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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Epitaxial Design of Complex Nickelates as Electrocatalysts for the Oxygen Evolution Reaction

Abstract The oxygen evolution reaction (OER) is a crucial process in electrochemical water splitting, a promising technology to renewably yield hydrogen gas from water. Designing and developing earth‐abundant, efficient, and stable OER electrocatalysts to replace the most widely used but scarce RuO 2 and IrO 2 are thus of critical interest. Recently, ABO 3 ‐structured perovskite oxides, especially rare‐earth nickelates, are extensively studied for their potential use as OER electrocatalysts. In particular, the epitaxial synthesis of complex oxide thin films allows flexible and precise control over the materials so that their structure–stability–property relationships can be established. Using nickelate thin films as model systems, this review illustrates how epitaxial design allows researchers to test different hypotheses and proposed descriptors, as well as formulate new design principles. Following a brief introduction to the background of OER mechanisms, proposed activity descriptors, and synthesis methods, various epitaxial design strategies are surveyed including strain tuning, composition control, surface termination/orientation selection, defect engineering, and interface design. These have led to precise control over the atomic structures and electronic properties of nickelates which in turn determine their electrochemical performance. Finally, the remaining challenges and perspectives toward a deeper understanding and use of complex oxides as OER catalysts are discussed.

Choi, Min‐Ju↗
DOE OSTI2021

Towards high-precision parton distributions from lattice QCD via distillation

We apply the Distillation spatial smearing program to the extraction of the unpolarized isovector valence PDF of the nucleon. The improved volume sampling and control of excited-states afforded by distillation leads to a dramatically improved determination of the requisite Ioffe-time Pseudo-distribution (pITD). The impact of higher-twist effects is subsequently explored by extending the Wilson line length present in our non-local operators to one half the spatial extent of the lattice ensemble considered. The valence PDF is extracted by analyzing both the matched Ioffe-time Distribution (ITD), as well as a direct matching of the pITD to the PDF. Through development of a novel prescription to obtain the PDF from the pITD, we establish a concerning deviation of the pITD from the expected DGLAP evolution of the pseudo-PDF. The presence of DGLAP evolution is observed once more following introduction of a discretization term into the PDF extractions. Observance and correction of this discrepancy further highlights the utility of distillation in such structure studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

In-situ qualification and physics-based process design for aerosol jet printing via spatially correlated light scattering measurements

Aerosol jet printing is a contactless, digital, and additive technique broadly used for manufacturing flexible, hybrid, and conformal electronics. However, batch-to-batch variability has hindered widespread industry adoption and scaling to production volumes. Recently, light scattering measurements have emerged as a tool to measure aerosol volume fraction – a key parameter determining deposition rate – and have proven an effective feedback source for closed loop control on timescales ranging from minutes to hours. Here, the efficacy of light scattering measurements as a tool for in-situ qualification over shorter time durations is explored. To be the linear relationship between light scattering measurements and deposition rate was validated at 500 ms time intervals, allowing deposition rate to be mapped to positional coordinates and providing a new data stream to drive quality control assessments. Because light scattering measurements are indicative of a physical process parameter, they were substituted into equations for resistance and sheet resistance, resulting in predictions nominally within 10% of measured values for sets of printed devices. Finally, to highlight a more active utility, light scattering measurements were employed in a print repair framework, successfully repairing prints with randomly induced defects to within 5% of the measured resistance of a control set.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Analysis of precooling optimization for residential buildings

To reduce peak demand and/or energy cost for residential buildings, optimal precooling strategies are becoming important as an alternative to rule-based precooling strategies that are intuitive but may not be optimal. Since precooling optimization is heavily dependent on a variety of factors such as the home thermal properties, HVAC system, weather, thermal comfort criteria, and utility rate structure, the individual and collective impact of these factors on precooling performance needs to be analyzed. In addition, since the indoor air temperature is affected by heat transfer to and from the interior wall surface, performance analysis in view of the interior wall surface temperature is also essential. Therefore, in this paper, an optimal precooling strategy that accounts for the aforementioned factors and utilizes a second-order thermal network model, is proposed. With this strategy, the HVAC on/off control signal that minimizes 24-hour energy cost while maintaining thermal comfort, is determined. Through extensive simulations, it is found that the proposed optimal precooling strategy is able to adapt to changing conditions and that having a sufficiently low interior wall surface temperature during precooling is critical for avoiding expensive on-peak operation. Here, the reason for the latter is that such a temperature indicates that enough “cooling energy” has been stored. It is also found that weather has the most dominant impact on the precooling performance, followed by home thermal condition, with the rated cooling capacity and utility rate structure having the least impact.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

The influence of chemical short-range order on the nanoindentation properties of high-entropy alloys prepared via laser powder bed fusion

Chemical short-range order (CSRO) plays an instrumental role in determining the mechanical properties of high-entropy alloys (HEAs). Current methods for controlling CSRO mainly focus on cast HEAs, which can not solve the problem of grain coarsening caused by homogenization treatments. Laser Powder Bed Fusion (LPBF), which has extremely high cooling rates, can suppress compositional segregation, refine grain structures, and achieve low CSRO. This offers a promising avenue for quantitatively controlling CSRO without the need for homogenization treatments. In this study, we investigate the CSRO of HEAs fabricated via LPBF and elucidate their influence on nanoindentation behavior. The results show that, at the low cooling rate, the average size of CSRO is 0.66 nm and they occupy 2.8% of the cross-sectional area, while at high cooling rate, the corresponding values are 0.92 nm and 9.9%, respectively, both of which are significantly smaller than those of cast HEAs. Furthermore, by analyzing samples with different CSROs, we observe that the hardness increases and then decreases with the increase of CSRO, primarily due to the preferential formation of dislocations in regions enriched with Cr-Mn-Ni. With the improvement of CSRO, both the size and quantity of Cr-Mn-Ni rich region gradually increased; subsequently, as multiple Cr-Mn-Ni rich regions tend to merge into one during the CSRO improvement, the size of the Cr-Mn-Ni rich region continued to increase while the quantity gradually decreased; when the size of the Cr-Mn-Ni rich region is moderate and widely dispersed, the dislocation density is higher with much more uniform distributions, which favorably improves nanoindentation hardness.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Temporal responsiveness of adipose-derived stem/stromal cell immune plasticity

Highlights: • Adipose-derived stem cells modulate immune responses in a plastic manner. • The persistence of pro- and anti-inflammatory phenotypes was explored over time. • IL-6 was present at all time points; IDO1 was induced after cytokine stimulation. • Phenotypes persisted 96–168 h after returning to control conditions. • Macrophages showed reaction to ASC culture but without time effect. We determined the role of time in adipose-derived stem/stromal cell (ASC) response to a model inflammatory environment. ASCs and other mesenchymal stem/stromal cells exhibit immune plasticity. We evaluated the persistence of pro- and anti-inflammatory phenotypes for ASCs exposed to a sustained or pulse inflammatory stimulus. Using qPCR, flow cytometry, and immunocytochemistry, we monitored the temporal expression and up-regulation patterns of a pro-inflammatory gene (caspase 1), a pleiotropic gene/protein (interleukin 6, IL-6), and an anti-inflammatory gene/protein (indoleamine 2, 3-dioxygenase, IDO1) after exposing ASCs to the cytokines tumor necrosis factor-α and interferon-γ. In response to sustained cytokine stimulation, we discovered that time played a role in the balance of pro- and anti-inflammatory ASC phenotypes. IL-6 was present at all time points for both cytokine-stimulated and non-stimulated conditions, whereas IDO1 was heterogeneously up-regulated in stimulated conditions at later time points. After a pulse stimulus, ASC immunoresponse remained consistent for 96–168 h. As a final measure of immune plasticity, we cultured cytokine-stimulated ASCs with blood-derived macrophages to observe macrophage polarization. While the presence of ASCs altered macrophage phenotype, there was no dependency on the length of ASC cytokine exposure time.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Ultrathin Porous Hydrocarbon Membranes Templated by Nanoparticle Assemblies

Porous polymer membranes are widely desired as catalyst supports, sensors, and active layers for separation membranes. We demonstrate that electron beam irradiation of freely suspended gold or Fe 3 O 4 nanoparticle (NP) monolayer sheets followed by wet chemical etching is a high-fidelity strategy to template two-dimensional (2D) porous crosslinked hydrocarbon membranes. This approach, which relies on secondary electrons generated by the NP cores, can further be used to transform three-dimensional (3D) terraced gold NP supercrystals into 3D porous hydrocarbon membranes. We utilize electron tomography to show how the number of NP layers (monolayer to pentalayer) controls attenuation and scattering of the primary e-beam, which in turn determines ligand crosslink density and 3D pore structure. Furthermore, electron tomography also reveals that many nanopores are vertically continuous due to preferential sintering of NPs. This work demonstrates new routes for the construction of functional nanoporous media.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Imaging Reconfigurable Molecular Concentration on a Graphene Field-Effect Transistor

The spatial arrangement of adsorbates deposited onto a clean surface under vacuum typically cannot be reversibly tuned. Here we use scanning tunneling microscopy to demonstrate that molecules deposited onto graphene field-effect transistors (FETs) exhibit reversible, electrically tunable surface concentration. Continuous gate-tunable control over the surface concentration of charged F 4 TCNQ molecules was achieved on a graphene FET at T = 4.5K. This capability enables the precisely controlled impurity doping of graphene devices and also provides a new method for determining molecular energy level alignment based on the gate-dependence of molecular concentration. Gate-tunable molecular concentration is explained by a dynamical molecular rearrangement process that reduces total electronic energy by maintaining Fermi level pinning in the device substrate. Finally, the molecular surface concentration is fully determined by the device back-gate voltage, its geometric capacitance, and the energy difference between the graphene Dirac point and the molecular LUMO level.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Electrochemistry at Back-Gated, Ultrathin ZnO Electrodes: Field-Effect Modulation of Heterogeneous Electron Transfer Rate Constants by 30× with Enhanced Gate Capacitance

We report steady-state voltammetry of outer-sphere redox species at back-gated ultrathin ZnO working electrodes in order to determine electron transfer rate constants k ET as a function of independently-controlled gate bias, V G . We demonstrate that k ET can be modulated as much as 30-fold by application of V G ≤ 8 V. Key to this demonstration was integrating the ultrathin (5 nm) ZnO on a high dielectric constant (k) insulator, HfO 2 (30 nm), which was grown on a Pd metal gate. The high-k HfO 2 dramatically decreased the required V G values and increased the gate-induced charge in ZnO compared to previous studies. Importantly, the enhanced gating power of the Pd/HfO 2 /ZnO stack meant it was possible to observe a non-monotonic dependence of k ET on V G , which reflects the inherent density of redox acceptor states in solution. Furthermore, this work adds to the growing body of literature demonstrating that electrochemical kinetics (i.e., rate constants and overpotentials) at ultrathin working electrodes can be tuned by V G , independent of the conventional electrochemical working electrode potential.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Sub-Nanometer Nanoclusters of Copper Atop Single-Atom Copper Moieties toward Electrochemical CO 2 Hydrogenation to Methane

The electrochemical CO 2 reduction (eCO 2 R) offers a compelling route for converting CO 2 into value-added fuels and chemicals. Among CO 2 -derived products, methane (CH 4 ) occupies a distinct position, serving both as a key intermediate for emerging cascade electro-oxidation to oxygenates and as a strategically important extraterrestrial fuel that can be generated in situ from off-planet CO 2 resources. Although Cu-based catalysts capable of selectively producing CH 4 have been reported, they seldom sustain high selectivity at practically relevant current densities. Here, we created a single-step co-pyrolysis strategy toward generating and anchoring Cu sub-nanometer clusters (Cu SNC ) atop Cu-N x single-atom (SA) motifs embedded within N-doped carbon (NC), with controllable nanostructures through tuning of the synthesis parameters. Complementary spectroscopic analyses and density functional theory (DFT) calculations help reveal a structure−activity correlation that could guide the catalyst design. The Cu SNC @NC sample synthesized at 550 °C pyrolysis temperature (best described and modeled as Cu 3 -CuN 4 domains) represents the most effective combination of cluster size, metal-nitrogen coordination, and adsorption energetics needed to selectively promote CH 4 generation versus other eCO 2 R products. Incorporating pulsed electrolysis and hydrophobicity-modulated transport tuning at the triple-phase boundary (TPB) further enhanced CH 4 production achieving a partial CH 4 current density of ∼321 mA cm −2 , 53% Faradaic efficiency (FECH 4 ), and less than 4% combined FE for other eCO 2 R products, simplifying downstream CH 4 purification or upgrading. This work establishes generalizable principles for controlling Cu cluster atomicity and metal−nitrogen coordination, both of which are recognized determinants of CH 4 -efficient eCO 2 R.

CH4 production↗
DOE OSTI2024

Bayesian Conavigation: Dynamic Designing of the Material Digital Twins via Active Learning

Scientific advancement is universally based on the dynamic interplay between theoretical insights, modeling, and experimental discoveries. However, this feedback loop is often slow, including delayed community interactions and the gradual integration of experimental data into theoretical frameworks. This challenge is particularly exacerbated in domains dealing with high-dimensional object spaces, such as molecules and complex microstructures. Hence, the integration of theory within automated and autonomous experimental setups, or theory in the loop-automated experiment, is emerging as a crucial objective for accelerating scientific research. The critical aspect is to use not only theory but also on-the-fly theory updates during the experiment. Furthermore, we introduce a method for integrating theory into the loop through Bayesian conavigation of theoretical model space and experimentation. Our approach leverages the concurrent development of surrogate models for both simulation and experimental domains at the rates determined by latencies and costs of experiments and computation, alongside the adjustment of control parameters within theoretical models to minimize epistemic uncertainty over the experimental object spaces. This methodology facilitates the creation of digital twins of material structures, encompassing both the surrogate model of behavior that includes the correlative part and the theoretical model itself. While being demonstrated here within the context of functional responses in ferroelectric materials, our approach holds promise for broader applications, such as the exploration of optical properties in nanoclusters, microstructure-dependent properties in complex materials, and properties of molecular systems.

Microscopy↗
DOE OSTI2025

Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys

The sizes of the basins of attraction on the potential energy surface are helpful indicators in determining the experimental synthesizability of metastable phases. In principle, these basins can be controlled with changes in thermodynamic conditions such as composition, pressure, and surface energy. Herein, we use random structure sampling to computationally study how alloying smoothly perturbs basin of attraction sizes. The TaC 1-x N x pseudobinary is an ideal test system given the structural and polymorphic contrast of its parent compounds and their technological relevance as epitaxial substrates for Al 1-x Ga x N. While we find limited thermodynamic stability across all computationally observed phases, random structure sampling shows a significant composition region where the rocksalt basin dominates. As such, we predict the potential for the nonequilibrium synthesis of metastable rocksalt TaC 1-x N x alloys as substrates for Al 1-x Ga x N. At higher nitrogen concentrations, other low-energy metastable polymorphs emerge that continue to retain the hexagonal close packing suitable for III-N growth. Confidence in these trends was established through uncertainty quantification of the basin sizes and energy distributions; such analysis utilized the Beta and Dirichlet distributions. In conclusion, we also find (a) polymorph basin sizes can be rationalized in terms of energetic preferences for different coordination environments; and (b) basin sizes universally shrink with increasing nitrogen content, making the system more prone to amorphous growth.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Anomalous Transport in Three-Dimensional Discrete Fracture Networks: Interplay Between Aperture Heterogeneity and Injection Modes

In this work, we study how the interplay between fracture aperture heterogeneity and tracer injection mode controls fluid flow and tracer transport in three-dimensional (3D) discrete fracture networks (DFNs). The direct 3-D DFN simulations show that tracer injection mode has substantial effects on tracer spreading across all levels of aperture heterogeneity. The key controlling factor for effective transport is the initial Lagrangian velocity distribution, which is determined by the interplay between injection mode and aperture heterogeneity. The fundamental difference between initial Lagrangian velocity distribution and domain-scale Eulerian velocity distribution plays a vital role in determining anomalous transport. We effectively capture the observed anomalous transport using an upscaled transport model that incorporates initial velocity distribution, stationary velocity distribution, velocity correlation length, and average advective tortuosity. With the upscaled transport model, we accurately capture the evolution of Lagrangian velocity distribution and predict longitudinal spreading in 3-D DFN.

58 GEOSCIENCES↗
DOE OSTI2024

High-temperature concomitant metal-insulator and spin-reorientation transitions in a compressed nodal-line ferrimagnet Mn 3 Si 2 Te 6

Symmetry-protected band degeneracy, coupled with a magnetic order, is the key to realizing novel magnetoelectric phenomena in topological magnets. While the spin-polarized nodal states have been identified to introduce extremely-sensitive electronic responses to the magnetic states, their possible role in determining magnetic ground states has remained elusive. Here, taking external pressure as a control knob, we show that a metal-insulator transition, a spin-reorientation transition, and a structural modification occur concomitantly when the nodal-line state crosses the Fermi level in a ferrimagnetic semiconductor Mn 3 Si 2 Te 6 . These unique pressure-driven magnetic and electronic transitions, associated with the dome-shaped Tc variation up to nearly room temperature, originate from the interplay between the spin-orbit coupling of the nodal-line state and magnetic frustration of localized spins. Our findings highlight that the nodal-line states, isolated from other trivial states, can facilitate strongly tunable magnetic properties in topological magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Current-enabled optical conductivity of superconductors

In most superconductors, optical excitations require impurity scattering or the presence of multiple bands. This is because in clean single-band superconductors, the combination of particle-hole and inversion symmetries prevents momentum-conserving transitions. In this Letter we show how the flow of supercurrent can lead to new contributions to optical conductivity. As the supercurrent breaks inversion symmetry, transitions across the superconducting gap become allowed even in clean superconductors and dominate over impurity-induced contributions for energies comparable to the gap width. Further, the response is dependent on the nature of the underlying normal state as well as on the type of superconducting order. Use of an external magnetic field to produce a screening supercurrent with controllable magnitude and direction, enables a detailed investigation of the superconducting state, allowing determination of the gap symmetry in unconventional superconductors for which other techniques have not been practicable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Criteria for Grid-Forming Inverters Transitioning Between Current Limiting Mode and Normal Operation

Here, this letter focuses on the fault recovery analysis of inverters using multi-loop droop based grid-forming control, taking into account different current limiting strategies. A criterion is proposed to determine when the inverter can exit the current limiting mode after fault clearance. The theoretical findings are verified through electromagnetic transient simulations using the direct (d)-axis priority-based current limiting method, circular current limiting method, and virtual impedance method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Dialogue Between Lighting and HVAC Systems: Improving building system integration

Lighting systems have long been capable of sensing when someone enters or exits a room and using that knowledge to turn lights on or off. More recently, connected lighting systems with sensors integrated into every luminaire have become broadly available, facilitating highly granular occupancy detection. Similarly, HVAC systems have long been able to use an understanding of building occupancy to adjust temperature setpoints and reduce energy use without significant impacts to occupant comfort. Energy codes (e.g., ASHRAE/IES Standard 90.1, IECC, Title 24) now require “occupied standby HVAC control,” whereby systems adjust both temperature and ventilation setpoints in zones that are determined to be unoccupied during normal occupancy hours. Here, this article discusses current issues that stymie the integration of Lighting and HVAC systems, and DOE activities focused on addressing them.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Design of a Biomass Scale Cubical Triaxial Tester

The bioenergy industry is dependent on predictable and reliable feedstock handling equipment. High profile failures in the industry demonstrate the need for better modeling tools for feedstock handling, specifically tools which can model the bulk flow of biomass feedstock materials in handling equipment such as hoppers or screw conveyors. Measurement of bulk material flow characteristics is a critical component to inform modeling tools. Following examples in the soils and pharmaceuticals industries, a Cubical Triaxial Tester (CTT) was selected as a critical component to study relationships between applied stress on a bulk sample and the resulting strain on the bulk material. In cooperation with The Pennsylvania State University, Forest Concepts designed a CTT specifically to measure bulk biomass flowability characteristics. Several mechanical design constraints were identified to ensure proper scaling and repeatability. Major design constraints included sample chamber size versus particle length, volumetric strain sensing accuracy, independent axial pressure control, and sample chamber handling. This report explains how major design constraints were determined.

09 BIOMASS FUELS↗