report demonstrates that hybrid AM + PM-HIP is scientifically viable and strategically important. By combining the design agility of AM with the consolidation strength of HIP and embedding modeling, monitoring, and workforce development, this approach provided a transformative new capability for US manufacturing. The path forward is clear: hybrid AM + PM-HIP is not just a promising research direction but is also potentially an industrially relevant pathway that can reshape how nuclear-grade components are designed, qualified, and deployed.

36 MATERIALS SCIENCE↗

Combustion synthesis of nanoscale magnesium borides with improved hydrogen uptake and release

The overarching goal of the reported project was to develop reversible metal hydrides that can be dehydrogenated and recharged at relatively low temperatures and pressures. The project complemented the research on reversible metal hydrides for hydrogen storage conducted by the Hydrogen Materials – Advanced Research Consortium (HyMARC). The students involved were trained at both the University of Texas at El Paso (UTEP) and Sandia National Laboratories (SNL). The research objectives were to fabricate nanoscale magnesium boride powders with different B/Mg atomic ratios and to investigate the effects of B/Mg ratio and particle size on the hydrogenation properties of the obtained materials. Magnesium diboride (MgB 2 ) and tetraboride (MgB 4 ) were synthesized by using combustion synthesis and by heating in a tube furnace. The latter method resulted in materials with significantly reduced impurity levels. An effective method for the removal of magnesium oxide impurities was identified. High-energy ball milling produced submicron MgB 2 and MgB 4 powders. However, hydrogenation experiments at pressures up to 700 bar have not shown any uptake of hydrogen. Thermogravimetric analysis of the decomposition of the obtained MgB 2 and MgB 4 demonstrated higher thermodynamic stability of the latter. Thus, the boron-rich nature and phase stability of magnesium borides with high B/Mg ratios make them poor candidates for direct hydrogenation. However, the synthesized MgB 4 is a promising energetic additive to solid fuels for high-speed air-breathing propulsion as it offers a lower oxidation onset temperature and greater energy density than MgB 2 .

08 HYDROGEN↗

Shrubs Strongly Influence Snow Properties in Two Subarctic Watersheds

Understanding changes in snow distribution in permafrost ecosystems is fundamental to predicting their response to future climate change. The expansion of tall shrubs into tundra ecosystems can trap snow and insulate permafrost ecosystems during the winter, but the overall insulation effect is dependent upon many ecosystem properties. To study shrub–snow–ground interactions, small temperature sensors were deployed at two research sites on the Seward Peninsula of Alaska, USA, during the 2019–2020 winter. Snow temperatures were used to extrapolate multiple metrics, including freezing n-factors, the snow insulation effect, snow cover duration, and the length of the snowmelt period. Statistical and spatial analysis showed that shrub patches were a dominant control on all snow metrics. Within shrub patches, average ground temperatures were 2.1°C warmer, snow persisted 50 days longer, snow insulation was double, and a longer, later spring snowmelt period occurred compared to nonshrubby areas. Site-level differences contributed relatively little to variation in snow metrics, indicating that shrub presence is an overarching driver of snow–ground interactions at the locations examined. Shrub expansion, which is anticipated under climate change, will strongly impact future permafrost distribution and Arctic energy, water, and carbon cycles through snow–shrub–ground feedbacks.

54 ENVIRONMENTAL SCIENCES↗

Metal Scrap Upcycling with Shear Assisted Processing and Extrusion (ShAPE)

The overarching objective of this project is to convert metal scraps, such as aluminum, titanium, and other alloys provided by the industry, into extruded tubing, wires, and rods. Upcycling of scrap will be accomplished using Shear Assisted Processing and Extrusion (ShAPE). This approach is a new solution for recycling. The specific aims of this project are as follows: 1. Receive metal scrap under a Material Transfer Agreement (MTA), in the form of billets, from select industry partners that meet the following requirements: outer diameter of 1.245 inches (+/-0.003 inches), inner diameter drilled with a 0.404-inch drill bit, and a length of 4.0 inches (+/-0.01 inches). The billet must be cast or compacted to greater than 98% density. If the industry partner does not have the capabilities to prepare the billets, PNNL can make introductions to third-party entities as needed. Industry partners will also provide a composition analysis as weight percent. 2. Extrude metal scrap via the ShAPE process at PNNL. 3. Evaluate and benchmark the extrudate material properties per the ASTM B557-15 – Testing Tubulars Standard or similar wire and rod standards. 4. Characterize the extrudate microstructure for any of the following: grain size, second phase composition, and texture. Additional testing may include corrosion per the ASTM B117 standard and electro-potential. 5. Deliver specimens to industry partners under an MTA for additional third-party evaluations. Industry partners will, in return, provide a non-proprietary report on any testing, including testing per the ASTM B557-15, ASTM B117, and other industry standards. 6. PNNL will develop data and insights to support intellectual property capture, a published non-proprietary technical report, research collaborations, and commercialization opportunities.

36 MATERIALS SCIENCE↗

NSTX-U National Research Program: White Paper in Response to Call from FESAC Sub-Committee

Both scientific and technical innovation is needed for the realization of an attractive engineering solution for a timely and cost-effective Pilot Plant, the design and construction of which is the overarching recommendation of the FESAC Long Range Plan, and the 2021 NASEM Pilot Plant reports, which underpin the Bold Decadal Vision. The two most significant plasma physics gaps to close for a Compact Pilot Plant (CPP) are core confinement improvement and heat flux mitigation, neither of which have been closed in an integrated fashion for any planned fusion power production device. High core confinement and stability are essential for producing majority self-driven plasmas in CPPs with reduced size and auxiliary heating power requirements, with an improvement in confinement being the major driver for cost reduction of a CPP. The National Spherical Tokamak Experiment - Upgrade (NSTX-U) is a unique low aspect ratio research facility that will address the fundamental challenge of developing the science and technology basis for a CPP design that integrates high core and edge confinement with the ability to mitigate very high incident heat fluxes. NSTX-U capabilities will enable the high performance, already achieved on NSTX, to extend into physics regimes much closer to those anticipated in Spherical Tokamak (ST)-based CPPs. These confinement and stability properties will be assessed by a full complement of diagnostics and analysis tools, which will also aid in the development of the underlying theory and predictive models needed for further optimization. Both conventional and transformative heat flux mitigation methods, such as liquid lithium plasma-facing components, will be developed and tested in-situ in NSTX-U at incident heat fluxes of ~100 MW/m 2 , and will inform plans and reduce risk for a subsequent major upgrade to the device to fully heated, high-Z wall and full liquid lithium divertor capability, a technology that potentially could then be implemented on any magnetic confinement device at any aspect ratio. NSTX-U research is fully complementary to programs performed on other STs, nationally and internationally. Furthermore, NSTX-U research has a direct connection to the private sector by informing design choices for future power production facilities being developed by these companies. The NSTX-U program will operate as a national User Facility, with collaborating researchers, engineers, and graduate students from 19 outside institutions, and open to participation and experiments led by researchers from both public and private entities. The research program will advance workforce development through training of young scientists, engineers, and technicians, and it will also serve for further diagnostic innovation, especially for high heat flux and high-Z wall environments, and implementation of advanced artificial intelligence (AI) for plasma and heat flux control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Variational Autoencoder Model Toward Molecular Structure Representation Learning of Fuels

Here, in this work, a Variational Autoencoder (VAE)-based data-driven modeling framework is developed with the overarching goal of enabling fuel design. The VAE model is trained on a large dataset with several chemical species to learn a compressed latent space molecular representation. Chemical structure in the form of Simplified Molecular Input Line Entry System (SMILES) string is fed as input, encoded into the VAE latent space, and decoded back to the SMILES string using Long Short-Term Memory (LSTM) networks. Complexities of the VAE training loss function are thoroughly examined by varying the weightage (beta (𝜷) parameter) of the latent space regularization term, thereby assessing the balance between reconstruction accuracy and validity, and focusing on both accurate molecular structure reconstruction and latent space consistency. Two different strategies for 𝜷 variation are evaluated: linear annealing and cyclic annealing. In addition, the impact of total correlation adjustment and hierarchical priors is also studied with regard to the balance between reconstruction fidelity and latent space regularization, and potential issues such as posterior collapse, over-regularization, and poor disentanglement of latent variables. Overall, the best performance of the model is achieved with hierarchical priors and incrementally increasing 𝜷 from 0 to a threshold value of 0.25 over 75 epochs. The generative VAE model can be readily coupled with Quantitative Structure–Property Relationship (QSPR) analysis to develop an integrated end-to-end framework for fuel-property prediction and molecular design of novel promising fuels.

fuel design↗

The Grain Boundary Relaxation (GBR) Approach for Manufacturing High Strength Nanocrystalline Lightweight Metals

The overarching goal of the project was to conduct research and development work as proposed in the Statement of Project Objective (SOPO) of the award document DE-FE-0009116. The project had 4 tasks and 12 milestones. All the milestone deliverables were completed. The accomplishments of the project objectives and technical discussions are described in Sections 3 and 4, respectively. The modeling and simulation work indicated that to increase the strength and stability of nanocrystalline aluminum (Al), selection of dopants, such as Mg, is necessary. It was predicted that the crystallite size should be less than 50 nm to give high strength. On the basis of modeling, cryo-milling of Al was conducted with the addition of Mg as a function of different times. The crystallite size of the cryo-milled powders was determined by XRD and TEM. Both measurements showed that the actual crystallite size of the grain was <40 nm. The thermal stability of the grain size was established as a function of temperature. It was established that the grain size was < 50 nm up to 500C. The crystallite size of the bulk sample prepared by spark plasma sintering (SPS) and cold spray (CS) additive manufacturing was less than <40 nm. The mechanical properties of the bulk samples prepared by SPS and CS, showed excellent microhardness, good tensile properties (>200 MPa) with moderate ductility and improved fatigue performance. Adding yttria stabilized zirconia (YSZ) improved the build thick of the CS sample, however the YSZ was getting embedded into the sample. A highly dense SPS samples sent for 3rd party testing to the Innovation Testing Services showed a minimum hardness of 180 HV with an average tensile strength of 512.5 MPa. The high cycle fatigue tests also showed an endurance limit of 179.5 MPa. The Energy cost evaluations showed an overall energy cost of around $\$$17.05 for the cryomilling and SPS processes and the total manufacturing cost calculations of $\$$78.14 for 1 kg of sample. The energy cost to prepare a Kg of CS sample is $\$$17.60 and the overall manufacturing cost is $\$$86.85.

36 MATERIALS SCIENCE↗