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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bismuthene Under Cover: Graphene Intercalation of a Large Gap Quantum Spin Hall Insulator

Abstract The quantum spin Hall insulator bismuthene, a two‐third monolayer of bismuth on SiC(0001), is distinguished by helical metallic edge states that are protected by a groundbreaking 800 meV topological gap, making it ideal for room temperature applications. This massive gap inversion arises from a unique synergy between flat honeycomb structure, strong spin orbit coupling, and an orbital filtering effect that is mediated by the substrate. However, the rapid oxidation of bismuthene in air has severely hindered the development of applications, so far confining experiments to ultra‐high vacuum conditions. Intercalating bismuthene between SiC and a protective sheet of graphene, this barrier is successfully overcome. As demonstrated by scanning tunneling microscopy and photoemission spectroscopy, graphene intercalation preserves the structural and topological integrity of bismuthene, while effectively shielding it from oxidation in air. Hereby, hydrogen is identified as the critical process gas that was missing in previous bismuth intercalation attempts. These findings facilitate ex‐situ experiments and pave the way for the development of bismuthene based devices, signaling a significant step forward in the development of next‐generation technologies.

Chemistry↗
DOE OSTI2026

Manufacturing Full-Scale High Gradient Copper Accelerators: Electron Beam Welding and Allied Processes

This DOE ARDAP-funded study examines the technical and business feasibility of manufacturing high-gradient normal conducting RF (NCRF) copper accelerating structures using electron beam welding (EBW) instead of conventional high-temperature brazing. The core motivation is material performance: brazing softens copper significantly, while hard copper alloys have demonstrated ~75% higher operational gradients in SLAC tests, making cold-joining techniques highly attractive. EBW, applied to split-cell (half or quadrant) structure designs, preserves copper hardness away from the weld joint and simplifies machining — but industrial process optimization remains immature and a substantial learning curve is expected. The business case was modeled for two scenarios: a greenfield EBW linac company (> $10M upfront costs, viable above ~30 units/year) and an EBW division added to an existing accelerator firm to reduce risk and upfront costs, at the expense of being less optimal structure for the higher volume production. The study concludes that without a significant increase in demand, private investment alone cannot sustain this capability, and recommends federal support through R&D grants, procurement incentives, and CAPEX cost-sharing to incubate domestic EBW-NCRF manufacturing — with the existing-company model.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Liquid-induced topological transformations of cellular microstructures

The fundamental topology of cellular structures—the location, number and connectivity of nodes and compartments—can profoundly affect their acoustic, electrical5, chemical, mechanical and optical properties, as well as heat, fluid and particle transport. Approaches that harness swelling, electromagnetic actuation and mechanical instabilities in cellular materials have enabled a variety of interesting wall deformations and compartment shape alterations, but the resulting structures generally preserve the defining connectivity features of the initial topology. Achieving topological transformation presents a distinct challenge for existing strategies: it requires complex reorganization, repacking, and coordinated bending, stretching and folding, particularly around each node, where elastic resistance is highest owing to connectivity. Here we introduce a two-tiered dynamic strategy that achieves systematic reversible transformations of the fundamental topology of cellular microstructures, which can be applied to a wide range of materials and geometries. Our approach requires only exposing the structure to a selected liquid that is able to first infiltrate and plasticize the material at the molecular scale, and then, upon evaporation, form a network of localized capillary forces at the architectural scale that ‘zip’ the edges of the softened lattice into a new topological structure, which subsequently restiffens and remains kinetically trapped. Reversibility is induced by applying a mixture of liquids that act separately at the molecular and architectural scales (thus offering modular temporal control over the softening–evaporation–stiffening sequence) to restore the original topology or provide access to intermediate modes. Guided by a generalized theoretical model that connects cellular geometries, material stiffness and capillary forces, we demonstrate programmed reversible topological transformations of various lattice geometries and responsive materials that undergo fast global or localized deformations. In conclusion, we then harness dynamic topologies to develop active surfaces with information encryption, selective particle trapping and bubble release, as well as tunable mechanical, chemical and acoustic properties.

42 ENGINEERING↗
DOE OSTI2021

A Method to Preserve Wetland Roots and Rhizospheres for Elemental Imaging

Roots extensively interact with their soil environment but visualizing such interactions between roots and the surrounding rhizosphere is challenging. The rhizosphere chemistry of wetland plants is particularly challenging to capture because of steep oxygen gradients from the roots to the bulk soil. Here a protocol is described that effectively preserves root structure and rhizosphere chemistry of wetland plants through slam-freezing and freeze drying. Slam-freezing, where the sample is frozen between copper blocks pre-cooled with liquid nitrogen, minimizes root damage and sample distortion that can occur with flash-freezing while still minimizing chemical speciation changes. While sample distortion is still possible, the ability to obtain multiple samples quickly and with minimal cost increases the potential to obtain satisfactory samples and optimizes imaging time. The data show that this method is successful in preserving reduced arsenic species in rice roots and rhizospheres associated with iron plaques. This method can be adopted for studies of plant-soil relationships in a wide variety of wetland environments that span concentration ranges from trace-element cycling to phytoremediation applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Time-discretization of a plasma-neutral MHD model with a semi-implicit leapfrog algorithm

The semi-implicit leapfrog time-discretization is a workhorse algorithm for initial-value MHD codes to bridge between vastly separated time scales. Inclusion of atomic interactions with neutrals breaks the functional structure of the MHD equations that exploited by the leapfrog. In this work, we address how to best integrate atomic physics into the semi-implicit leapfrog. Following the Crank-Nicolson method, one approach is to time-center the atomic interactions in the linear solver and use a Newton method to include the nonlinear contributions. Alternatively, another family of methods are based on operator-splitting the terms associated with the atomic interactions using a Strang-splitting technique. These methods naturally break equations into constituent ODE and PDE parts and preserve the structure exploited by the semi-implicit leapfrog. We study the accuracy and efficiency of these methods through a battery of 0D and 1D cases and show that a second-order-in-time Douglas-Rachford inspired coupling between the ODE and PDE advances is effective in reducing the time-discretization error to be comparable to that of Crank-Nicolson with Newton iteration of the nonlinear terms. Splitting ODE and PDE parts results in independent matrix solves for each field which reduces the computational cost considerably and provides parallelization over species relative to Crank-Nicolson.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Impact of storage and extraction methods on peat soil microbiomes

Recovered microbial community structure is known to be influenced by sample storage conditions and nucleic acid extraction methods, and the impact varies by sample type. Peat soils store a large portion of soil carbon and their microbiomes mediate climate feedbacks. Here, we tested three storage conditions and five extraction protocols on peat soils from three physicochemically distinct habitats in Stordalen Mire, Sweden, revealing significant methodological impacts on microbial (here, meaning bacteria and archaea) community structure. Initial preservation method impacted alpha but not beta diversity, with in-field storage in LifeGuard buffer yielding roughly two-thirds the richness of in-field flash-freezing or transport from the field on ice (all samples were stored at −80 °C after return from the field). Nucleic acid extraction method impacted both alpha and beta diversity; one method (the PowerSoil Total RNA Isolation kit with DNA Elution Accessory kit) diverged from the others (PowerMax Soil DNA Isolation kit-High Humic Acid Protocol, and three variations of a modifiedPowerMax Soil DNA/RNA isolation kit), capturing more diverse microbial taxa, with divergent community structures. Although habitat and sample depth still consistently dominated community variation, method-based biases in microbiome recovery for these climatologically-relevant soils are significant, and underscore the importance of methodological consistency for accurate inter-study comparisons, long-term monitoring, and consistent ecological interpretations.

Science & Technology - Other Topics↗
DOE OSTI2021

An explicitly solvable energy-conserving algorithm for pitch-angle scattering in magnetized plasmas

In this work, we develop an Explicitly Solvable Energy-Conserving (ESEC) algorithm for the Stochastic Differential Equation (SDE) describing the pitch-angle scattering process in magnetized plasmas. The Cayley transform is used to calculate both the deterministic gyromotion and stochastic scattering, affording the algorithm to be explicitly solvable and exactly energy conserving. An unusual property of the SDE for pitch-angle scattering is that its coefficients diverge at the zero velocity and do not satisfy the global Lipschitz condition. Consequently, when standard numerical methods, such as the Euler-Maruyama (EM), are applied, numerical convergence is difficult to establish. For the proposed ESEC algorithm, its energy-preserving property enables us to overcome this obstacle. We rigorously prove that the ESEC algorithm is order 1/2 strongly convergent. This result is confirmed by detailed numerical studies. For the case of pitch-angle scattering in a magnetized plasma with a constant magnetic field, the numerical solution is benchmarked against the analytical solution, and excellent agreements are found.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr 3 /FAPbBr 3 Core/Crown Nanoplatelets at the Nanometer Scale

Colloidal perovskite nanoplatelets (NPLs), despite their exceptional optoelectronic properties, face significant challenges due to their intrinsic instability and trap-assisted non-radiative recombination. Although many studies employing surface engineering, such as selecting ligands or coating to passivate defects, have demonstrated improved optoelectronic properties, these enhancements are typically inferred from bulk-ensemble measurements; the effects at the single-particle level remain elusive. Here, we conduct single-particle-level studies using scanning tunneling spectroscopy (STS) on a unique core–crown system, CsPbBr 3 @FAPbBr 3 NPLs, where the lateral surfaces of the CsPbBr 3 core are coated with an FAPbBr 3 crown. Experimental density-of-states (DOS) analysis reveals a 47% reduction in deep-trap states in core-crown NPLs compared to core-only NPLs, consistent with nearly two-fold enhancements in photoluminescence quantum yields. Progressive I–V sweep measurements demonstrate superior electrical stability in core-crown NPLs, preserving band structure with minimal degradation, while core-only NPLs exhibit rapid bandgap shrinkage and trap formation. Density functional theory (DFT) calculations indicate that FA incorporation distorts Pb octahedral lattice, widening the bandgap. This study elucidates how surface engineering modulates charge localization, passivates defects, and enhances stability at the single-particle level. Moreover, by uncovering bias-induced trap states in single unpassivated NPLs, this study establishes a precise, robust approach for characterizing emerging perovskite nanocrystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr 3 Perovskite Nanocrystals

The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and the deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr 3 NCs. The phosphine group of DBPP has a strong interaction with PbBr 2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds with the surface bromide of the formed CsPbBr 3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr 3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP with the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr 3 NCs via the efficient transfer of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO 2 reduction performance. Furthermore, our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Detection of the large-scale tidal field with galaxy multiplet alignment in the DESI Y1 spectroscopic survey

We explore correlations between the orientations of small galaxy groups, or ‘multiplets’, and the large-scale gravitational tidal field. Using data from the Dark Energy Spectroscopic Instrument (DESI) Y1 survey, we detect the intrinsic alignment (IA) of multiplets to the galaxy-traced matter field out to separations of $100\,h^{-1}$ Mpc. Unlike traditional IA measurements of individual galaxies, this estimator is not limited by imaging of galaxy shapes and allows for direct IA detection beyond redshift $z=1$. Multiplet alignment is a form of higher order clustering, for which the scale-dependence traces the underlying tidal field and amplitude is a result of small-scale ($\lt 1h^{-1}$ Mpc) dynamics. Within samples of bright galaxies, luminous red galaxies (LRG) and emission-line galaxies, we find similar scale-dependence regardless of intrinsic luminosity or colour. This is promising for measuring tidal alignment in galaxy samples that typically display no IA. DESI’s LRG mock galaxy catalogues created from the A BACUS S UMMIT N -body simulations produce a similar alignment signal, though with a 33 per cent lower amplitude at all scales. An analytic model using a non-linear power spectrum (NLA) only matches the signal down to 20 $h^{-1}$ Mpc. Our detection demonstrates that galaxy clustering in the non-linear regime of structure formation preserves an interpretable memory of the large-scale tidal field. Multiplet alignment complements traditional two-point measurements by retaining directional information imprinted by tidal forces, and contains additional line-of-sight information compared to weak lensing. This is a more effective estimator than the alignment of individual galaxies in dense, blue, or faint galaxy samples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

tLaSDI: Thermodynamics-informed latent space dynamics identification

Here we propose a latent space dynamics identification method, namely tLaSDI, that embeds the first and second principles of thermodynamics. The latent variables are learned through an autoencoder as a nonlinear dimension reduction model. The latent dynamics are constructed by a neural network-based model that precisely preserves certain structures for the thermodynamic laws through the GENERIC formalism. An abstract error estimate is established, which provides a new loss formulation involving the Jacobian computation of autoencoder. The autoencoder and the latent dynamics are simultaneously trained to minimize the new loss. Computational examples demonstrate the effectiveness of tLaSDI, which exhibits robust generalization ability, even in extrapolation. In addition, an intriguing correlation is empirically observed between a quantity from tLaSDI in the latent space and the behaviors of the full-state solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Sparse-grid discontinuous Galerkin methods for the Vlasov–Poisson–Lenard–Bernstein model

Sparse-grid methods have recently gained interest in reducing the computational cost of solving high-dimensional kinetic equations. In this paper, we construct adaptive and hybrid sparse-grid methods for the Vlasov–Poisson–Lenard–Bernstein (VPLB) model. This model has applications to plasma physics and is simulated in two reduced geometries: a 0x3v space homogeneous geometry and a 1x3v slab geometry. Here we use the discontinuous Galerkin (DG) method as a base discretization due to its high-order accuracy and ability to preserve important structural properties of partial differential equations. We utilize a multiwavelet basis expansion to determine the sparse-grid basis and the adaptive mesh criteria. We analyze the proposed sparse-grid methods on a suite of three test problems by computing the savings afforded by sparse-grids in comparison to standard solutions of the DG method. The results are obtained using the adaptive sparse-grid discretization library ASGarD.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Neural entropy-stable conservative flux form neural networks for learning hyperbolic conservation laws

We propose a neural entropy-stable conservative flux form neural network (NESCFN) for learning hyperbolic conservation laws and their associated entropy functions directly from solution trajectories, without requiring any predefined numerical discretization. While recent neural network architectures have successfully integrated classical numerical principles into learned models, most rely on prior knowledge of the governing equations or assume a fixed discretization. Our approach removes this dependency by embedding entropy-stable design principles into the learning process itself, enabling the discovery of physically consistent dynamics in a fully data-driven setting. By jointly learning both the flux function and a corresponding entropy, NESCFN promotes conservation and entropy dissipation, which is critical for long-term stability and fidelity in the system of hyperbolic conservation laws. Furthermore, numerical results demonstrate that the method achieves stability and conservation over extended time horizons and accurately captures shock propagation speeds, even without oracle access to future-time solution profiles in the training data.

Conservative flux form↗
DOE OSTI2025

Enhancing Dihydrogen Interaction of a Zirconium Metal–Organic Framework by Metal Doping

Advancing efficient hydrogen storage technologies is essential for enabling a sustainable energy future, especially in onboard applications. While hydrogen offers high gravimetric energy density and zero-emission combustion, its low volumetric energy density presents significant storage challenges. Metal-organic frameworks (MOFs), well known for their tunable porosity and high surface areas, have emerged as promising candidates for adsorption-based hydrogen storage. This study investigated a chemically robust zirconium-based MOF, MOF-808, as a representative platform for hydrogen storage enhancement through metal ion doping. Various divalent metal ions were introduced into MOF-808 via one-pot synthesis or post-synthetic modification (PSM) to evaluate their effects on metal doping efficiency, framework stability, and hydrogen adsorption performance. Our findings demonstrate that metal doping enhanced the hydrogen binding affinity of MOF-808 while preserving its structural integrity and excellent stability. A Mg-doped MOF, MOF-808@Mg 2:1, showed a 59% increase in hydrogen uptake, and a Cu-doped MOF, MOF-808-ZrCu, exhibited a 33% increase in isosteric heat of adsorption for H 2 compared to the pristine MOF-808 activated at the same temperature. This work highlights the potential of metal-functionalized stable MOFs for practical hydrogen storage applications. Furthermore, these materials are also being studied for their potential to enhance CO 2 adsorption.

Adsorption↗
DOE OSTI2026

Kinetic Monte Carlo Framework for Coupled Degradation and Dehydration of Anion Exchange Membranes

Kinetic Monte Carlo (kMC) simulations, augmented with temporal-acceleration schemes, can efficiently handle stiff reaction-transport networks when fast processes rapidly relax to quasi-equilibrium on a fixed lattice. However, in glassy anion-exchange membranes (AEM), rare and irreversible chemical degradation events continuously reshape the nanoscale morphology, and the associated hydration and transport degrees of freedom remain far from a well-defined local equilibrium. This combination of evolving state space and nonequilibrated fast dynamics lies outside the scope of existing kMC acceleration frameworks. Here, to address this challenge, we introduce an auxiliary-particle kinetic Monte Carlo (AP-kMC) scheme. In AP-kMC, short-lived mobile particles spawned at degradation sites execute hop, water-elimination, and decay moves, enforcing rapid local relaxation of the hydration structure while preserving the stochastic rules of kMC. Parameterized with molecular-dynamics morphologies and experimental solution degradation kinetics, AP-kMC reproduces the evolution of ion-exchange capacity, water uptake, and conductivity, and reveals a feedback loop in which poorly hydrated sites degrade first and each degradation event induces further local dehydration. The resulting thinning and fragmentation of water channels cause loss of hydrophilic percolation and abrupt conductivity collapse well before complete charge loss. AP-kMC thus reframes AEM durability as a coupled degradation–drying–percolation problem and provides a transferable strategy to simulate reactive, out-of-equilibrium polymer electrolytes where local solvation controls reactivity.

organic↗
DOE OSTI2026

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Extending Calendar Life of Si-Based Lithium-Ion Batteries by a Localized High Concentration Electrolyte

Silicon (Si) is one of the most promising anode materials for the next generation lithium-ion batteries (LIBs). Although significant progresses have been made on the cycle life of Si-based LIBs, their calendar-life is still far less than those required for electrical vehicle applications. Here, in this work, the fundamental mechanisms behind the limited calendar life of Si-LIBs have been investigated. It is found that the unstable interphase layers formed on electrodes during the formation/cycling of batteries using conventional electrolyte with fluoroethylene carbonate (FEC) additive are responsible for the rapid impedance-increase of Si-LIBs during storage at elevated temperature (55°C). By using an FEC-free localized high concentration electrolyte (lithium bis(fluorosulfonyl)imide:ethyl propionate:ethylene carbonate:1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (1:2.8:0.2:1 by mol.) with 1 wt.% lithium difluorophosphate), stable interphase layers formed on electrodes can effectively block the crosstalk between cathode and anode, minimize the impedance increase of Si||LiNi 0.6 Mn 0.2 Co 0.2 (NMC622) batteries during storage at elevated temperature (55°C), therefore largely improve their calendar life. Si||NMC622 batteries using this electrolyte also demonstrated a high-capacity retention of ~92.4% after 500 cycles at 45°C with well-preserved electrode structure. Hence, this novel electrolyte is a good candidate to extend the cycling life and calendar life of Si-LIBs.

25 ENERGY STORAGE↗
DOE OSTI2021

DNA origami single crystals with Wulff shapes

DNA origami technology has proven to be an excellent tool for precisely manipulating molecules and colloidal elements in a three-dimensional manner. However, fabrication of single crystals with well-defined facets from highly programmable, complex DNA origami units is a great challenge. Here, we report the successful fabrication of DNA origami single crystals with Wulff shapes and high yield. By regulating the symmetries and binding modes of the DNA origami building blocks, the crystalline shapes can be designed and well-controlled. The single crystals are then used to induce precise growth of an ultrathin layer of silica on the edges, resulting in mechanically reinforced silica-DNA hybrid structures that preserve the details of the single crystals without distortion. The silica-infused microcrystals can be directly observed in the dry state, which allows meticulous analysis of the crystal facets and tomographic 3D reconstruction of the single crystals by high-resolution electron microscopy.

59 BASIC BIOLOGICAL SCIENCES↗