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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Enhancement of disposal efficiency for deep geological repositories based on three design factors - Decay heat optimization, increased thermal limit of the buffer and double-layer concept

This study investigates the enhancement of disposal efficiency for deep geological repositories (DGRs) based on three design factors: decay heat optimization, increased thermal limit of the buffer, and double-layer concept using coupled thermo-hydro-mechanical (THM) numerical simulations. Decay heat optimization is achieved by iteratively emplacing spent nuclear fuels having the maximum and minimum decay heat in a canister. Disposal areas can be reduced by 20 % to 40 % compared to the current reference disposal system in Korea (KRS+) in accordance with the combinations of the three design factors, alleviating challenges in site selection for the DGR. This study additionally identifies an optimal layer spacing of 500 m for the double-layer concept in the viewpoint of the buffer temperature, where thermal interaction between the upper and lower layers nearly disappears. However, determining the ultimate disposal and layer spacing requires engineering judgement, considering not only the thermal performance of the DGR but also various factors such as cost and difficulties of the construction and rock mass stability. DGRs designed with an increased thermal limit of the buffer poses a greater probability of rock mass failure around disposal tunnels and deposition holes due to elevated thermal stresses. Densely arranged heat sources for the DGRs with enhanced disposal efficiency lead to larger temperature increase even at the far-field scale, raising a possibility of thermally driven fracture shear activation with associated hydraulic, mechanical, and seismic changes.

58 GEOSCIENCES↗
DOE OSTI2026

Selective depolymerization of polyolefin copolymer via high-entropy alloy catalyzed pyrolysis in a double-layered ultrafast heating reactor

Chemical recycling of polyolefin copolymers (PCPs) is essential for mitigating plastic pollution, yet achieving selective depolymerization into C 2 –C 3 monomers at high productivity remains challenging. Here, we introduce a double-layered ultrafast heating reactor (DUHR) that integrates Joule heating with a high-entropy alloy (HEA) catalyst composed of near-equimolar Co, Cu, Fe, Mn, and Ni. We achieve highly selective depolymerization of PCP into ethylene and propylene, yielding a 70% non-condensable fraction. Significant aromatic fractions form via radical-driven pathways—a behavior distinct from conventional externally heated pyrolyzers—highlighting DUHR's ability to generate reactive species and modulate reaction pathways. Furthermore, these findings demonstrate an effective strategy for chemical recycling of real-world plastic waste for polyolefin circularity and sustainable resource recovery.

Chemical recycling↗
DOE OSTI2024

Three-dimensional particle-in-cell simulations of laser-driven multiradiation sources based on double-layer targets

Double-layer targets (DLTs), made of a low-density foam on top of a solid substrate, can efficiently convert the energy of a high-intensity laser to provide sources of photons and protons. We investigate a 30-fs pulse with a peak intensity of I ~ 8.7×10 20 W/cm 2 and a peak power of ~120 TW interacting with a DLT using three-dimensional (3D) particle-in-cell simulations. We focus on providing quantitative results in full 3D geometry on the foam thickness dependence; on the competition between two photon-generating processes in DLTs, i.e., nonlinear inverse Compton scattering (NICS) and bremsstrahlung (BS); and on the acceleration of protons via enhanced target-normal sheath acceleration. Here, we discuss conversion efficiency, average energy, and angular distributions of such multiradiation sources. We find that NICS can prevail over BS if the DLT's substrate is thin enough (~µ⁢m) and that the optimal foam thickness that maximizes the conversion efficiency in NICS and BS photons and the proton cutoff energy, among those considered, is the same (15µ⁢m). These results show that DLTs constitute an excellent tool for developing relatively compact and optimized laser-driven multicomponent radiation sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Pressure-Induced Phase Transitions in Bilayer La 3 Ni 2 O 7

La 3 Ni 2 O 7 differs from expectations in part because at ambient pressure, it exists in two polymorphs: an unconventional crystal structure with alternating layers of single- and triple-layered nickel−oxygen octahedra (i.e., La 2 NiO 4 plus La 4 Ni 3 O 10 , with the so-called 1313 crystal structure) and a classical double-layer Ruddlesden−Popper phase (i.e., La 3 Ni 2 O 7 , with the so-called 2222 crystal structure, which dominates at high pressure). In this study, we report the pressure-dependent structural and electrical resistive properties of single crystals of the classical double-layered La 3 Ni 2 O 7 , grown at slightly elevated pressure using the floating-zone method. Structural characterization under pressures up to 15.4 GPa reveals a gradual transition from orthorhombic to tetragonal symmetry that is completed at 12−14 GPa. Additionally, we present pressure and field-dependent electrical resistance measurements up to 27.4 GPa, from which we construct a phase diagram. Although a resistive transition at 80 K is observed at high pressures, the resistive hallmarks of superconductivity are not.

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

Powder‐to‐Film Conversion of Nickel Single‐Atom Catalysts into Binder‐Free and Resistant Electrodes

Although a few binder-free and self-supported single-atom electrodes have been reported, achieving mechanically robust, defect-engineered, and reproducible films that preserve atomic dispersion under electrochemical operation remains challenging. This work addresses this limitation by presenting a versatile and generalizable strategy to transform powders into standalone, defect-engineered thin films hosting atomically dispersed Ni centers within conductive 2D frameworks. The physicochemical and electronic properties of these materials are thoroughly characterized using a comprehensive set of spectroscopic and microscopic techniques and confirmed the homogeneous dispersion and monoatomic nature of the Ni centers (0.94 wt.%) on the electrode films. Electrochemical testing via cyclic voltammetry and electrochemical impedance spectroscopy under a range of experimental conditions revealed that integration of Ni single atoms markedly enhanced performance and stability compared to carbon nanotube-only electrodes, maintaining integrity after 15 h of continuous operation. This improvement is accompanied by a notable reduction in charge transfer resistance (30.50 Ω) and an increase in double-layer capacitance (295.45 µF). Post-electrochemical analyses corroborated the structural integrity and robustness of the electrodes. Overall, this work bridges atomically precise catalysis and device-level electrochemistry, opening a route toward reproducible and scalable single-atom electrodes for sensing and energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electrochemical Modeling of PID Leakage Current of PV Modules: Steady-State Current, Transient Current, and RC-Equivalent Circuit

Potential-induced degradation (PID) remains a significant reliability concern for photovoltaic (PV) modules, arising when a voltage difference between the module frame and the solar cells drives unintended leakage current through the glass-encapsulant stack. Although PID ultimately manifests as PID-s, PID-p, or PID-c, the underlying behavior of the leakage current-its magnitude and time dependence-requires clearer electrochemical interpretation. Traditional explanations attribute the initial transient current to bulk capacitive elements of the glass, encapsulant, and antireflection coatings, and the steady-state current according to their effective ohmic resistance. More recent studies, however, indicate that electrochemical charge-transfer processes at the encapsulant-metallization interface can play a dominant role in defining the leakage-current path. This paper develops a unified electrochemical framework for modeling PID leakage current. First, an RC-equivalent circuit is formulated by combining conventional RC elements with a Randles-type interface to capture transient leakage current through double-layer capacitance and faradaic processes at ionic-electronic boundaries. Second, the steady-state current-voltage behavior is explained using a linearized Butler-Volmer relationship, showing that the measured ohmic response corresponds to the low-overpotential limit of charge-transfer kinetics. Analytical results demonstrate that, for typical module materials-3.2-mm soda-lime glass and 0.45-mm encapsulant-the dominant modulators to PID leakage current are the glass surface resistance (under dry-surface conditions), the glass bulk capacitance, and the encapsulant resistance (under wet-surface conditions), with soda lime glass surface and EVA/POE encapsulant resistances primarily governing steady-state current. The proposed electrochemical model is validated against measured leakage-current data, showing good agreement in both the magnitude and the time-dependent evolution of PID leakage current.

14 SOLAR ENERGY↗
DOE OSTI2024

Revealing the corrosion mechanism of an Al 0.1 CoCrFeNi high entropy alloy in high temperature carbon dioxide environment

The corrosion behavior of an Al 0.1 CoCrFeNi HEA in high temperature CO 2 at 850 °C for different exposure periods was investigated using different characterization methods. Further, weight gain increased with extended exposure periods, yet it remained lower than most conventional alloys. A double-layer oxide film consisting of Cr 2 O 3 and Al 2 O 3 formed after 100 and 500 h of exposure, while a single layer of Cr 2 O 3 developed after 1000 h of exposure. CoCrFeNi particles with an FCC structure were embedded in the oxide films irrespective of the exposure periods. Moreover, a transition zone containing numerous striped-like Al 2 O 3 oxides along the grain boundaries was developed underneath the oxide films.

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

New layered quaternary Zintl pnictide oxides Ba 2 Zn 2 Pn 2 O ( Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties

Three new heteroanionic oxypnictides, Ba 2 Zn 2 Sb 2 O, Ba 2 Zn 2 Bi 2 O, and the solid solution Ba 2 Zn 2 Sb 2−x Bi x O (x ≈ 1.1–1.6), have been synthesized and structurally characterized. They are isostructural with their Mn-bearing analog, adopting the Ba 2 Mn 2 Sb 2 O-type structure (space group P6 3 /mmc, No. 194), and feature a double-layered 2D $^{2}_{∞}$ [Zn 2 Pn 2 O] 2- substructure (Pn = Sb, Bi, Sb/Bi) composed of corner-sharing, distorted tetrahedral ZnPn 3 O units. Electronic structure calculations reveal a systematic progression from semiconducting Ba 2 Zn 2 Sb 2 O to metallic Ba 2 Zn 2 Bi 2 O as Bi content increases. These trends are corroborated by transport property measurements, with Ba 2 Zn 2 Sb 0.9(1) Bi 1.1 O exhibiting relatively low electrical resistivity, high Hall mobilities of ∼160 cm 2 /V·s, and large Seebeck coefficients from 69 to 132 μV K −1 over the 300–600 K temperature range. Comparison with structurally related Zintl pnictides, such as SrIn 2 As 2 and PrZn 3 As 3 phases, situates Ba 2 Zn 2 Pn 2 O (Pn = Sb, Bi) within a broader family of heteroanionic oxypnictide Zintl compounds, highlighting their structural flexibility and amenability to band engineering. Finally, electronic structure and bonding considerations point to tunable semiconducting behavior and underscore the relevance of these materials for thermoelectric and topological applications.

Band engineering↗
DOE OSTI2026

Quantitative Analysis of the Semiconductor–Electrolyte Interface Using Cyclic Voltammetry Measurements

Small changes in the chemical potential at a semiconductor interface can result in dramatic changes to the space-charge layer that underpins applications in the electronic and photovoltaic industries as well as in photoelectrochemical cells for fuel production. There has hence been great interest in techniques that directly probe the space-charge layer, yet many fail at the semiconductor–electrolyte interface due to the potential drop in the electric double-layer region of the electrolyte. This article demonstrates that photovoltages, obtained from straightforward cyclic voltammetry measurements, provide an experimental and quantitative approach for characterizing the semiconductor–electrolyte interface. Key parameters accessible through this approach include the flat-band potential ( E fb ), the fraction of the total potential that drops across the space-charge layer (γ sc ) and the electric double layer, as well as the surface recombination lifetime (τ s ). Here, we report photovoltage measurements for p -type Si(111) photoelectrodes in contact with electrolytes containing redox-active species with a range of known reduction potentials that exceed the 1.1 eV bandgap. In tetrabutylammonium [NBu 4 ] + electrolyte, the flat-band potential determined for hydrogen-terminated ( p -Si–H), methyl-terminated ( p -Si–CH 3 ), and chemically oxidized ( p -Si–cSiO x ) surfaces were −0.02, −0.31, and 0.30 V vs Fc +/0 , respectively, agreeing well with expected shifts arising from surface dipole modifications. The quantitative analysis also reveals that 67% of the applied bias drops across the space-charge layer for p -Si–H, 73% for p -Si–CH 3 , and only 44% for p -Si–cSiO x . The remaining potential drop is attributed to the interfacial surface layer, which consists of a molecular dipole or oxide overlayer, and the Helmholtz layer within the electrolyte. When the larger [NBu 4 ] + electrolyte was replaced with Li + , the flat-band position showed minimal changes, but the fraction of the potential drop across the space-charge layer increased significantly, consistent with the small cation altering the structure of the electric double layer.

electrolytes↗
DOE OSTI2025

A family of tubular pili from harmful algal bloom forming cyanobacterium Microcystis aeruginosa

Cyanobacteria are vital photosynthetic prokaryotes, but some form harmful algal blooms (cyanoHABs) that disrupt ecosystems and produce toxins. The mechanisms by which these blooms form have yet to be fully understood, particularly the role of extracellular components. Here, we present a 2.4 Å cryo-EM structure of a pilus, termed the cyanobacterial tubular (CT) pilus, found in the cyanoHAB-forming Microcystis aeruginosa. The pilin exhibits a unique protein fold, forming a tubular pilus structure with tight, double-layer anti-parallel β-sheet interactions. We show that CT pili are essential for buoyancy by facilitating the formation of micro-colonies, which increases drag force and prevents sinking. The CT pilus surface is heavily glycosylated with ten monosaccharide modifications per pilin. Furthermore, CT pili can enrich microcystin, potentially enhancing cellular resilience, and co-localize with iron-enriched extracellular matrix components. Thus, we propose that this pilus plays an important role in the proliferation of cyanoHABs. This just discovered pilus family appears to be widely distributed across several cyanobacterial orders. Our structural and functional characterization of CT pili provide insights into cyanobacterial cell morphology, physiology, and toxin interactions, and identify potential targets for disrupting bloom formation.

Cryoelectron microscopy↗
DOE OSTI2025

Localizing individual exciton on a quantum Hall antidot

Excitons are bond states of electron-hole pairs formed through Coulomb interaction. While excitonic phases have been widely studied in semiconductors and quantum Hall double-layers, prior works largely focus on bulk systems with large number of excitons, limiting their applications in quantum devices. Here, employing the approach of quantum Hall antidot with two spatially separated edge channels, we demonstrate a type of quantum Hall quasiparticle exciton which represents a quantum-coherent bound state of an electron and a hole situated on their corresponding edges coupled through intralayer tunneling and Coulomb interaction. This approach allows localization and electrical tuning of individual quantum Hall excitons. Quantum-coherent dynamics of exciton are observed in the gate-dependence of antidot conductance peaks near the electron-hole resonance, which signifies a quantum superposition of vacuum- and electron-hole pairing states. Modeling the electron-hole pair as a coupled two-level system, semi-quantitative understanding of experimental observations is achieved. This work opens avenues for creating quantum systems of multiple quantum Hall quasiparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Preparation of a membrane-sealed cell for studying catalyst nanoparticles in flowing gas with high vacuum x-ray photoelectron spectrometer

Here a sealing-style x-ray photoelectron spectroscopy study of the surface of a 1.0 wt. %Ni/TiO2 nanoparticle catalyst in a flowing mixture of CO and O2 at 1 bar was performed with a graphene membrane-sealed Si3N4 window-based miniature cell. We report the details on how a commercial Si3N4 window is modified before assembling a graphene membrane, how single-layer graphene membranes are transferred from their metal supports to the modified Si3N4 window, how a modified Si3N4 window covered with a double-layer graphene membrane is assembled onto a blank cell cap, how a nanoparticle catalyst is introduced to the cell cap and then the cell cap is installed onto a cell body to form a complete reaction cell, and how a complete cell is interfaced with a high vacuum chamber of an XPS system before an XPS study of 1.0 wt. %Ni/TiO2 catalyst surface in a flowing mixture for 0.2 bar CO and 0.8 bar O2 is performed. How the characterization of a catalyst using this type of graphene membrane-sealed Si3N4 window-based miniature cell is relevant to the finding of the actual surface chemistry of a catalyst during catalysis is discussed.

Instruments & Instrumentation↗
DOE OSTI2024

Optimizing protic ionic liquid electrolyte for pre-intercalated Ti 3 C 2 T x MXene supercapacitor electrodes

Electrical double-layer capacitors (EDLCs) are of increasing importance in energy storage from renewable sources. The properties of the electrode and electrolyte materials influence the energy and power densities of EDLCs. We examined the specific capacitance and ion dynamics of a protic ionic liquid confined in pre-intercalated Ti 3 C 2 T x MXene. Our electrochemical measurements demonstrated that the creation of a protic ionic liquid, 1-butyl-3-H-imidazolium bis(trifluoromethanesulfonyl)imide (BuIMH-NTf2), using a mixture of ionic liquid, 1-butyl imidazole (BuIM), and salt, bis(trifluoromethanesulfonyl)imide (HNTf2), in a ratio of 0.8:0.2 led to the optimal capacitance. Remarkably, quasi-elastic neutron scattering measurements revealed increased particle mobility at this composition, attributed to the more efficient accumulation of BuIMH + on the electrode surface. This deposit of additional ions results in fewer BuIM molecules away from the surface, enhancing their mobility due to reduced crowding. This composition-dependent electrochemical behavior will guide the formulation of more efficient protic ionic liquid systems, enabling faster ion transport in energy storage devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generation of attosecond gigawatt soft x-ray pulses through coherent Thomson backscattering

Collision between relativistic electron sheets and counterpropagating laser pulses is recognized as a promising way to produce intense attosecond x rays through coherent Thomson backscattering (TBS). In a double-layer scheme, the electrons in an ultrathin solid foil are first pushed out by an intense laser driver and then interact with the laser reflected off a second foil to form a high-density relativistic electron sheet with vanishing transverse momentum. However, the repulsion between these concentrated electrons can increase the thickness of the layer, reducing both its density and subsequently the coherent TBS. Here, we present a systematic study on the evolution of the flying electron layer and find that its resulting thickness is determined by the interplay between the intrinsic space-charge expansion and the velocity compression induced by the drive laser. How the laser driver, the target areal density, the reflector, and the collision laser intensity affect the properties of the produced x rays is explored. Multidimensional particle-in-cell simulations indicate that employing this scheme in the nonlinear regime has the potential to stably produce soft x rays with several gigawatt peak power in hundreds of terawatt ultrafast laser facilities. The pulse duration can be tuned to tens of attoseconds. Here, this compact and intense attosecond x-ray source may have broad applications in attosecond science.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Cleavable quaternary oxychlorides with high magnetic ordering temperatures

Quaternary oxychlorides derived from Ruddlesden–Popper 3d transition metal oxides offer a route to cleavable crystals with bulk antiferromagnetic ordering temperatures reaching at least 550 K. Here, we study the magnetic, optical, and mechanical behavior of Sr 2 FeO 3 Cl, Ca 2 FeO 3 Cl, Ca 3 Fe 2 O 5 Cl 2 , and Sr 3 Fe 2 O 5 Cl 2 . Through optical absorption measurements, we show that these antiferromagnetic semiconductors have optical band gaps of ≈2.1(1) eV. The magnetic ordering symmetries and temperatures were probed by neutron powder diffraction and Mössbauer spectroscopy on polycrystalline samples, demonstrating Néel temperatures (T N ) near room temperature in the single layer Sr 2 FeO 3 Cl (T N ≈ 311 K) and Ca 2 FeO 3 Cl (T N ≈ 360 K), and the double-layer compound Sr 3 Fe 2 O 5 Cl 2 has T N ≈ 545 K. The high-spin moments of Fe 3+ lie within the basal plane and the magnetic structures are compensated within each magnetic layer and characterized by magnetic propagation vectors k = ($\frac{1}{2}$ $\frac{1}{2}$ 0). Magnetization results demonstrate the quasi-2D nature of the magnetism, with a broad maximum in the susceptibility near 2T N for Sr 2 FeO 3 Cl. Scotch tape tests and mechanical exfoliation onto SiO 2 confirm the micaceous nature of these crystals with cleavage down to a single unit cell (two magnetic layers) achieved for Sr 3 Fe 2 O 5 Cl 2 . In conclusion, this paper highlights strong antiferromagnetic interactions, semiconducting band gaps, and cleavability of quaternary Fe-based oxychlorides and motivates future work on crystals and exfoliated flakes of these and related oxyhalide systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design of B2PF: A Large Aperture Nb-Ti Dipole Magnet for the Electron-Ion Collider

Here, we present the initial design of the matching dipole B2PF, a large aperture cosine-theta magnet for the Electron-Ion Collider (EIC). First we share an optimized 2D magnet cross-section based on a double-layer design with Nb-Ti Rutherford cable. This cross-section is optimized to meet the required field quality in the 120 mm coil aperture both at the nominal operating current and considering iron saturation effects during the ramp. Next, we share a first design of the 3D coil ends optimized for windability, field quality, and minimizing the conductor peak field. Based on the resulting peak field, we evaluate the short-sample margin of the design for an operating target of 6.3 T dipole field at 1.9 K. Finally, we share an initial mechanical design study which utilizes a key-and-bladder support structure capable of adjusting magnet preload.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Significantly enhanced near-field coupling via tip engineering

The ability to significantly enhance near-field coupling between light and matter at the nanoscale is crucial for advancing the fields of nanophotonics and nanopolariotonics. However, conventional probes face challenges in achieving optimal light–matter interaction. In this study, we propose a novel, to the best of our knowledge, simulation-based strategy that leverages tip engineering to dramatically amplify the scattering field through tailored double-layer geometries. By employing a core-shell structure with a thin shell layer optimized for specific dielectric permittivity and effective polarizability, we demonstrate a near-field enhancement of up to 10 times compared to conventional probes. Our findings highlight exciting new possibilities for optimizing near-field interactions through probe designs with customized resonances, paving the way for substantially improved nano-optical sensing, imaging, and detection.

Shiravi, H.↗
DOE OSTI2024

Potentiometric Studies on Ion-Transport Selectivity in Charged Gold Nanotubes

Under ideal conditions, nanotubes with a fixed negative tube-wall charge will reject anions and transport-only cations. Because many proposed nanofluidic devices are optimized in this ideally cation-permselective state, it is important to know the experimental conditions that produce ideal responses. A parameter called Ccrit, the highest salt concentration in a contacting solution that still produces ideal cation permselectivity, is of particular importance. Pioneering potentiometric studies on gold nanotubes were interpreted using an electrostatic model that states that Ccrit should occur when the Debye length in the contacting salt solution becomes equivalent to the tube radius. Since this “double-layer overlap model” (DLOM), treats all same-charge ions as identical point charges, it predicts that all same-charged cations should produce the same Ccrit. However, the effect of cation on Ccrit in gold nanotubes was never investigated. This knowledge gap has become important because recent studies with a polymeric cation-permselective nanopore membrane showed that DLOM failed for every cation studied. To resolve this issue, we conducted potentiometric studies on the effect of salt cation on Ccrit for a 10 nm diameter gold nanotube membrane. Ccrit for all cations studied were, within experimental error, the same and identical, with values predicted by DLOM. The reason DLOM prevailed for the gold nanotubes but failed for the polymeric nanopores stems from the chemical difference between the fixed negative charges of these two membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗