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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries

Solid-state sodium-ion batteries (SSNIBs) have emerged as a promising alternative to lithium-ion systems for grid-scale energy storage, owing to sodium's abundance and the improved safety of solid-state designs. Among various solid-state electrolytes (SSEs), halide-based Na + SSEs offer high electrochemical stability but are limited by low ionic conductivity and poor thermal stability. Herein, a novel class of sodium hafnium chalcohalide SSEs is reported with a dual-anion (S 2− /Cl − ) framework, with a high ionic conductivity of 4.5 × 10 −4 S cm −1 . The incorporation of sulfur enhances Na⁺ mobility by reducing the migration barrier through increased anion polarizability and expanded diffusion pathways. Additionally, S 2− contributes to stronger interatomic bonding, leading to higher cohesive energy density, improved thermal stability, and mechanical robustness. These SSEs exhibit minimal sulfur oxidation and excellent chemical/electrochemical interface stability with different cathode materials, such as O3-layered NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 , and Na 3 V 2 (PO 4 ) 3 cathodes. As a result, SSNIBs with P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 employing the sodium hafnium chalcohalide SSEs demonstrate outstanding cycling performance, achieving a capacity retention of 88.5% after 200 cycles at 0.1 C. This study establishes a new design strategy for high-performance SSEs, demonstrating that mixed-anion frameworks offer a viable route to overcome the intrinsic limitations of single-anion electrolytes in next-generation SSNIBs.

DFT calculation↗
DOE OSTI2023

Dissecting the structural heterogeneity of proteins by native mass spectrometry

Abstract A single gene yields many forms of proteins via combinations of posttranscriptional/posttranslational modifications. Proteins also fold into higher‐order structures and interact with other molecules. The combined molecular diversity leads to the heterogeneity of proteins that manifests as distinct phenotypes. Structural biology has generated vast amounts of data, effectively enabling accurate structural prediction by computational methods. However, structures are often obtained heterologously under homogeneous states in vitro. The lack of native heterogeneity under cellular context creates challenges in precisely connecting the structural data to phenotypes. Mass spectrometry (MS) based proteomics methods can profile proteome composition of complex biological samples. Most MS methods follow the “bottom‐up” approach, which denatures and digests proteins into short peptide fragments for ease of detection. Coupled with chemical biology approaches, higher‐order structures can be probed via incorporation of covalent labels on native proteins that are maintained at the peptide level. Alternatively, native MS follows the “top‐down” approach and directly analyzes intact proteins under nondenaturing conditions. Various tandem MS activation methods can dissect the intact proteins for in‐depth structural elucidation. Herein, we review recent native MS applications for characterizing heterogeneous samples, including proteins binding to mixtures of ligands, homo/hetero‐complexes with varying stoichiometry, intrinsically disordered proteins with dynamic conformations, glycoprotein complexes with mixed modification states, and active membrane protein complexes in near‐native membrane environments. We summarize the benefits, challenges, and ongoing developments in native MS, with the hope to demonstrate an emerging technology that complements other tools by filling the knowledge gaps in understanding the molecular heterogeneity of proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Halide segregation to boost all-solid-state lithium-chalcogen batteries

Mixing electroactive materials, solid-state electrolytes, and conductive carbon to fabricate composite electrodes is the most practiced but least understood process in all-solid-state batteries, which strongly dictates interfacial stability and charge transport. Here, we report on universal halide segregation at interfaces across various halogen-containing solid-state electrolytes and a family of high-energy chalcogen cathodes enabled by mechanochemical reaction during ultrahigh-speed mixing. Bulk and interface characterizations by multimodal synchrotron x-ray probes and cryo–transmission electron microscopy show that the in situ segregated lithium halide interfacial layers substantially boost effective ion transport and suppress the volume change of bulk chalcogen cathodes. Various all-solid-state lithium-chalcogen cells demonstrate utilization close to 100% and extraordinary cycling stability at commercial-level areal capacities.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine Learning–Augmented Laser-Induced Breakdown Spectroscopy for Spectral Discrimination of Iron Oxalates

Enhanced characterization and phase identification of post-PUREX Pu Oxalates (PuOXA) are pivotal for nonproliferation and pre-detonation nuclear forensics. Despite significant advances in the characterization of PuO 2 samples, little is known about the impact of both the chemical structure and oxidation states of PuOXA (i.e., Pu(III) and Pu(IV)) have on optical emission signatures. Here, we demonstrate the analytical capabilities of laser-induced breakdown spectroscopy (LIBS) applied to Fe(II) and Fe(III) oxalate samples as surrogates for PuOXA, highlighting the discriminating features in the LIBS emission spectra arising from differences in the oxidation states within mixed FeOXA samples. We report the enhancement of spectral feature selection using Principal Component Analysis (PCA), which enables the analytical superiority of machine learning algorithms such as Linear Discriminant Analysis (LDA), Quadratic Discriminant Analysis (QDA), Partial Least Squares Regression (PLSR), Support Vector Regression (SVR), and Random Forest Regression (RFR) over conventional univariate techniques for phase discrimination and chemometric analysis. Cluster analysis revealed how both matrix effects and laser ablation influence cluster separability by introducing spectral artifacts that misdirect the maximization of variance. PCA-selected emission lines were used in the regression models, demonstrating that both univariate and multivariate linear regression models (i.e., PLSR and SVR) can achieve acceptable performance, with machine learning models outperforming conventional calibration regressions. Furthermore, the application of non-linearly activated PCA-selected emission lines illustrates how simplifying the data while retaining captured variance enables the use of less complex and more computationally efficient models. Furthermore, this is particularly evident in the underperformance of RFR, which suffers from increased computational costs and overfitting owing to its high complexity.

Oxalates↗
DOE OSTI2025

High-Fidelity CFD Simulation of Mixed Convection and Forced Convection in a Pebble Bed Test Reactor Core

The Hermes low-power [35-MW(thermal)] reactor will be built and operated by Kairos Power LLC (KP) to demonstrate its fluoride salt-cooled high-temperature reactor (FHR) technology. In the KP FHR, the reactor core is composed of randomly packed pebbles with TRISO fuel particles inside with FLiBe flow upward through the core acting as a coolant. Previous numerical and experimental studies have been limited to either a small-size bed or to a lack of detailed measurements for heat transfer. Here, to address the lack of high-fidelity heat transfer data in a real-size FHR core, in this study, we simulated a pebble bed core with 34 374 pebbles randomly packed, similar to the Hermes reactor's size. The core radius was 14 times that of the pebble diameter, while the core height was 45 times. In this work, we were particularly interested in a mixed convection regime, where buoyancy is important. Therefore, we performed several large-eddy simulations at different Reynolds numbers (160 to 1000) with gravitational force included. The spectral element computational fluid dynamics code NekRS with graphics processing unit acceleration was used for this study. The low-Mach number approximation was applied to address property changes in the FLiBe and to account for buoyancy. A pure hexahedral mesh with 60 million elements was generated by the Voronoi cell method. At the polynomial order of 5, the total degrees of freedom was 7.5 billion. The developed case in this work is the first of its kind in terms of size and complexity. The local numerical data across the domain were obtained and compared with empirical correlations. After examining the data, we found the following conclusions. For pressure drop, the Reger correlation predicted less than a 5% error. On the other hand, for heat transfer, the Wakao correlation outperformed the others. Based on our findings, we recommend the use of the Wakao correlation for the Nusselt number calculation, and for pressure drop, the KTA (Kerntechnischer Ausschuss) correclation, among the available experimental correlations. In conclusion, the Reger direct numerical simulation-driven correlation for pressure drops should also be considered, given its best agreement with our calculations.

Mixed Convection↗
DOE OSTI2020

Optimization of harvest and logistics for multiple lignocellulosic biomass feedstocks in the northeastern United States

A mixed-integer linear programming model was developed to optimize the multiple biomass feedstock supply chains, including feedstock establishment, harvest, storage, transportation, and preprocessing. The model was applied for analyses of multiple biomass feedstocks at county level for 13 states in the northeastern United States. In the base case with a demand of 180,000 dry Mg/year of biomass, the delivered costs ranged from $\$67.90$ to $\$86.97$ per dry Mg with an average of $\$79.58$ /dry Mg. The biomass delivered costs by county were from $\$67.90$ to 150.81 per dry Mg across the northeastern U.S. Considered the entire study area, the delivered cost averaged $\$85.30$ /dry Mg for forest residues, $\$84.47$ /dry Mg for hybrid willow, $\$99.68$ for switchgrass and $\$97.87$ per dry Mg for Miscanthus. Seventy seven out of 387 counties could be able to deliver biomass at $84 per dry Mg or less a target set by US DOE by 2022. A sensitivity analysis was also conducted to evaluate the effects of feedstock availability, feedstock price, moisture content, procurement radius, and facility demand on the delivered cost. Lastly, our results showed that procurement radius, facility capacity, and forest residue availability were the most sensitive factors affecting the biomass delivered costs.

09 BIOMASS FUELS↗
DOE OSTI2023

Size‐Induced Ferroelectricity in Antiferroelectric Oxide Membranes

Abstract Despite extensive studies on size effects in ferroelectrics, how structures and properties evolve in antiferroelectrics with reduced dimensions still remains elusive. Given the enormous potential of utilizing antiferroelectrics for high‐energy‐density storage applications, understanding their size effects will provide key information for optimizing device performances at small scales. Here, the fundamental intrinsic size dependence of antiferroelectricity in lead‐free NaNbO 3 membranes is investigated. Via a wide range of experimental and theoretical approaches, an intriguing antiferroelectric‐to‐ferroelectric transition upon reducing membrane thickness is probed. This size effect leads to a ferroelectric single‐phase below 40 nm, as well as a mixed‐phase state with ferroelectric and antiferroelectric orders coexisting above this critical thickness. Furthermore, it is shown that the antiferroelectric and ferroelectric orders are electrically switchable. First‐principle calculations further reveal that the observed transition is driven by the structural distortion arising from the membrane surface. This work provides direct experimental evidence for intrinsic size‐driven scaling in antiferroelectrics and demonstrates enormous potential of utilizing size effects to drive emergent properties in environmentally benign lead‐free oxides with the membrane platform.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hierarchical Polyelemental Nanoparticles as Bifunctional Catalysts for Oxygen Evolution and Reduction Reactions

Efficient electrocatalysts are critical in various clean energy conversion and storage systems. Polyelemental nanomaterials are attractive as multi-functional catalysts due to their wide compositions and synergistic properties. However, controlled synthesis of polyelemental nanomaterials is difficult due to their complex composition. Herein, we present a one-step synthetic strategy to fabricate a hierarchical polyelemental nanomaterial, which contains ultrasmall precious metal nanoparticles (IrPt, ~5 nm) anchored on spinel-structure transition metal oxide nanoparticles. The polyelemental nanoparticles serve as excellent bifunctional catalysts for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). The mass catalytic activity of the polyelemental nanoparticles is 7-times higher than that of Pt in ORR and 28-times that of Ir in OER at the same overpotentials, demonstrating the high activity of the bifunctional electrocatalyst. We attribute this outstanding performance to the controlled multiple elemental composition, mixed chemical states, and large electroactive surface area. The hierarchical nanostructure and polyelemental design of these nanoparticles offers a general and powerful alternative material for catalysis, solar cells, and more.

25 ENERGY STORAGE↗
DOE OSTI2021

Competing magnetic interactions and emergent phase diagrams in double perovskite Y 2 Ni x Co 1–x MnO 6

We present a comparative study of double perovskites Y 2 Ni x Co 1–x MnO 6 for x = 1, 0.5, and 0. The polycrystalline samples of Y 2 Ni x Co 1–x MnO 6 with space group P2 1 /n were synthesized via sol-gel technique. X-ray photoelectron spectroscopy (XPS) confirms the presence of majority Ni 2+ /Mn 4+ in Y 2 NiMnO 6 (YNMO) and a mixed valence state Ni 2+/3+ /Co 2+/3+ /Mn 4+/3+ in co-doped Y 2 Ni 0.5 Co 0.5 MnO 6 (YNCMO). The temperature dependent magnetization results suggest homogeneous substitution of Ni ions with Co ions with minimal contribution of 3+ cationic magnetic interactions in YNCMO. The superexchange ferromagnetic (FM) interaction has a major contribution to the magnetism of YNMO. The strength of antiferromagnetic (AFM) coupling resulting from the antiphase boundaries in Y 2 Ni x Co 1–x MnO 6 increases with the increase in the Co concentration. The AC susceptibility (AC-χ) study further validates the presence of higher density of antiphase boundaries, which is reflected by the dynamics of domain walls in YNCMO. The isothermal magnetic entropy change (ΔS M ) as functions of temperature and magnetic field is exploited to assess the stabilization of different magnetic phases. Finally, the findings of ΔS M (T,µ 0 H) lead to the proposed new magnetic phase diagrams for Y 2 Ni x Co 1–x MnO 6 for x = 1 and 0.5, in comparison with the previously established phase diagram of Y 2 CoMnO 6 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Recent progress in electrochemical reduction of CO 2 by oxide-derived copper catalysts

Oxide-derived copper (Cu) catalysts often show significantly improved performance for carbon dioxide (CO 2 ) reduction reactions compared with metallic Cu. In this article, we summarize the recently reported methods for preparing oxide-derived Cu catalysts and discuss the current understanding of the reaction mechanisms, including the role of mixed oxidation states of copper, subsurface oxygen, local pH, and electrolyte. Finally, we share our thoughts about the current challenges for oxide-derived Cu catalysts and the potential solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of multi-regime reaction zones in a piloted inhomogeneous jet flame with local extinction

In this study, gradient free regime identification (GFRI) is applied to 1D Raman/Rayleigh/LIF measurements of temperature and major species from the intermediate velocity case of the Sydney piloted inhomogeneous jet flame series to better understand the structure of reaction zones and the downstream evolution of multi-regime characteristics. The GFRI approach allows local reaction zones to be detected and characterized as premixed, dominantly premixed, multi-regime, dominantly non-premixed, or non-premixed flame structures, based on flame markers (mixture fraction, chemical mode, and heat release rate) derived from the experimental data. The statistics of chemical mode zero-crossings, which mark premixed reaction zones, and the relative populations of flame structures are shown to be sensitive to the state of mixing in the near field of the flame and to the level of local extinction farther downstream. Multi-regime structures, where premixed and non-premixed reaction zones occur in close proximity and both contribute to overall heat release, account for nearly half the total population at streamwise locations within the first several jet diameters. There is a rapid transition within the near field whereby the relative population of non-premixed and dominantly non-premixed structures grows from 0.05 to nearly 0.5, and the population of premixed and dominantly premixed structures decreases correspondingly as fluid entering the reaction zone becomes progressively fuel-rich. Local extinction and re-ignition bring a resurgence in premixed-type structures, many of which occur at fuel-lean conditions. There are also modest populations of multi-regime structures, having chemical mode zero-crossings at lean conditions, which would not exist in a fully burning jet flame.

42 ENGINEERING↗
DOE OSTI2022

Tuning the Structural and Magnetic Properties in Mixed Cation Mn x Co 2– x P 2 S 6

The metal thiophosphates (MTP), M 2 P 2 S 6, are a versatile class of van der Waals materials, which are notable for the possibility of tuning their magnetic properties with the incorporation of different transition-metal cations. Further, they also offer opportunities to probe the independent and synergistic role of the magnetically active cation sublattice when coupled to P 2 Q 6 polyhedra. Herein, we report the structural, magnetic, and electronic properties of the series of MTPs, Mn x Co 2– x P 2 S 6 ( x = 0.25, 0.5, 1, 1.5, 1.75) synthesized by the P 2 S 5 flux method. In this work, structural and elemental analysis indicates a homogeneous stoichiometry in the Mn x Co 2– x P 2 S 6 compounds. We observe that a correlation is apparent between the intensities of specific Raman modes and Raman shifts with respect to the alloying ratio between Mn and Co. Magnetic susceptibility measurements indicate that the alloyed systems adopt an ordered antiferromagnetic (AFM) configuration with a dependence of the Néel temperature on the alloying ratio. A possible magnetic frustration behavior was observed for the composition MnCoP 2 S 6 due to magnetic moment compensation as the alloying ratio between Mn and Co approaches parity. Interestingly, mixed oxidation states of the metal cation species are also observed in Mn x Co 2– x P 2 S 6 along with a linear dependence of the work function on the alloying ratio of Mn and Co.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Continuous Evolution of Eu 2+ /Eu 3+ Mixed Valency Driven by Pressure and Temperature

Continuous mixed valency involving Eu 2+ and Eu 3+ in Eu 4 Bi 6 Se 13 can be induced under applied pressure or at reduced temperatures. The monoclinic structure of Eu 4 Bi 6 Se 13 , crystallizing in the P2 1 /m space group (No. 11), features linear chains of Eu atoms aligned along the b-axis. Magnetic susceptibility measurements, conducted both parallel and perpendicular to the b-axis and analyzed using Curie–Weiss theory, alongside high-pressure partial fluorescence yield (PFY) data from X-ray absorption spectroscopy (XAS), indicate the material’s propensity to adopt a mixed-valent state. Within this state, the trivalent Eu 3+ configuration becomes increasingly favored as the pressure rises or the temperature decreases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Chemical Imaging of Fine Mode Atmospheric Particles Collected from a Research Aircraft over Agricultural Fields

Vegetation and crops in agricultural areas are a significant source of both biogenic secondary organic aerosols and of directly emitted primary biological atmospheric particles (PBAPs) composed of plant fragments/debris, fungal spores, pollen, and bacteria among others. Seasonal crop harvesting significantly intensifies regional PBAP emissions and aerosolizes soil organic matter and dust particulates. In this paper, the atmospheric contributions and impact of PBAPs have been insufficiently investigated due to limited real-time observations and ambiguity in their detection by existing measurement techniques. We collected ambient particles on-board an instrumented Beechcraft BE76 Duchess research aircraft flying above actively harvested agriculture fields of corn and soybean crops. In this work, particle samples were analyzed using complementary chemical imaging techniques, including computer-controlled scanning electron microscopy coupled with elemental microanalysis to describe particle-type population and scanning transmission X-ray microscopy to provide quantitative metrics on particle internal heterogeneity. We show the particle-class contribution is consistent between corn and soybean harvesting across altitudes of 100–300 m AGL. The contribution of PBAPs in the size range of 0.15–1.25 μm is estimated to be 10–12% of ~39,000 analyzed particles. Determining viscosity with X-ray microanalysis has shown that the fine-mode organic particles collected are viscous/semisolid (10 2 –10 12 Pa s) while the majority of PBAP fragments are solid (>10 12 Pa s). The observation of submicrometer, solid carbonaceous fragments of biogenic origin has implications for the regional cloud condensation nuclei and ice nuclei budget. Therefore, seasonal harvesting of crops may play an important, yet unrecognized, role in regional cloud formation and climate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Paramagnetic Properties of Rare Earth Hydroxides, Oxalates, and Dibutyl Phosphates

Magnetic separations present a promising approach for the recovery of rare earth (RE) elements from mixtures, particularly when coupled with precipitation techniques that enhance process efficiency and selectivity. However, the magnetic properties of RE materials typically encountered in the separations industry are not well characterized. Here, we synthesized a series of RE materials, combining four REs – praseodymium (Pr), neodymium (Nd), terbium (Tb), and dysprosium (Dy) – with three precipitating agents – hydroxide, oxalate, and dibutyl phosphate. All materials showed typical paramagnetic behavior consistent with the Curie-Weiss law. At low temperatures, we observed weak antiferromagnetic correlations, which were more pronounced for the lighter RE ions (Pr, Nd). Particle morphology and crystallography analyses showed that the dibutyl phosphates were well-ordered metal-organic frameworks, the oxalates were crystals with mixed hydration states, and the hydroxides were mostly amorphous. Regardless of the degree of crystallinity, the effective magnetic moments aligned well with theoretical estimates based on Hund's rules and 4f electron configurations of the corresponding RE ions. For a given RE ion, the magnetophoretic response was thus determined by the size of the particles rather than specific metal-ligand coupling, with dibutyl phosphate promoting the formation of larger crystals that were the most strongly attracted to magnets.

Wang, Qingpu (ORCID:0000000156041571)↗
DOE OSTI2022

Development and Evaluation of E3SM‐MOSAIC: Spatial Distributions and Radiative Effects of Nitrate Aerosol

Abstract Nitrate aerosol plays an important role in affecting regional air quality as well as Earth's climate. However, it is not well represented or even neglected in many global climate models. In this study, we couple the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) module with the four‐mode version of the Modal Aerosol Module (MAM4) in DOE's Energy Exascale Earth System Model version 2 (E3SMv2) to simulate nitrate aerosol and its radiative effects. We find that nitrate aerosol simulated by E3SMv2‐MAM4‐MOSAIC is sensitive to the treatment of gaseous HNO 3 transfer to/from interstitial particles related to accommodation coefficients of HNO 3 ( ) on dust and non‐dust particles. We compare three different treatments of HNO 3 transfer: (a) a treatment (MTC_SLOW) that uses a low in the mass transfer coefficient (MTC) calculation; (b) a dust‐weighted MTC treatment (MTC_WGT) that uses a high on non‐dust particles; and (c) a dust‐weighted MTC treatment that also splits coarse mode aerosols into the coarse dust and sea salt sub‐modes in MOSAIC (MTC_SPLC). MTC_WGT and MTC_SPLC increase the global annual mean (2005–2014) nitrate burden from 0.096 (MTC_SLOW) to 0.237 and 0.185 Tg N, respectively, mostly in the coarse mode. MTC_WGT and MTC_SPLC also produce stronger nitrate direct radiative forcing (−0.048 and −0.051 W m −2 , respectively) and indirect forcing (−0.33 and −0.35 W m −2 , respectively) than MTC_SLOW (−0.021 and −0.24 W m −2 ). MTC_WGT and MTC_SPLC improve nitrate surface concentrations over remote oceans based on limited observations and vertical profiles of nitrate concentrations against aircraft measurements below 400 hPa.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Modulating coordinate site occupancy in high-entropy spinel electrocatalysts

High entropy spinel oxides provide a versatile platform for electrocatalysis because multiple metal cations can be incorporated into a single crystalline lattice, enabling tunable electronic structures. However, controlling how these cations distribute between tetrahedral and octahedral coordination sites remains a major challenge, limiting rational catalyst design. Here, we modulate cation coordination site occupancy between tetrahedral and octahedral sites in a Co–Fe–Cr–Mn–Ni framework by introducing a sixth cation (Zn, Ga, Mg, or Al) with distinct site preference energies. Using density functional theory, synchrotron X-ray absorption spectroscopy, and magnetic circular dichroism, we demonstrate that Zn preferentially occupies tetrahedral sites, driving increased octahedral occupancy of cobalt. This redistribution increases the population of octahedrally coordinated cobalt in mixed oxidation states, enhances electrical conductivity, and improves oxygen evolution reaction activity. Our findings establish coordination site occupancy as a critical design parameter, providing a strategic pathway for tailoring multicomponent spinel electrocatalysts with optimized performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗