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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 163 records · Page 9

Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

The structural diversity of rare-earth and transition metal borides indicates that alkali-transition metal borides (A-T-B) show tremendous promise in exhibiting a variety of crystal structures with different dimensionalities of T-B frameworks. On the other hand, the A-T-B ternary systems are severely underexplored because of the synthetic challenges associated with their preparation. Accurate and efficient computational predictions of low-energy stable and metastable phases can identify the optimal compositions of the hypothetical compounds in the A-T-B systems to guide the synthesis. As such, in this work, we have computationally discovered several new phases in the Li–Ni–B ternary system. The newly discovered LiNiB, Li 2 Ni 3 B, and Li 2 NiB phases expand the existing theoretical database, and the convex-hull surface of Li–Ni–B has been re-constructed. The lowest energy structure of the LiNiB compound has been found by an adaptive genetic algorithm with layered motif, which matches with the experimentally determined structure. According to our electrochemical calculations, LiNiB and another predicted layered Li 2 NiB compounds have great potential as anode materials for lithium batteries. The Li 2 Ni 3 B compound with the space group P4 3 32 was predicted to crystallize in a cubic structure composed of distorted octahedral units of BNi 6 , which is isostructural to two noncentrosymmetric superconductors Li 2 Pd 3 B and Li 2 Pt 3 B. While we were unable to experimentally confirm the Li 2 Ni 3 B compound utilizing the hydride synthetic route, attempts to synthesize this compound by alternate methods remain highly desirable, considering its potential superconducting properties.

36 MATERIALS SCIENCE↗

Tuning Stoichiometry to Promote Formation of Binary Colloidal Superlattices

The self-assembly of binary nanoparticle superlattices from colloidal mixtures is a promising method for the fabrication of complex colloidal cocrystal structures. However, binary mixtures often form amorphous or metastable phases instead of the thermodynamically stable phase. Here we show that in binary mixtures of differently sized spherical particles, an excess of the smaller component can promote—and, in some cases, may be necessary for—the self-assembly of a binary cocrystal. Using computer simulations, we identify two mechanisms responsible for this phenomenon. First, excess small particles act like plasticizers and enable systems to reach a greater supersaturation before kinetic arrest occurs. Second, they can disfavor competing structures that may interfere with the growth of the target structure. We find the phase behavior of simulated mixtures of nearly hard spheres closely matches published experimental results. We demonstrate the generality of our findings for mixtures of particles of arbitrary shape by presenting a binary mixture of hard shapes that only self-assembles with an excess of the smaller component.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Uncertainty Quantification via Stable Distribution Propagation

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

Artificial Intelligence (cs.AI)↗

Transient Modeling and Simulation of a Generic Stable Salt Reactor

A SAM system-level model of a generic stable salt reactor has been developed to investigate thermal-hydraulic behavior and safety performance under steady and transient conditions. The model integrates information generated from a reactor physics analysis using PROTEUS and PERSENT, and a computation fluid dynamics (CFD) analysis using STAR-CCM+. A loose, iterative coupling scheme between PROTEUS and SAM is implemented to calculate the equilibrium power and temperature distributions in the steady-state critical core condition. The converged steady-state model is then used in PERSENT to calculate the four reactivity feedback temperature coefficients (Doppler, fuel density, coolant density, and core radial expansion) and kinetic parameters that are needed in SAM to model the temperature feedback effects in transient simulations. Within the fully enclosed liquid fuel pins, natural convection is the dominant heat transfer mechanism. The STAR-CCM+ model of the fuel pin considers conjugate heat transfer from the liquid fuel salt to the pin cladding and external reactor coolant. The CFD results of the axial and radial temperature profiles are used to empirically determine an effective fuel salt thermal conductivity in the SAM fuel pin model so that the temperatures predicted by the SAM model match as closely as possible the CFD results. In the central region of the fuel pin, the effective thermal conductivity is as high as similar to 60 times the physical fuel salt thermal conductivity. The whole-plant SAM model is then used to simulate an unprotected station blackout transient. The results of this simulation showed that the large negative fuel axial expansion reactivity feedback reduces fission power to similar to 2.4% nominal power. The core is cooled by natural circulation, which removes heat in the core to the emergency heat removal system, and ultimately, to the ambient. However, peak fuel salt and cladding temperatures can potentially reach as high as 1500 K, albeit briefly, if the shutdown mechanism fails to operate.

stable salt reactor; transient simulations; system↗

Isolated [B 2 (CN) 6 ] 2– : Small Yet Exceptionally Stable Nonmetal Dianion

Here, we report the observation of a small, yet remarkably stable, metal-free hexacyanodiborate dianion [B 2 (CN) 6 ] 2– in the gas phase. Negative ion photoelectron spectroscopy (NIPES) was employed to measure its spectra at multiple laser wavelengths, yielding a 1.9 eV electron binding energy (EBE) —a remarkably high value of electronic stability and a ~2.60 eV repulsive Coulomb barrier (RCB) for electron detachment. This rationalizes the observation of this dianion, although homolytic charge-separation dissociation into two [B(CN) 3 ] •– is energetically favorable. Quantum chemical calculations demonstrate a $D_{3d}$ staggered conformation for both the dianion and radical monoanion, and the calculated EBE and RCB match the experimental values well. The simulated density of states spectrum reproduces all measured electronic transitions, while the simulated vibrational progressions for the ground state transition cover a much narrower EBE range compared to the experimental band, indicating appreciable auto-photodetachment via electronically excited dianion resonances

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modelling the limiter ramp-up of WEST for addressing the future challenges of ITER

This paper presents a joint experimental and numerical investigation into the physics of long limited plasma ramp-up in tokamaks with tungsten (W) first walls, a critical phase for ITER operation. The comparison between the average plasma quantities simulated using the SolEdge-HDG code and the measurements taken during three successive WEST discharges after boronisation shows how challenging it is to predict this phase. While simulations reproduce the general trends at the midplane, with reasonable match in density profiles, they consistently underestimate core temperatures possibly due to too large perpendicular heat conductivity. On the contrary, at the high field side (HFS) limiter, simulations overestimate the measured quantities, and highlights the limitation of using Bohm boundary conditions at grazing magnetic angles. Experimental measurements reveal that the boron layer is rapidly eroded, on a timescale comparable to a single ITER discharge. The subsequent transition from a boron-coated to a tungsten wall increases recycling and significantly degrades the core plasma, reducing the electron temperature by nearly half due to W contamination, despite wall parameters remaining stable. Furthermore, comparisons with Langmuir probes, bolometry, reflectometry, and spectroscopy indicate that the experimental far scrape-Off layer (SOL) is significantly wider than simulated. This wide SOL implies that boron erosion extends along the entire HFS limiter rather than being confined to the contact point. This work highlights some characteristics of the plasma during this phase of the discharge and emphasizes the current modelling issues that need to be resolved in order to obtain reliable predictions concerning the ITER ramp-up.

ITER↗

Seasonal variability of wake impacts on US mid-Atlantic offshore wind plant power production

Abstract. The mid-Atlantic will experience rapid wind plant development due to its promising wind resource located near large population centers. Wind turbines and wind plants create wakes, or regions of reduced wind speed, that may negatively affect downwind turbines and plants. We evaluate wake variability and annual energy production with the first yearlong modeling assessment using the Weather Research and Forecasting model, deploying 12 MW turbines across the domain at a density of 3.14 MW km−2, matching the planned density of 3 MW km−2. Using a series of simulations with no wind plants, one wind plant, and complete build-out of lease areas, we calculate wake effects and distinguish the effect of wakes generated internally within one plant from those generated externally between plants. We also provide a first step towards uncertainty quantification by testing the amount of added turbulence kinetic energy (TKE) by 0 % and 100 %. We provide a sensitivity analysis by additionally comparing 25 % and 50 % for a short case study period. The strongest wakes, propagating 55 km, occur in summertime stable stratification, just when New England's grid demand peaks in summer. The seasonal variability of wakes in this offshore region is much stronger than the diurnal variability of wakes. Overall, yearlong simulated wake impacts reduce power output by a range between 38.2 % and 34.1 % (for 0 %–100 % added TKE). Internal wakes cause greater yearlong power losses, from 29.2 % to 25.7 %, compared to external wakes, from 14.7 % to 13.4 %. The overall impact is different from the linear sum of internal wakes and external wakes due to non-linear processes. Additional simulations quantify wake uncertainty by modifying the added amount of turbulent kinetic energy from wind turbines, introducing power output variability of 3.8 %. Finally, we compare annual energy production to New England grid demand and find that the lease areas can supply 58.8 % to 61.2 % of annual load. We note that the results of this assessment are not intended to make nor are they suitable to make commercial judgments about specific wind projects.

17 WIND ENERGY↗

A scalable and autoclavable oxygen nanosensor platform for metabolic monitoring of Saccharomyces cerevisiae in a bioreactor and other in situ systems

Polymer-encapsulated dye nanoparticle sensors are a valuable approach to achieving in situ analyte measurements with luminescence; however, typical emulsion-based nanosensors are poorly suited for large-scale biological samples due to limitations of synthesis scalability and stability. Branched polyethylenimine (PEI) is a versatile polymer scaffold ideal for constructing nanoparticles with various covalently conjugated moieties due to their high density of reactive primary amines, high water solubility, and biological stability. In this work, we used branched polyethylenimine as a scaffold-based approach for making a stable and scalable ratiometric oxygen sensor. Pt (II) tetracarboxyporphine was used as an oxygen-sensing dye and coumarin 343 as a reference dye, all covalently linked to the PEI scaffold producing a product that could withstand sterilization procedures and easily be scaled. To minimize toxicity from the PEI scaffold, we conjugated it with 2000 MW PEG. The applicability of the sensors was demonstrated in a 200 mL Saccharomyces cerevisiae yeast culture, using orthogonal luminescent and electrochemical oxygen measurements to validate sensor response and measure the metabolic activity of the yeast in our culture. Further, this approach was able to match the sensitivity of our electrochemical measurements while improving upon drawbacks of other luminescent methods of oxygen detection, demonstrating effective monitoring for at least 20 h. Our scaffold-based approach is a modular and easily translatable technology that could be useful in various biotechnological applications.

59 BASIC BIOLOGICAL SCIENCES↗

Vibrations and Phase Stability in Mixed Valence Antimony Oxide

α-Sb 2 O 4 (cervantite) and β-Sb 2 O 4 (clinocervantite) are mixed valence compounds with equal proportions of Sb III and Sb V as represented in the formula Sb III Sb V O 4 . Their structure and properties can be difficult to calculate owing to the Sb III lone-pair electrons. Here, we present a study of the lattice dynamics and vibrational properties using a combination of inelastic neutron scattering, Mössbauer spectroscopy, nuclear inelastic scattering, and density functional theory (DFT) calculations. DFT calculations that account for lone-pair electrons match the experimental densities of phonon states. Mössbauer spectroscopy reveals the β phase to be significantly harder than the α phase. Calculations with O vacancies reveal the possibility for nonstoichiometric proportions of Sb III and Sb V in both phases. An open question is what drives the stability of the α phase over the β phase, as the latter shows pronounced kinetic stability and lower symmetry despite being in the high-temperature phase. Since the vibrational entropy difference is small, it is unlikely to stabilize the α phase. In conclusion, our results suggest that the α phase is more stable only because the material is not fully stoichiometric.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Heterobilayers of 2D materials as a platform for excitonic superfluidity

Excitonic condensate has been long-sought within bulk indirect-gap semiconductors, quantum wells, and 2D material layers, all tried as carrying media. Here, we propose intrinsically stable 2D semiconductor heterostructures with doubly-indirect overlapping bands as optimal platforms for excitonic condensation. After screening hundreds of 2D materials, we identify candidates where spontaneous excitonic condensation mediated by purely electronic interaction should occur, and hetero-pairs Sb 2 Te 2 Se/BiTeCl, Hf 2 N 2 I 2 /Zr 2 N 2 Cl 2 , and LiAlTe 2 /BiTeI emerge promising. Unlike monolayers, where excitonic condensation is hampered by Peierls instability, or other bilayers, where doping by applied voltage is required, rendering them essentially non-equilibrium systems, the chemically-specific heterostructures predicted here are lattice-matched, show no detrimental electronic instability, and display broken type-III gap, thus offering optimal carrier density without any gate voltages, in true-equilibrium. Predicted materials can be used to access different parts of electron-hole phase diagram, including BEC-BCS crossover, enabling tantalizing applications in superfluid transport, Josephson-like tunneling, and dissipationless charge counterflow.

36 MATERIALS SCIENCE↗

Fractal Nanostructured Solar Selective Surfaces for Next Gen Concentrating Solar Power (Final Report)

This project reports a novel coating with enhanced solar absorptance and reduced thermal emittance with high efficiency at elevated temperature for next-generation concentrated solar power (CSP) plants, with targeted operating temperatures around 750°C. Highly textured single and multimetallic oxide coatings were electrodeposited onto Inconel substrate by systematically varying the composition and process parameters. The optimized coating exhibited micro-to-nano structures designed to match the wavelengths in the visible region of the solar spectrum. These structures facilitate resonant absorption of solar radiation, significantly boosting solar absorption and accommodating thermal stress during high temperature exposure. A high solar absorptance exceeding 0.985 and a low thermal emittance below 0.5, yielding a thermal efficiency near 95%, was achieved for the optimized coatings without any anti-reflective overcoat, that remained robust after 750 h of isothermal exposure to 750°C in air. The coatings are also robust to severe mechanical and environmental stressors. The innovative approach presented in this study demonstrates the potential for tailoring air-stable solar absorber coatings to achieve high absorption, low emittance, and excellent high-temperature endurance, meeting the rigorous demands of next-generation CSP systems. A technoeconomic analysis reveals the economic advantage of the coatings for Gen3 CSP installations in different geographical zones globally.

14 SOLAR ENERGY↗

Discrepant wear behavior of carbon nanotubes (CNTs) and dispersant in four-ball unidirectional and ball-on-flat reciprocating sliding tests

Carbon nanotubes (CNTs), basically rolled graphene sheets, have been studied lately as oil additives in the literature. However, we observed discrepant impact of CNTs on wear protection from two common tribological tests, four-ball unidirectional sliding and high frequency reciprocating rig (HFRR) ball-on-flat reciprocating sliding. To gain a stable suspension and dispersion of the CNTs in the oil, the CNT surface was functionalized with a phenyl ligand and a dispersant, polyisobutylene succinimide (PIBSI), was added. In the four-ball test, PIBSI alone failed to protect the surface but the CNTs effectively reduced the wear loss. The observations in the HFRR test however were the opposite: the PIBSI alone provided strong wear reduction but the CNTs had no positive impact. Here, such a discrepancy was hypothetically attributed to the different wear protection mechanisms by the PIBSI and CNTs which responded distinctively under different testing conditions. Additional unidirectional and reciprocating sliding tests with matching Hertzian contact pressures were able to validate the hypothesis. Worn surface morphological examination and tribofilm chemical analysis further supported the proposed wear mechanisms. Fundamental understanding gained in this study provides insights into the potential benefits and limitations of using CNTs in lubrication.

36 MATERIALS SCIENCE↗

Early Research in Load-Following Management for HPC-Nuclear Integration

With the rising demand for high performance computing (HPC) and artificial intelligence (AI) systems, maintaining a stable and efficient power supply is increasingly critical. The HPC team at Idaho National Laboratory is spearheading efforts to seamlessly integrate HPC systems with nuclear reactors. This lightning talk explores one early strategy for managing power fluctuations using software-defined controls. To effectively harness nuclear reactors for power generation, control mechanisms are essential to address the slow load-following capabilities of reactors, which are typically around 5% per minute. While this rate is sufficient for many uses, large HPC systems can experience rapid power consumption changes by tens of megawatts when jobs start or stop running. A reactor could overproduce power and match the peak power rating for the HPC system, however when the system is not running a job or a job unexpectedly stops, the load-following of the system would be affected leading to power being wasted and the likelihood of power transient occurrences increases. Controlling the increase or decrease of power consumption on these systems at the same rate as the load-following of reactors is one piece of the puzzle to properly utilizing nuclear reactors as a power source for HPC systems.

97 - MATHEMATICS AND COMPUTING↗

Configuration and performance of the ATLAS b -jet triggers in Run 2

Several improvements to the ATLAS triggers used to identify jets containing b-hadrons (b-jets) were implemented for data-taking during Run 2 of the Large Hadron Collider from 2016 to 2018. These changes include reconfiguring the b-jet trigger software to improve primary-vertex finding and allow more stable running in conditions with high pile-up, and the implementation of the functionality needed to run sophisticated taggers used by the offline reconstruction in an online environment. These improvements yielded an order of magnitude better light-flavour jet rejection for the same b-jet identification efficiency compared to the performance in Run 1 (2011–2012). The efficiency to identify b-jets in the trigger, and the conditional efficiency for b-jets that satisfy offline b-tagging requirements to pass the trigger are also measured. Correction factors are derived to calibrate the b-tagging efficiency in simulation to match that observed in data. The associated systematic uncertainties are substantially smaller than in previous measurements. In addition, b-jet triggers were operated for the first time during heavy-ion data-taking, using dedicated triggers that were developed to identify semileptonic b-hadron decays by selecting events with geometrically overlapping muons and jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Operando study of HfO 2 atomic layer deposition on partially hydroxylated Si(111)

The introduction of atomic layer deposition (ALD), to the microelectronics industry has introduced a large number of new possible materials able to be deposited in layers with atomic thickness control. One such material is the high-κ oxide HfO 2 ; thermally stable and ultrathin HfO 2 films deposited by ALD are a significant contender to replace SiO 2 as the gate oxide in capacitor applications. We present a mechanistic study of the first deposition cycle of HfO 2 on the Si(111) surface using tetrakis(dimethylamido) hafnium (TDMAHf) and water as precursors using operando ambient pressure x-ray photoelectron spectroscopy. Here, we show that the hydroxylation of the clean Si(111) surface by residual water vapor, resulting in a 0.3 monolayer coverage of hydroxyls, leads to instantaneous full surface coverage of TDMAHf. The change in the atomic ratio of Hf to C/N found during the first deposition half-cycle, however, does not match the assumed immediate ligand loss through reaction with surface hydroxyls. One would expect an immediate loss of ligands, indicated by a Hf:N ratio of approximately 1:3 as TDMAHf deposits onto the surface; however, a Hf:N ratio of 1:3.6 is observed. The partial hydroxylation on the Si(111) surface leads to binding through the TDMAHf ligand N atoms resulting in both N and CH 3 being found remaining on the surface post water half-cycle. Although there is evidence of ligand exchange reactions occurring at Si–OH sites, it also seems that N binding can occur on bare Si, highlighting the complexity of the substrate/precursor reaction even when hydroxyls are present. Moreover, the initial low coverage of Si–OH/Si–H appears to severely limit the amount of Hf deposited, which we hypothesize is due to the specific geometry of the initial arrangement of Si–OH/Si–H on the rest- and adatoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Small Nuclear Reactors for Maritime Ports

Maritime ports are entering a period of sharply rising electricity demand as operations are electrified, shore power adoption grows, and energy-intensive industries expand near ports. This report evaluates the feasibility of small nuclear reactors at U.S. ports, which could offer stable baseload power and reduced dependence on regional grids. The report describes the current state of advanced reactor technologies and other factors important for future deployment such as safety and operations, siting requirements, regulatory environments and policy, and other co-benefit considerations. A structured evaluation across a diverse group of U.S. ports highlights the wide variation in feasibility. Fifteen ports were analyzed through port interviews and data collection to assess the port-specific conditions that most impact advanced reactor deployment. The analysis found that the most feasible ports for deployment have favorable geotechnical stability, supportive regulatory environments, and substantial energy loads in a grid-constrained environment. Additionally, an initial reactor size matching was done for the ports based on their reported energy consumption across different modes of operation. However, further analysis and detailed data will be required in the future to determine the optimal reactor-port matching. The economic viability to adopt this technology will be dictated by competitive cost of nuclear-generated electricity compared to other alternatives. Overall, small nuclear reactors present a promising but highly site-dependent pathway for ports seeking resilient, high-capacity energy solutions that support future energy demands. This report identifies key areas for future research and highlights ports that warrant further evaluation to assess the viability of small nuclear reactor implementation. By establishing these priorities, the analysis provides support for the development of informed strategies for potential advanced nuclear technology deployment. The inclusion of ports in this report does not imply their endorsement of nuclear energy generation, and the authors are grateful for the information, expertise, and perspectives they contributed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Leaf-level physiological strategies related to productivity and plasticity of Populus in the Southeastern United States

Introduction: Populus and its hybrids are attractive bioenergy crops and the southeastern United States has broad ability to supply bioenergy markets with woody biomass. Breeding and hybridization have led to superior eastern cottonwood (Populus deltoides W. Bartram ex Marshall) and hybrid poplars adapted to a wide variety of site types not suited for agricultural production. In order to maximize productivity and minimize inputs, genotypes need to efficiently use available site resources and tolerate environmental stresses. In addition, we need to determine plasticity of traits and their coordination across sites to select traits that will broadly characterize genotypes. Therefore, our study objectives were to determine (1) which leaf traits were correlated with growth, (2) if traits and genotypes exhibited significant plasticity across sites, and (3) how traits were coordinated within and across sites and Populus taxa. Methods: We measured trees at two sites in northeastern Mississippi, United States: one upland and one alluvial terrace site. Genotypes included eastern cottonwoods as well as F 1 crosses of eastern cottonwood and P. maximowiczii (Henry), P. nigra (L.) and P. trichocarpa (Torr. & Gray). Results: We found that sites differed in which leaf traits were correlated with productivity; with water use efficiency specifically being positively correlated with growth at an alluvial terrace site, but negatively correlated with growth at an upland site. Tree height growth, leaf isotope composition (δ 13 C and δ 15 N), as well as leaf mass per area (LMA) exhibited the least plasticity across sites, while physiological gas exchange parameters and leaf nitrogen concentration exhibited the highest plasticity. Broadly across taxa, leaf carbon isotope ratios were correlated with intrinsic water use efficiency, and stomatal conductance was positively correlated with photosynthetic nitrogen use efficiency across sites, while leaf nitrogen isotope ratios exhibited contrasting relationships with leaf nitrogen concentration. Discussion: Overall, these results allow us to refine selections of productive genotypes based on site conditions and site-specific relationships with physiological parameters to better match Populus taxa with sites and landowner objectives.

bioenergy feedstocks↗

Optimal PMU design based on sampling model and sensitivity analysis

The precise measurements of the synchrophasor and frequency from phasor measurement units (PMUs) are widely used in power grid applications. With the improvement of the technique, applications always require stable dynamic performance and higher accuracy for the synchrophasor and frequency measurements, which is challenging for PMU development. To evaluate the contribution of PMU hardware to measurement accuracy, this paper proposes a general-purpose sampling model to analyze the measurement error. In the proposed sampling model, a strict mathematical derivation is derived, where its error is purely determined by the parameters of the PMU hardware. The sensitivity analysis is carried out by three methods, including mathematical analysis, computer simulation, and variance-based sensitivity analysis. Through the sensitivity analysis, this paper establishes the systematic formulation and the inclusion of synchrophasor, frequency, and ROCOF. Experimental results based on the real-world testbench involving distribution-level PMUs match the mathematical analysis conclusion, which verifies the correctness of the general-purpose sampling model. Furthermore, a strategy for the optimal PMU design is proposed, which could guide PMU design in the future.

42 ENGINEERING↗