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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Self-Healing Lithium Dendrites through Spontaneous Passivating Layer Formation for Stable Solid-State Lithium–Metal Batteries

All-solid-state lithium–metal batteries have attracted significant attention, owing to their high energy density and superior safety. However, lithium–metal penetration through the solid electrolyte, leading to short-circuiting, remains a critical failure mode that demands comprehensive mitigation strategies. Most existing strategies are effective only prior to the initiation of lithium-dendrite formation and fail once dendrites begin to propagate through the electrolyte. In this study, we propose a self-healing mechanism in which the penetrated lithium reacts with a self-healing agent to form a passivating layer along the particle boundaries. Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) was incorporated into a Li 6 PS 5 Cl solid electrolyte as the self-healing agent to suppress lithium-dendrite propagation even after dendrite formation initiated under high current densities. The self-healing induced by LiTFSI was verified through comprehensive experimental analyses and was further demonstrated in a full-cell configuration. Moreover, LiTFSI incorporation plays an important role in increasing the critical current density by reducing the overall electronic conductivity of the solid electrolyte and facilitating the formation of a robust LiF-containing solid-electrolyte interphase.

25 ENERGY STORAGE↗
DOE OSTI2025

Directed Self-Assembly of the Organic Semiconductor C8-BTBT-C8 in Anodic Aluminum Oxide Nanopores

Controlling the self-assembly of organic semiconductors at the nanoscale is critical for advancing high-performance electronic and photonic devices, yet it remains challenging due to their intrinsic anisotropic crystallization and sensitivity to processing conditions. Here, in this study, we demonstrate that cylindrical nanoconfinement within anodic aluminum oxide membranes provides a versatile platform to precisely tune the molecular orientation and phase behavior of the prototypical organic semiconductor 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT-C8). Combining temperature-dependent high-resolution synchrotron X-ray scattering with optical birefringence measurements, we uncover that confinement geometries (pore diameters 25–180 nm) and surface chemistry govern the emergence of distinct smectic A textures, featuring molecular layers either parallel or perpendicular to the pore axis. The competition between axial and radial smectic layering is modulated by pore size, surface hydrophilicity, and thermal history, enabling reversible control over domain orientations and transitions between liquid crystalline and crystalline states. Notably, nanoconfinement stabilizes the smectic phase over an expanded temperature range compared to bulk, while inducing complex multidomain configurations owing to geometric constraints and anchoring conditions. Our results elucidate fundamental mechanisms by which anisotropic nanoscale confinement directs the self-organization of highly conjugated organic molecules, with implications for optimizing directional charge transport and anisotropic optical responses in organic–inorganic hybrid nanoarchitectures. This study establishes nanoconfinement as a powerful strategy to engineer morphology and functional properties in organic semiconducting materials with nanoscale precision.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental capabilities of the LMJ-PETAL facility

In this study, recent progress in the experimental capabilities of the LMJ-PETAL laser facility is reviewed. Updates on the indirect-drive D 2 implosion experiments and equation-of-state experiments using the LMJ laser are presented, including the commissioning of new plasma diagnostics. Several recent campaigns using the PETAL laser alone are also presented, namely the development of a platform using high-resolution and high-energy X-ray sources for radiography experiments, laser wakefield acceleration studies in the self-modulated regime, and neutron generation using a Target Normal Sheath Accelerated proton beam in a pitcher-catcher configuration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Real‐Time Observation of Slowed Charge Density Wave Dynamics in Thinned 1T‐TaS 2

Abstract Transient electrical pulsing is used to investigate the slowed charge density wave (CDW) kinetics of 1T‐TaS 2 . These measurements distinguish a fast response of the material, consistent with the onset of self‐heating, from much slower transients that occur on timescales orders of magnitude longer than this. The latter variations appear consistent with slow configurational changes in the CDW, which, due to the thin nature of the 1T‐TaS 2 , can be distinguished from the much faster dynamics of Joule heating. Experiments in which the cooling of the material is interrupted, demonstrate the possibility of “programming” it in different, strongly nonequilibrium, CDW phases. Collectively, the results point to the existence of a complex free‐energy space for the thinned material, whose multi‐valley structure and hidden metastable states govern the resulting thermal and field‐driven dynamics. Crucially, this work demonstrates that while the CDW dynamics in this material may have a thermal character, the timescales associated with these motions can be very different from those on which self‐heating occurs. This discovery will be important for efforts to implement active devices that utilize the CDW states of thinned 1T‐TaS 2 .

Yin, Shenchu↗
DOE OSTI2025

Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n − 1,n) simulations

We design a dynamically weighted state-averaged constrained complete active space self-consistent field (DW-SA-cCASSCF) algorithm to treat electrons or holes moving between n molecular fragments (where n can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider configurations that are mutually single excitations of each other, and we apply a generalized set of constraints to tailor the method for studying charge transfer problems. The constrained optimization problem is efficiently solved using a DIIS-SQP algorithm, thus maintaining computational efficiency. We demonstrate the method for a finite Su–Schrieffer–Heeger chain, successfully reproducing the expected exponential decay of diabatic couplings with distance. When combined with a gradient, the current extension immediately enables efficient nonadiabatic dynamics simulations of complex multi-state charge transfer processes.

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

Integration of Online Cross-Section Generation Capability with Depletion and Transient Solvers in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE)-based reactor multiphysics analysis application jointly developed by Argonne and Idaho National Laboratories under the DOENE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In FY25, an online crosssection generation capability based on the Self-Shielding Application Programming Interface (SSAPI) was demonstrated for TRISO-fueled reactor problems under steady-state conditions. This fiscal year, that capability was extended to support depletion and transient multiphysics calculations, enabling high-fidelity analyses that generate self-shielded cross sections on the fly from the actual evolving composition and temperature states rather than from pre-tabulated libraries. For depletion, a two-way coupling was established in which SSAPI computes compact-averaged self-shielded cross sections that the depletion solver then uses to advance the Bateman equations, with the updated compositions returned to SSAPI at each step; the depletion module was refactored to support both library-based and SSAPI-based cross sections, and additional logic was added to track daughter isotopes and to exclude minor isotopes for efficiency. For transient analysis, the SSAPI multigroup library was extended with the kinetics data required for time-dependent calculations, the Improved Quasi-Static (IQS) scheme was coupled with SSAPI, and several supporting capabilities were implemented, including a self-shielding treatment that lets control rods and drums move within a self-shielded model, which had previously been impossible and had ruled out rod- and drum-movement transients with on-the-fly cross sections altogether, a new mixing scheme for delayed-neutron precursor decay constants, a checkpoint-based restart workflow, and performance improvements such as pointwise cross-section interpolation and the bypassing of unnecessary Dancoff factor calculations. The implemented capabilities were verified against Serpent Monte Carlo solutions. For depletion, a prismatic pin-cell problem based on a Next Generation Nuclear Plant (NGNP) Very High Temperature Reactor benchmark showed excellent agreement, with eigenvalue differences within 200 pcm over the entire burnup range (up to 140 MWD/kgU) and fission-product and actinide inventories agreeing to within 0.8% and 2.5%, respectively; a heat-pipe microreactor assembly problem with a much higher fuel loading confirmed the same behavior and quantified the bias introduced when the multigroup equivalence effect is neglected. For transient analysis, a pin-cell problem with a step reactivity insertion and temperature feedback reproduced the analytically expected asymptotic power and showed close agreement between the direct and IQS solutions, and a two-dimensional microreactor core problem with control-drum rotation exercised the new moving-drum self-shielding treatment and demonstrated successful coupling of the online crosssection generation with both the direct and IQS transient methods. The capability was further exercised on a full-core pebble-bed problem, in which Griffin was coupled with the System Analysis Module (SAM) to simulate load-following operation of the gPBR with the Doppler feedback resolved at the TRISO fuel kernel temperature. These developments in Griffin provide a convenient, high-fidelity approach to cross-section generation for advanced thermal reactors with geometrically complex and highly heterogeneous configurations, including TRISO-fueled prismatic and pebble-bed systems, and support steady-state, depletion, and transient multiphysics calculations. They also enable self-shielded cross sections to be evaluated directly at the actual coupled state of the system, thereby establishing a foundation for high-fidelity, fully coupled multiphysics analysis of advanced reactors

Park, H.↗
DOE OSTI2026

Validating and Comparing Energy Estimation Methods at Water Resource Recovery Facilities

Water resource recovery facilities play a crucial role in the water-energy nexus, consuming a substantial amount of energy in the United States. Growing treatment volumes and more stringent water quality standards are expected to increase the amount of energy needed to treat wastewater, but accurately estimating energy consumption and potential remains challenging due to variability in scale, treatment methods, and effluent treatment standards. In this study, we used publicly available data to evaluate the accuracy of methods for estimating energy consumption and generation, then quantified uncertainty based on key factors like flow rate, treatment level, and geographic location. To validate methods, we estimated energy consumption and generation at the facility-level, then compared estimates to self-reported data from utilities in major U.S. cities. We found that process models of treatment trains under best practice configurations were accurate relative to other methods for estimating electricity use, total energy use, and electricity generation from biogas utilization, and less complex methods based on effluent treatment level and prime movers also performed well for estimating electricity consumption and generation, respectively. Applying the evaluated methods to a national inventory of treatment facilities, we estimate that annual energy consumption ranged from 56.3 x 10^3 to 82.5 x 10^3 TJ in 2012 and 83.6 x 10^3 to 127 x 10^3 TJ in 2042. Our results indicate that not all estimation methods are suited for every use case, so we recommend that researchers and practitioners select an estimation method based on data availability and desired computational intensity.

Hodson, Abigayle↗
DOE OSTI2024

Particle control via cryopumping and its impact on the edge plasma profiles of Alcator C-Mod

At the high n e proposed for high-field fusion reactors, it is uncertain whether ionization, as opposed to plasma transport, will be most influential in determining n e at the pedestal and separatrix. A database of Alcator C-Mod discharges is analyzed to evaluate the impact of source modification via cryopumping. The database contains similarly-shaped H-modes at fixed I P = 0.8 MA and B t = 5.4 T, spanning a large range in P net and ionization. Measurements from an edge Thomson scattering system are combined with those from a midplane-viewing Ly α camera to evaluate changes to n e and T e in response to changes in ionization rates, S ion ∙ $n^{sep}_e$ and $T^{ped}_e$ are found to be most sensitive to changes to $S^{sep}_{ion}$, as opposed to $n^{ped}_e$ and $T^{sep}_e$. Dimensionless quantities, namely α MHD and v*, are found to regulate attainable pedestal values. Select discharges at different values of P net and in different pumping configurations are analyzed further using SOLPS-ITER. It is determined that changes to plasma transport coefficients are required to self-consistently model both plasma and neutral edge dynamics. Pumping is found to modify the poloidal distribution of atomic neutral density, n 0 , along the separatrix, increasing n 0 at the active X-point. Opaqueness to neutrals from high n e in the divertor is found to play a role in mediating neutral penetration lengths and hence, the poloidal distribution of neutrals along the separatrix. Pumped discharges thus require a larger particle diffusion coefficient than that inferred purely from 1D experimental profiles at the outer midplane.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Structural properties of plastically deformed SrTiO 3 and KTaO 3

Dislocation engineering has the potential to open new avenues toward the exploration and modification of the properties of quantum materials. Strontium titanate (SrTi⁢O 3 , STO) and potassium tantalate (KTa⁢O 3 , KTO) are incipient ferroelectrics that show metallization and superconductivity at extremely low charge-carrier concentrations and have been the subject of resurgent interest. These materials also exhibit remarkable ambient-temperature ductility, and thus represent exceptional platforms for studies of the effects of deformation-induced dislocation structures on electronic properties. Recent work on plastically deformed STO revealed an enhancement of the superconducting transition temperature and the emergence of local ferroelectricity and magnetism near self-organized dislocation walls. Here, in this work, we present a comprehensive structural analysis of plastically deformed STO and KTO, employing specially designed strain cells, diffuse neutron and x-ray scattering, Raman scattering, and nuclear magnetic resonance (NMR). Diffuse scattering and NMR provide insight into the dislocation configurations and densities and their dependence on strain. As in the prior work on STO, Raman scattering reveals evidence for local ferroelectric order near dislocation walls in plastically deformed KTO. Our findings provide valuable information about the self-organized defect structures in both materials, and they position KTO as a second model system in which to explore the associated emergent physics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solid-state batteries enabled by ultra-high-frequency self-heating

Solid-state batteries (SSBs) are promising next-generation batteries due to their high energy density and enhanced thermal stability and safety. However, their sluggish kinetics and transport at room temperature result in high internal impedance and critically reduce the attainable discharge energy density. Taking advantage of their strong temperature-dependent ionic conductivity, here we introduce ultra-high-frequency (greater than 105 Hz) self-heating (UHFSH) of SSBs, which can rapidly warm up the batteries from room temperature to operating temperature (∼65°C) in less than a minute. As proof of concept, UHFSH experiments were conducted on symmetric solid-state cells with lithium aluminum germanium phosphate electrolyte in different configurations. Using an experimentally validated model, pack-level simulations predict fast heating (50 K/min) and minimized heating energy consumption (less than 4%). Without any modification of the materials or structure of the batteries, our non-intrusive self-heating strategy potentially enables SSBs to discharge more than 2-fold energy in 25°C ambient.

pulse heating↗
DOE OSTI2025

femto-PIXAR: a self-supervised neural network method for reconstructing femtosecond X-ray free electron laser pulses

X-ray Free Electron Lasers (X-FELs) operate in a wide range of lasing configurations for a broad variety of scientific applications at ultrafast time-scales such as structural biology, materials science, and atomic and molecular physics. Shot-by-shot characterization of the X-FEL pulses is crucial for analysis of many experiments as well as tuning the X-FEL performance. However, for the weak pulses found in advanced configurations, e.g. those needed for coherent, two-pulse studies of quantum materials, there is no current method for reliably resolving pulse profiles. Here we show that a physics-based U-net model can reconstruct the individual pulse power profiles for sub-picosecond pulse separation without the need for simulations. Using experimental data from weak X-FEL pulse pairs, we demonstrate we can learn the pulse characteristics on a shot-by-shot basis when conventional methods fail.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Amphiphilic Baskets for Supramolecular Nanoarchitectures at Interfaces: Inverted Monolayer Formation on Water

Interfacial chemistry of molecular baskets remains poorly understood despite their promise for supramolecular applications of detection and sequestration of toxic molecules including those of illicit drugs, organophosphorus compounds, and anticancer agents. We present a fundamental investigation of the interfacial behavior of three amphiphilic supramolecular baskets (ASB 4, 8, and 12), having increasingly longer yet linear alkyl chains at the top of their bowl-shaped cavity. The studies were completed at the air−water interface to elucidate surface activity, interfacial stability, self-assembly, and monolayer organization that drive inverted monolayer formation, in which the molecular arms orient toward the aqueous phase in a configuration opposite to that typically observed for lipids. Herein, surface pressure−area isotherms of ASB 4, 8, 12, deposited on a water surface, were performed in tandem with nonequilibrium relaxation experiments to quantify surface activity, thermodynamic stability, and monolayer compressibility of the baskets’ monolayer assembly. Brewster angle microscopy enabled direct visualization of morphological evolution, aggregation, and packing at the interface. We show that systematic extension of the hydrocarbon arms, from four to 12 methylene groups, progressively modifies intermolecular packing, drives distinct two-dimensional aggregation pathways, and increases number densities at the air−water interface. Atomistic molecular dynamics simulations corroborate many of these experimentally observed trends and provide mechanistic detail on the cooperative roles of basket topology and interfacial concentration in regulating the hydration structure and dynamics within the cavities generated by surface-adsorbing baskets, consistent with observed variations in surface activity and packing. Our results establish how the topology of these unique supramolecules and their concentration govern interfacial organization and offer a rational framework for designing amphiphiles with predictable behavior at soft interfaces.

Hydrocarbons↗
DOE OSTI2025

Scalar flux transport models for self-similar turbulent mixing

A common approach to closing turbulent species flux in multicomponent Reynolds-averaged Navier-Stokes models is to use the standard gradient diffusion approximation. While such an approach has been shown to work well when applied to many canonical turbulent mixing configurations, a gradient diffusion approach is fundamentally limited in its ability to capture complex phenomena such as countergradient transport. For this reason, complicated mixing applications may benefit by treating the turbulent diffusivity with a model transport equation in a manner analogous to second-moment momentum closure in Reynolds-stress transport models. Here, the present work explores the development and application of two different scalar flux transport (SFT) models. Self-similarity constraints are derived for these models, and they are evaluated against gradient-diffusion-based models in several one- and two-dimensional problems of turbulent mixing. It is found that the new SFT models out-perform gradient diffusion models in problems involving rapid acceleration reversal and in problems involving anisotropic transport of materials. In addition, it is found that even a hybrid-SFT approach, in which an SFT equation is utilized along with a gradient diffusion closure, provides some measure of improvement over models that transport the mass flux rather than the scalar flux.

Reynolds-averaged Navier Stokes↗
DOE OSTI2025

Mixed gain detector configurations for time-resolved X-ray solution scattering

X-ray detection at X-ray free-electron lasers is challenging in part due to the XFEL's extremely short and intense X-ray pulses. Experimental measurements are further complicated by the large fluctuations inherent to the self-amplified spontaneous emission process producing the X-rays. At the Linac Coherent Light Source the ePix10ka2M detector offers multiple gain modes, and auto-ranging between these, to increase the dynamic range while retaining low noise. For diffuse scattering techniques, such as time-resolved X-ray solution scattering, where the shape of the scattering pattern largely does not change between exposures, a fixed mix of different gain modes offers many of the same advantages as auto-ranging. We find that configuring individual ASICs in separate gain modes does not impact the intensity linearity of the gain response and has a limited effect on the effective dynamic range in regions with different gain mode settings while avoiding the complexities of auto-ranging. Small (<5%) non-linear gain contributions arise when pixels on the same ASIC are configured in different gain modes. We present a configuration scheme that is designed to select the optimal mixed gain configuration to minimize effects of saturation in the high-/medium-gain region, while maximizing the number of pixels with higher gain to improve the signal-to-noise ratio.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗
DOE OSTI2024

Global particle buildup simulations with gas puff scan: application to WEST discharge

This paper deals with the distribution of sources, transport, and exhaust of particles in a tokamak. Knowledge and understanding of all the physical phenomena involved in the global particle buildup are necessary to study and predict density regimes and subsequently to develop optimized scenarios for tokamak operation in order to control heat and particle exhaust. Neutral particles and their interactions with plasma are central in this perspective. This paper discusses the impact of varying the intensity of particle fueling in 2D transport simulations of a WEST discharge. Simulations are performed with an updated version of SOLEDGE-HDG that allows a more realistic transport of neutrals using a self-consistent diffusive model based on charge exchange and ionization processes. New code capabilities allow the entire WEST poloidal cross section to be simulated in a realistic configuration for both geometry and the range of control parameters. A gas puff scan illustrates the main features of the sheath-limited, high-recycling, and detached regimes, such as the buildup of the temperature gradient and the pressure drop in the scrape-off layer (SOL), the target temperature falling to 1 eV, and the ionization source moving away from the targets, as well as the particle flux rollover. A crude estimate of wall erosion is also provided, showing the respective role of each plasma wall component in each of these regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides

In two-dimensional transition metal dichalcogenides such as tungsten diselenide (WSe 2 ), single photon emission has been broadly attributed to exciton localization from atomic point defects, yet the precise microscopic origins are unclear. This work introduces an empirically grounded computational framework that explains the origins of facile single photon emission in WSe 2 . High-resolution microscopy identifies native defect geometries in monolayer WSe 2 lattices from which the model is built. Here, the qualitative effects of chalcogen type, defect geometry, and mechanical strain on the electronic structure are individually assessed using density functional theory, and a specific divacancy configuration emerges as the candidate for localized single-electron transitions that match observed spectral energies. Spectroscopy and photon correlation measurements further validate this model, establishing a self-consistent link between defect geometry, electronic structure, and quantum emission.

defect emission↗
DOE OSTI2025

Magnetic excitations in Nd 𝑛+1⁢ Ni 𝑛⁢ O 3⁢𝑛+1 Ruddlesden-Popper nickelates observed via resonant inelastic x-ray scattering

Magnetic interactions are thought to play a key role in the properties of many unconventional superconductors, including cuprates, iron pnictides, and square-planar nickelates. Superconductivity was also recently observed in the bilayer and trilayer Ruddlesden-Popper nickelates, the electronic structure of which is expected to differ from that of cuprates and square-planar nickelates. Here we study how electronic structure and magnetic interactions evolve with the number of layers, 𝑛, in thin film Ruddlesden-Popper nickelates Nd 𝑛+1 ⁢Ni 𝑛 ⁢O 3⁢𝑛+1 with 𝑛 = 1,3, and 5 using resonant inelastic x-ray scattering (RIXS). The RIXS spectra are consistent with a high-spin |3⁢𝑑 8 ⁢ $\underline{𝐿}$⟩ electronic configuration, resembling that of La 2−𝑥 ⁢Sr 𝑥 ⁢NiO 4 and the parent perovskite, NdNiO 3 . The magnetic excitations soften to lower energy in the structurally self-doped, higher-𝑛 films. In conclusion, our observations confirm that structural tuning is an effective route for altering electronic properties, such as magnetic superexchange, in this prominent family of materials.

36 MATERIALS SCIENCE↗