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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tailoring copper current collector roughness and crystallographic orientation to improve lithium plating

Secondary lithium metal batteries are of great interest due to a high theoretical energy density, but rechargeability is limited by the formation of lithium dendrites that lead to internal short circuits and catastrophic cell failure. Mitigating dendrites through uniform current distribution at the current collector is a promising solution to enabling long cycle life of lithium metal electrodes. Here, the impact of copper crystal orientation and roughness on electrochemically deposited lithium morphology is studied. For 50 cycles, the capacity retention from greatest to least followed polycrystalline copper 95 ± 1 % (MC-PC) ≥ 94.55 ± 0.01 % Cu (110) > 93.0 ± 0.4 % Cu(111) > 75.8 ± 0.1 % Cu(100). Cu(100) performed the worst in all cases with shorts occurring frequently before reaching 50 cycles. Cryo-scanning electron microscopy images showed that after 50 cycles, MC-PC Cu had the best lithium morphology, but at early cycles, Cu(111) formed the densest lithium layer. MC-PC Cu had the most uniform lithium nucleation which may have been caused by increased roughness relative to the single crystal samples. When polycrystalline Cu (F-PC) roughness was systematically controlled, the cumulative Coulombic efficiency increased from about 0.3–0.5 with increasing roughness from an Ra of about 10–40 nm. Lastly, plating rates were studied. Slower rates of 0.25 mA/cm 2 exhibited denser lithium morphology in all cases as compared to 0.5 and 1.0 mA/cm 2 , but the relative porosity of Li deposited on the different current collectors depended on the rate applied.

Copper↗
DOE OSTI2024

Effect of Solvent Composition on Non-DLVO Forces and Oriented Attachment of Zinc Oxide Nanoparticles

Oriented attachment (OA) occurs when nanoparticles in solution align their crystallographic axes prior to colliding and subsequently fuse into single crystals. Traditional colloidal theories such as DLVO provide a framework for evaluating OA but fail to capture key particle interactions due to the atomistic details of both the crystal structure and the interfacial solution structure. Using zinc oxide as a model system, we investigated the effect of the solvent on short-ranged and long-ranged particle interactions and the resulting OA mechanism. In situ TEM imaging showed that ZnO nanocrystals in toluene undergo long-range attraction comparable to 1kT at separations of 10 nm and 3kT near particle contact. These observations were rationalized by considering non-DLVO interactions, namely dipole-dipole forces and torques between the polar ZnO nanocrystals. Langevin dynamics simulations showed stronger interactions in toluene compared to methanol solvents, consistent with the experimental results. Concurrently, we performed atomic force microscopy measurements using ZnO-coated probes for the short-ranged interaction. Our data provided valuable insights into another type of non-DLVO interaction, namely the repulsive solvation force. Specifically, the solvation force was stronger in water compared to ethanol and methanol, due to the stronger hydrogen bonding and denser packing of water molecules at the interface. In conclusion, our results highlight the importance of non-DLVO forces in a general framework for understanding and predicting particle aggregation and attachment.

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

Synthesis and Self-Assembly of Monodisperse Graphene Nanoribbons: Access to Submicron Architectures with Long-Range Order and Uniform Orientation

Fabricating organic semiconducting materials into large-scale well-organized architectures is critical for building high performance molecular electronics. While graphene nanoribbons (GNRs) hold enormous promise for various device applications, their assembly into a well-structured monolayer or multilayer architecture poses a substantial challenge. Here we report the preparation of length-defined monodisperse GNRs via the integrated iterative binomial synthesis (IIBS) strategy and their self-assembly into submicron-architectures with long-range order, uniform orientation as well as regular layers. Further, the use of short alkyl side chains benefits forming stable multi-layers through interlocking structures. By changing the length and backbone shapes of these monodisperse GNRs, various three-dimensional assemblies including multilayer stripes, monolayer stripes, and nanowires, can be achieved, leading to different photophysical properties and band gaps. The discovery of these intriguing self-assembly behaviors of length-defined GNRs is expected to open the door for various future applications.

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

Process‐Oriented Calibration of a Turbulence Scheme in the DOE's Global Storm‐Resolving Model Using Machine Learning

A process‐oriented calibration framework is developed for the Simplified Higher‐Order Closure (SHOC) turbulence scheme in DOE's Simple Cloud Resolving E3SM Atmospheric Model (SCREAM). This framework leverages machine learning surrogates and observational constraints to efficiently calibrate SHOC adjustable parameters across two convective regimes: clear‐sky dry convective boundary layer and fair‐weather shallow cumulus clouds from ARM observations. We use perturbed‐parameter ensembles of a doubly periodic version of SCREAM to train surrogates and apply Markov Chain Monte Carlo sampling guided by cost functions based on benchmarking large‐eddy simulations and observations to identify optimized parameter sets that perform well in both regimes. The calibrated SHOC parameters substantially improve boundary‐layer turbulence and cloud boundaries, and modeled cloud fraction and radiative effects align better with observations than the default. These results demonstrate that combining multiple process‐specific convective regimes with machine‐learning surrogates can reduce parametric uncertainties and yield a model more faithful to cloud–turbulence interactions.

58 GEOSCIENCES↗
DOE OSTI2026

Background-Oriented Schlieren Velocimetry of Helium Coolant Flow in Additively Manufactured Channels

High-pressure helium gas cooling is an attractive solution for thermal management of the fusion blanket first wall, as this coolant is chemically and neutronically inert and separable from hydrogenic species. However, due to the low thermal mass of helium, geometric optimization of these channels is required to provide sufficient cooling at manageable flow rates and pumping burdens. Increasingly, analysis and optimization of these coolant channels rely on computational fluid dynamics (CFD) simulations, and these require relevant experimental data for turbulence model validation. Toward this end, a high-pressure helium gas flow visualization system has been employed to image the flow of helium in flow channels with one-sided heating, mimicking the blanket first wall environment. Flow of helium at 4 MPa pressure and flow rates up to 68 g/s (Reynolds number 57 000) is supplied to rectangular channel test sections, with uniform heating applied to the bottom wall of the channel at heat fluxes varied between roughly 50 and 130 kW/m2. A high-speed camera is used to image index of refraction (IOR) gradients in the fluid via background-oriented schlieren (BOS), and temperature and pressure instrumentation are used to characterize thermal-hydraulic performance of each channel. Cross correlation of time-resolved BOS images is then used to calculate time-averaged 2-D helium velocity fields. Flow in additively manufactured (AM) channels is examined in this manner, including both featureless channels and those containing baffling as a heat transfer enhancement. The flow distribution seen in the featureless case differs significantly from that seen in prior simulations, whereas the flow in the baffled case shows the predicted behavior of flow forced along the heated wall. This augmented flow distribution is seen to increase the heat transfer coefficient in the baffled test section. Here, strategies are discussed for ongoing and future validation of these simulations, with the aim of model deployment for blanket cooling design and optimization.

Additive manufacturing↗
DOE OSTI2024

A high fidelity and user-friendly equation-oriented optimization model for carbon capture using a novel water-lean solvent

Research Triangle Institute (RTI) International and SLB have developed a novel water-lean solvent technology for carbon capture, demonstrating low specific reboiler duty (SRD) values at capture rates exceeding 90%. At the Technology Centre Mongstad (TCM) pilot plant, the technology achieved an SRD of 2.55 GJ/t-CO2 at 95% capture, utilizing an intercooler and a 5°C temperature approach in the lean/rich solvent cross exchanger. To meet varying carbon capture targets for Front End Engineering and Design (FEED) studies and to enable real-time optimization and advanced process control, an efficient optimization model is required. This model needs to minimize energy demand for a given capture rate and determine optimal operating parameters in response to fluctuating flue gas conditions. While an existing Aspen Plus simulation model, developed by RTI and SLB, accurately matches TCM plant data, its sequential modular (SM) strategy is too slow for real-time applications due to recycle streams and tight heat integration inherent in solvent-based carbon capture processes. Although an equation-oriented (EO) modeling strategy is more suitable for optimizing these processes, its adoption has been limited by several factors: feature limitations in Aspen Plus EO mode (e.g., lack of balance block support), a less user-friendly interface for variable identification and loop solving, complex troubleshooting of convergence issues, and the necessity for accurate initial values.

carbon capture↗
DOE OSTI2025

Atomistic Mechanisms of the Crystallographic Orientation‐Dependent Cu 1.8 S Conductive Channel Formation in Cu 2 S‐Based Memristors

Achieving multiple types of resistive switching in a single material with controlled ionic motion is a key challenge in neuromorphic computing, traditionally addressed by combining materials with distinct switching behaviors. Here, Cu 2-x S is identified as a promising candidate to overcome this limitation due to its hierarchical phase transitions. Using in situ biasing experiments, reversible and non-reversible phase transitions (and resistive switching) are demonstrated in γ-Cu 2 S by controlling the compliance current. The formation of parallel high-digenite Cu 1.8 S channels, orientated along the γ-Cu 2 S [201] crystallographic direction, drives the nonvolatile resistive switching. These channels emerge via an intermediate δ-Cu 2 S phase and are stabilized at room temperature by residual strains, alongside β-Cu 2 S phase. In conclusion, the work clarifies the complex, electrically triggered phase transformations in γ-Cu 2 S, and highlights the potential of Cu 2-x S as a versatile material for neuromorphic computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Scan‐Path‐ and Initial‐State‐Dependent Superdomain Switching in (111)‐Oriented PZT

Polarization switching in ferroelectric materials arises from the collective evolution of complex domain hierarchies, yet deterministic control over these processes remains challenging. Here, we investigate scan-path- and initial-state-dependent switching in epitaxial (111)-oriented PbZr 0.2 Ti 0.8 O 3 thin films using automated AFM-based writing combined with quantitative 3D piezoresponse force microscopy. We show that the scan trajectory acts as an experimentally accessible control parameter for superdomain formation. Box-in-box raster scans reproducibly stabilize ordered stripe superdomains with a reduced subset of symmetry-allowed variants, whereas spiral trajectories generate frustrated mixed-variant states with a broader distribution of final microstructures. Automated pulsing experiments further show that the local superdomain configuration at the nucleation site strongly influences the final written morphology. Phase-field modeling qualitatively reproduces the contrast between representative initial-state geometries and supports the role of compatibility constraints among competing ferroelastic pathways. These findings establish scan-path and initial-state engineering as practical handles to program ferroic order in hierarchical ferroelectric domain structures.

Vasudevan, Rama K. [Oak Ridge National Laboratory ↗
DOE OSTI2025

Orientation reversal and the Chern-Simons natural boundary

We show that the fundamental property of preservation of relations, underlying resurgent analysis, provides a new perspective on crossing a natural boundary, an important general problem in theoretical and mathematical physics. This reveals a deeper rigidity aspect of resurgence in a quantum field theory path integral. The physical context here is the non-perturbative completion of complex Chern-Simons theory that associates to a 3-manifold a collection of q-series invariants labeled by Spinc structures, for which crossing the natural boundary corresponds to orientation reversal of the 3-manifold. Our new resurgent perspective leads to a practical numerical algorithm that generates q-series which are dual to unary q-series composed of false theta functions. Until recently, these duals were only known in a limited number of cases, essentially based on Ramanujan’s mock theta functions, and the common belief was that the duals might not even exist in the general case. Resurgence analysis identifies as primary objects Mordell integrals: up to changes of variables, they are Laplace transforms of resurgent functions. Their unique Borel summed transseries decomposition on either side of the Stokes line is simply the unique decomposition into real and imaginary parts. In turn, the latter are combinations of unary q-series in terms of q and its modular counterpart $\overset{\sim }{q}$ , and are resurgent by construction. The Mordell integral is analytic across the natural boundary of the q and $\overset{\sim }{q}$ series, and uniqueness of a similar decomposition which preserves algebraic relations on the other side of the boundary defines the unique boundary crossing of the q series. We demonstrate that this continuation can be efficiently implemented numerically. In the cases where unique mock modular identities are known, they are found by this numerical procedure, but the procedure can go well beyond the known list of identities. A particularly interesting feature of the resurgent approach is that it reveals new aspects, and is very different from other known approaches based on indefinite theta series, Appell-Lerch sums, and representation theory of logarithmic vertex operator algebras.

Chern-Simons theories↗
DOE OSTI2026

Microfibril orientation and compositional heterogeneity in fiber and vessel cell walls of poplar xylem studied by AFM-IR and SFG spectroscopy

Understanding the structural organization of cellulose microfibrils (CMFs) within individual plant cell walls is essential for connecting cell wall architecture to its mechanical and physiological functions. However, due to the complex hierarchical structure and nanoscale heterogeneity of cell walls, it remains technically challenging to resolve detailed compositional and orientational information at subcellular levels of individual cell walls. This study investigates the internal 3D structure, chemical composition, and sublayer organization of fiber and vessel cell walls in the xylem tissue of a two-year-old field-grown hybrid poplar tree (Populus alba × P. glandulosa) using photothermal atomic force microscopy coupled with infrared spectroscopy (AFM-IR) and sum frequency generation (SFG) hyperspectral microscopy. AFM-IR provided nanoscale chemical imaging, revealing localized compositional heterogeneity, including variations between adjacent cell walls and transitional layers beyond the traditional S1, S2, and S3 sublayers. SFG microscopy revealed that CMFs in fiber walls are highly aligned along the stem axis, consistent with their role in mechanical support, while vessel cell walls exhibited slightly tilted CMFs, reflecting their function in hydraulic transport. Together, these results offer new insights into cell-type-specific CMF organization and compositional gradients in hybrid poplar xylem. These findings highlight the structural and chemical complexity of secondary cell walls in woody plants and demonstrate the value of AFM-IR and SFG spectroscopy in elucidating plant cell wall architecture.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Butterfly valve performance factors using the multiphysics object oriented simulation environment

Butterfly valves are typically used in nuclear reactors to control incompressible fluid flow with high inlet velocities. Performance factors for butterfly valves include the pressure drop across the valve and the loss coefficient from which hydrodynamic torque and flow coefficients can be computed. This work explores a computational fluid dynamics approach for butterfly valve performance factors using the open-source Multiphysics Object Oriented Simulation Environment (MOOSE) framework. While MOOSE is often used in the nuclear energy modeling and simulation community for simulations ranging from fuel characterization to heat pipe simulation, this work employs the MOOSE open-source Navier–Stokes solver capability for simulating butterfly valve performance factors and compares those to experimentally measured results from the Advanced Test Reactor at Idaho National Laboratory at Reynolds numbers in the order of 10 6 for the partially opened configuration. The MOOSE framework results are compared against experimentally measured butterfly valve performance factors across five valve opening angles using meshes with order 10 4 – 10 5 elements. This validation serves to enable MOOSE-based multiphysics simulations incorporating the open-source Navier–Stokes module.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Comparative Evaluation of Control-Oriented Heavy Duty Vehicle Air Drag Coefficient Models

Heavy-duty vehicles (HDVs) are a significant source of fuel consumption and greenhouse gas emissions, prompting solutions such as HDV platooning to mitigate these negative impacts through air drag reduction. The intervehicle distance in an HDV platoon needs to be carefully selected, such that the platoon-level energy efficiency and safety considerations can be well balanced. Underlying this problem lies in accurately modeling the relationship between HDV air drag coefficient and intervehicle distance. Through comprehensive evaluation and comparison, we analyze five control-oriented HDV air drag coefficient models, including the polynomial model, rational polynomial model, rational model, semi-quadratic model, and ridge model. Leveraging Scipy Curve-Fit toolbox and our previously compiled air drag coefficient datasets, we optimally identify the parameters inside each model. The calibrated models are then thoroughly evaluated via five complementary metrics. The comparison results reveal that the semi-quadratic model has the highest overall performance, while the widely adopted rational model only exhibits suboptimal performance.

Best, Micah↗
DOE OSTI2025

Localized orientation gradients in additively manufactured stainless steel 316H structures

The high solidification rates during additive manufacturing cause highly localized thermal and strain gradients. The effect of these gradients on the evolution of local orientation misorientations within a grain is not well understood. In this study, stainless steel 316H parts were fabricated via laser powder bed fusion using three different energy densities: 43, 71, and 135 J/mm 3 . Electron backscatter diffraction showed that the maximum misorientations of the grains can be up to 25° along the build direction. Misorientation gradients (RM g ) within grains are process-dependent and can change from 0.036°/μm to 0.015°/μm with increased volumetric energy densities. In conclusion, the characterized misorientation gradients are an indication of the level of dislocations and, to an extent, the plastic deformation resulting from the rapid solidification during laser powder bed fusion.

316H↗
DOE OSTI2024

Orientation Sensitive SEIRA Sensors Based on Single-Walled Carbon Nanotube Near Fields

Molecular vibrations that bear information about intrinsic properties of chemical compounds are challenging to detect at submonolayer densities. Surface-enhanced infrared absorption (SEIRA) spectroscopy has been proven to be a viable approach to enhance and detect weak vibration signals. Here, in this study, we report a SEIRA sensor based on mid-infrared surface plasmon resonances supported by single-walled carbon nanotubes (SWCNTs). Due to the 1D nature of SWCNTs, their plasmon modes are highly polarized with the electromagnetic fields spatially confined to nanometer scales. Leveraging these characteristics of SWCNTs, we observe a polarization selective coupling between their surface plasmons and vibrational modes of chemical bonds introduced onto their surfaces. A maximum modulation of similar to 15% to the plasmon resonance peak is obtained for a submonolayer chemical group coverage. These findings suggest that SWCNTs may potentially serve as a highly sensitive SEIRA platform for revealing intricate information about molecular compositions and bond orientations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Vertically Self-Oriented, Ultrafast 1D ZnO:Li Nanorods as Scintillators for Thermal Neutron Detection

Detection of special nuclear materials (SNMs) is of vital importance in the prevention of nuclear terrorism and to secure states’ national security. Neutron detection is a particularly useful tool to identify SNM, and neutron-sensitive scintillators have many promising properties, such as ease of use, good time resolution, and high detection efficiency. In this work, we develop highly stable, self-oriented, ultrafast 1D ZnO:Li (and codoped with Al, Ga, and In) nanorods (NRs) as thermal neutron-sensitive scintillators. Lithium-6 has high thermal neutron cross section for the (n, α) reaction in ZnO:Li scintillators which have a vertical nano array design greatly increasing the effective surface area and scintillation efficiency. Cost-effective low-temperature (95 °C) hydrothermal growth is used to obtain highly crystalline ZnO:Li nano scintillators by combining nuclear range data and electron transport mechanisms. Among the studies using low-temperature hydrothermal synthesis and a relatively low annealing temperature (≈350 °C) along with optimized NRs (length ≈ 5–8 μm, mean diameter ≈ 700 nm) for thermal neutron detection, this study reports the shortest scintillation decay time (≈ 470 ps) so far to the best of our knowledge. In conclusion, this nano array scintillator combines the advantages of a low-cost growth technique with environmentally friendly and widely available materials.

Ions↗
DOE OSTI2024

Tailoring-Orientated Deposition of Li 2 S for Extreme Fast-Charging Lithium–Sulfur Batteries

Precipitation/dissolution of insulating Li 2 S has long been recognized as the rate-determining step in lithium-sulfur (Li-S) batteries, which dramatically undermines sulfur utilization at elevated charging rates. Herein, we present an orientated Li 2 S deposition strategy to achieve extreme fast charging (XFC, ≤15 min) through synergistic control of porosity, electronic conductivity, and anchoring sites of electrode substrate. Via magnesiothermic reduction of a zeolitic imidazolate framework, a nitrogen-doped and hierarchical porous carbon with highly graphitic phase was developed. This design effectively reduces interfacial resistance and ensures efficient sequestration of polysulfides during deposition, leading to (110)-preferred growth of Li 2 S nanocrystalline between (002)-dominated graphitic layers. Our approach directs an alternative Li 2 S deposition pathway to the commonly reported lateral growth and 3D thickening growth mode, ameliorating the electrode passivation. Therefore, a Li-S cell capable of charging/discharging at 5C (12 min) while maintaining excellent cycling stability (82% capacity retention) for 1000 cycles is demonstrated. In conclusion, even under high S loading (8.3 mg cm -2 ) and low electrolyte/sulfur ratio (3.8 mL mg -1 ), the sulfur cathode still delivers a high areal capacity of >7 mAh cm -2 for 80 cycles.

25 ENERGY STORAGE↗
DOE OSTI2025

Orientation-Driven Chirality Funnels in Chiral Low-Dimensional Lead-Halide Perovskite Heterostructures

Chiral hybrid metal-halide perovskites show low-symmetry crystal structures, large Rashba splitting, spin-filtering, and strong chiroptical activity. Circular dichroism and circularly polarized photoluminescence have been investigated in chiral perovskites with increasingly distorted chiral structures. Here, we report the fabrication of chiral (R/S)-EBAPbI3 (EBA = α-ethylbenzylamine) single crystals, which possess highly distorted octahedral structures with a high angle variance value of ∼68 degree2. Using control in the fabrication conditions, we transfer chiral single crystals to thin films and achieve different crystal orientation preferences that induce tunable chiroptical properties to their heterostructures with PbI2 nanodomains, which we characterize with in situ X-ray diffraction and grazing-incidence wide-angle X-ray scattering measurements. Using transient chiroptical spectroscopies, we resolve photoexcited charge carrier dynamics and chirality transfer processes in such heterostructures down to cryogenic temperatures. We observe rapid carrier transfer along the in-plane (002) facets in chiral perovskite phases to PbI2 nanostructures within the initial few picoseconds, while carrier transfer along the out-of-plane (002) facets occurs at a slower rate. This fast transfer process leads to high photoluminescence intensities and large degrees of circular polarization in the emission from PbI2 nanodomains at cryogenic temperatures. Our findings report a multidimensional chiral-achiral heterostructure which takes advantage of controllable chirality transfer and offers new routes for future spintronic and chiroptical applications.

Liu, Shangpu↗
DOE OSTI2024

Enhancing sorption kinetics by oriented and single crystalline array-structured ZSM-5 film on monoliths

Abstract To enhance the reaction kinetics without sacrificing activity in porous materials, one potential solution is to utilize the anisotropic distribution of pores and channels besides enriching active centers at the reactive surfaces. Herein, by designing a unique distribution of oriented pores and single crystalline array structures in the presence of abundant acid sites as demonstrated in the ZSM-5 nanorod arrays grown on monoliths, both enhanced dynamics and improved capacity are exhibited simultaneously in propene capture at low temperature within a short duration. Meanwhile, the ZSM-5 array also helps mitigate the long-chain HCs and coking formation due to the enhanced diffusion of reactants in and reaction products out of the array structures. Further integrating the ZSM-5 array with Co 3 O 4 nanoarray enables comprehensive propene removal throughout a wider temperature range. The array structured film design could offer energy-efficient solutions to overcome both sorption and reaction kinetic restrictions in various solid porous materials for various energy and chemical transformation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗