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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 OSTI2025

Structure and mechanism of human vesicular polyamine transporter

Polyamines play essential roles in gene expression and modulate neuronal transmission in mammals. Vesicular polyamine transporters (VPAT) from the SLC18 family exploit the transmembrane H + gradient to translocate polyamines into secretory vesicles, enabling the quantal release of polyamine neuromodulators and underpinning learning and memory formation. Here, we report the cryo-electron microscopy structures of human VPAT in complex with spermine, spermidine, H + , or tetrabenazine, elucidating discrete lumen-facing states of the antiporter and pivotal interactions between VPAT and its substrate or inhibitor. Leveraging structure-inspired mutagenesis studies and protein structure prediction, we deduce an unforeseen mechanism whereby the polyamine and H + compete for multiple acidic protein residues both directly and indirectly, and rationalize how the antidopaminergic therapeutic tetrabenazine impedes vesicular transport of polyamines. This study unravels the mechanism of an H + -coupled polyamine antiporter, reveals mechanistic diversity between VPAT and other SLC18 antiporters, and raises new prospects for combating human disorders of polyamine homeostasis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Hybrid gels via bulk interfacial complexation of supramolecular polymers and polyelectrolytes

Hierarchical self-assembly leading to organized supramolecular structures across multiple length scales has been of great recent interest. Earlier work from our laboratory reported the complexation of peptide amphiphile (PA) supramolecular polymers with oppositely charged polyelectrolytes into a single solid membrane at a macroscopic interface. We report here the formation of bulk gels with many internal interfaces between the covalent and supramolecular polymer components formed by the rapid chaotic mixing of solutions, one containing negatively charged PA nanofibers and the other the positively charged biopolymer chitosan. We found that formation of a contact layer at the interface of the solutions locks the formation of hydrogels with lamellar microstructure. The nanofiber morphology of the supramolecular polymer is essential to this process since gels do not form when solutions of supramolecular assemblies form spherical micelles. Here, we found that rheological properties of the gels can be tuned by changing the relative amounts of each component. Furthermore, both positively and negatively charged proteins are easily encapsulated within the contact layer of the gel, which provides an interesting biomedical function for these systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evidence of Au(111) topological states in a kagome analogue lattice and their robustness beyond ultra-low temperatures and defect-free conditions

The experimental realization of kagome lattices that exhibit the predicted coexistence of topological states with high electron kinetics and non-dispersing quantum states remains challenging. Additionally, the robustness of these states against structural perturbations has rarely been explored. Here, we report on the formation of an analogue kagome structure via the electrostatic self-assembly of 4,7-dibromobenzo[c]-1,2,5-thiadiazole (2Br-BTD) molecules on Au(111). Local spectroscopic measurements, supported by theoretical calculations, reveal that the weak molecular coupling reshapes the topological-induced Shockley surface state of Au(111) by imposing a (7 × 7) periodicity, resulting in new band crossings. The molecular overlayer favours the opening of electron gaps at these positions manifested as sharp peaks in dI/dV spectra and electron localization in either the hexagonal or triangular sublattices of the kagome structure. To explore the robustness of these topological states, we monitored their stability under varied conditions, including different temperatures, the unaltered herringbone reconstruction of the Au(111) surface and local structural relaxation of the molecular assembly. These results demonstrate the degree of topological protection of these states, which holds potential for fundamental and applied research.

Austin, Dave [University of Central Florida, Orlan↗
DOE OSTI2024

Measuring the density, viscosity, and surface tension of molten titanates using electrostatic levitation in microgravity

Rare earth and barium titanates are useful as ferroelectric, dielectric, and optical materials. Measurements of their thermophysical properties in the liquid state can help guide melt processing technologies for their manufacture and advance understanding of fragile liquids' behavior and glass formation. Here, we report the density, thermal expansion, viscosity, and surface tension of molten BaTi 2 O 5 , BaTi 4 O 9 , and 83TiO 2 -17RE 2 O 3 (RE = La or Nd). Measurements were made using electrostatic levitation and droplet oscillation techniques in microgravity, which provide access to quiescent liquid droplets and deep supercooling of 510–815 K below the equilibrium melting points. Densities were measured over 900–2400 K. Viscosities were similar for all four compositions, increasing from ~10 mPa s near 2100 K to ~30 mPa s near 1750 K. Surface tensions were 450–490 dyn cm -1 for the rare earth titanates and 383–395 dyn cm -1 for the barium titanates; surface tensions of all compositions had small or negligible temperature dependence over 1700–2200 K. In conclusion, for solids recovered after melt quenching, x-ray microtomography revealed the fracture mechanics in crystalline products and minimal internal porosity in glass products, likely arising from entrapped gas bubbles. Internal microstructures were generally similar for products processed either in microgravity or in a terrestrial aerodynamic levitator.

42 ENGINEERING↗
DOE OSTI2023

Heterologous synthesis of the complex homometallic cores of nitrogenase P- and M-clusters in Escherichia coli

Nitrogenase is an active target of heterologous expression because of its importance for areas related to agronomy, energy, and environment. One major hurdle for expressing an active Mo-nitrogenase in Escherichia coli is to generate the complex metalloclusters (P- and M-clusters) within this enzyme, which involves some highly unique bioinorganic chemistry/metalloenzyme biochemistry that is not generally dealt with in the heterologous expression of proteins via synthetic biology; in particular, the heterologous synthesis of the homometallic P-cluster ([Fe 8 S 7 ]) and M-cluster core (or L-cluster; [Fe 8 S 9 C]) on their respective protein scaffolds, which represents two crucial checkpoints along the biosynthetic pathway of a complete nitrogenase, has yet to be demonstrated by biochemical and spectroscopic analyses of purified metalloproteins. Here, we report the heterologous formation of a P-cluster-containing NifDK protein upon coexpression of Azotobacter vinelandii nifD, nifK, nifH, nifM, and nifZ genes, and that of an L-cluster-containing NifB protein upon coexpression of Methanosarcina acetivorans nifB, nifS, and nifU genes alongside the A. vinelandii fdxN gene, in E. coli. Our metal content, activity, EPR, and XAS/EXAFS data provide conclusive evidence for the successful synthesis of P- and L-clusters in a nondiazotrophic host, thereby highlighting the effectiveness of our metallocentric, divide-and-conquer approach that individually tackles the key events of nitrogenase biosynthesis prior to piecing them together into a complete pathway for the heterologous expression of nitrogenase. As such, this work paves the way for the transgenic expression of an active nitrogenase while providing an effective tool for further tackling the biosynthetic mechanism of this important metalloenzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Observation of odd-parity superconductivity in UTe 2

Symmetry properties of the order parameter are among the most fundamental characteristics of a superconductor. UTe 2 , which was found to feature an exceedingly large upper critical field and striking reentrant behavior at low temperatures, is widely believed to possess a spin-triplet pairing symmetry. However, unambiguous evidence for such a pairing symmetry is still lacking, especially at zero and low magnetic fields. The presence of an inversion crystalline symmetry in UTe 2 requires that, if it is indeed a spin-triplet superconductor, the order parameter must be of odd parity. We report here phase-sensitive measurements of the symmetry of the orbital part of the order parameter using the Josephson effect. The selection rule in the orientation dependence of the Josephson coupling between In, an s -wave superconductor, and UTe 2 suggests strongly that UTe 2 possesses the odd-parity pairing state of B 1 u symmetry near zero magnetic field, making it a spin-triplet superconductor. We also report the apparent formation of Andreev surface bound states on the (1−10) surface of UTe 2 .

Li, Zixuan (ORCID:0009000572025666)↗
DOE OSTI2020

Three-Magnon Bound State in the Quasi-One-Dimensional Antiferromagnet α-NaMnO 2

Here we report on the formation of a three-magnon bound state in the quasi-one-dimensional antiferromagnet α-NaMnO 2 , where the single-ion, uniaxial anisotropy inherent to the Mn 3+ ions in this material provides a binding mechanism capable of stabilizing higher order magnon bound states. While such states have long remained elusive in studies of antiferromagnetic chains, neutron scattering data presented here demonstrate that higher order n > 2 composite magnons exist, and, speci fically, that a weak three-magnon bound state is detected below the antiferromagnetic ordering transition of NaMnO 2 . We corroborate our findings with exact numerical simulations of a one-dimensional Heisenberg chain with easy-axis anisotropy using matrix-product state techniques, nding a good quantitative agreement with the experiment. Furthermore, these results establish NaMnO 2 as a unique platform for exploring the dynamics of composite magnon states inherent to a classical antiferromagnetic spin chain with Ising-like single ion anisotropy.

1-dimensional spin chains↗
DOE OSTI2022

Supermassive Black Holes, Ultralight Dark Matter, and Gravitational Waves from a First Order Phase Transition

We report that the formation of ultra rare supermassive black holes (SMBHs), with masses of $\mathcal{O}$(10 9 M ⊙ ), in the first billion years of the Universe remains an open question in astrophysics. At the same time, ultralight dark matter (DM) with mass in the vicinity of $\mathcal{O}$(10 -20 eV) has been motivated by small scale DM distributions. Though this type of DM is constrained by various astrophysical considerations, certain observations could be pointing to modest evidence for it. We present a model with a confining first order phase transition at ~ 10 keV temperatures, facilitating production of $\mathcal{O}$(10 9 M ⊙ ) primordial SMBHs. Such a phase transition can also naturally lead to the implied mass for a motivated ultralight axion DM candidate, suggesting that SMBHs and ultralight DM may be two sides of the same cosmic coin. We consider constraints and avenues to discovery from superradiance and a modification to N eff . On general grounds, we also expect primordial gravitational waves – from the assumed first order phase transition – characterized by frequencies of $\mathcal{O}$(10 -12 - 10 -9 Hz). This frequency regime is largely uncharted, but could be accessible to pulsar timing arrays if the primordial gravitational waves are at the higher end of this frequency range, as could be the case in our assumed confining phase transition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

LTE-P-19 Comparison Metrics and Terms for Low Temperature Electrolysis

Defines a standard set of definitions, metrics, units, and conventions for low temperature electrolysis (LTE). The goal is to ensure that the literature is consistent from research group to research group, and data is reported in similar formats, such that results can be compared on a similar basis.

Electryolyzer↗
DOE OSTI2020

Verification and Validation of MFiX-PIC

This work is aimed at verification and validation (V&V) of particle-in-cell (PIC) approach in the National Energy Technology Laboratory’s (NETL) Multiphase Flow with Interphase eXchanges (MFiX-PIC) which was officially released in April 2019. Under verification, the results from MFiX-PIC are compared with exact or analytical solutions, while experimental results are used for benchmarking under validation. The test suite consists of the following cases: Terminal velocity. Particle advection in time-varying flow field. Particle settling in a dense medium. Evaporation. Rayleigh-Taylor instability. Minimum fluidization. Mini-circulating fluidized bed. The cases reported in a format consistent with the existing Verification and Validation Manual (Musser et al., 2018) explore a wide range of flow velocities and concentration regimes. Only one case considered in this work verifies the implementation of heat and mass transfer routines in MFiX-PIC, while a few other studies are currently underway to further expand the validation space in reacting flows. This study highlights the need for a rigorous analysis to objectively quantify the effect of model parameters. In addition, there is a scarcity of high-quality experimental data in the literature suitable for validating PIC methodology. Future efforts would include performing experiments which provide results for a valuable database. While designing such experiments, particle count should be significant to have sufficient particles per parcel while maintaining an optimal parcel to cell volume ratio. Also, datasets should have objectively assessed experimental uncertainty whereby confidence interval in those measurements become more explicit.

42 ENGINEERING↗
DOE OSTI2025

Toward Thermally Stimuli-Responsive Polymeric Vesicles Fabricated by Block Copolymer Blends for Nanocarriers

Polymeric vesicles, characterized by enhanced colloidal stability, excellent mechanical properties, controllable surface functionality, and adjustable membrane thickness, are extremely useful in nano- and bio-technology for potential applications as nanosized carriers for drugs and enzymes. However, a few preparative steps are necessary to achieve a unilamellar vesicle with a narrow size distribution. Herein, we report the spontaneous formation of unilamellar polymeric vesicles with nanometer sizes (<50 nm), fabricated by simply mixing diblock copolymers (P(EO-AGE)(2K-2K) and P(EO-AGE)(0.75K-2K)) with differing hydrophilic mass fractions in aqueous solutions. Depending on the mixing ratio of block copolymers and the temperature, the block copolymer mixtures self-assemble into various nanostructures, such as spherical and cylindrical micelles, or vesicles. The self-assembled structures of the block copolymer mixtures were characterized by small-angle neutron scattering, resulting in a phase diagram drawn as a function of temperature and the mixing condition. Notably, the critical temperature for the micelle-to-vesicle phase transition can be easily controlled by altering the mixing conditions; it decreases with an increase in the concentration of one of the block copolymers.

block copolymers↗
DOE OSTI2022

Effect of Carbon Nanofiber Clustering on the Micromechanical Properties of a Cement Paste

The use of carbon nanofibers (CNFs) in cement systems has received significant interest over the last decade due to their nanoscale reinforcing potential. However, despite many reports on the formation of localized CNF clusters, their effect on the cement paste micromechanical properties and relation to the mechanical response at the macroscopic scale are still not fully understood. In this study, grid nanoindentation coupled with scanning electron microscopy and energy dispersive spectroscopy was used to determine the local elastic indentation modulus and hardness of a portland cement paste containing 0.2% CNFs with sub-micro and microscale CNF clusters. The presence of low stiffness and porous assemblage of phases (modulus of 15–25 GPa) was identified in the cement paste with CNFs and was attributed primarily to the interfacial zone surrounding the CNF clusters. The CNFs favored the formation of higher modulus C–S–H phases (>30 GPa) in the bulk paste at the expense of the lower stiffness C–S–H. Nanoindentation results combined with a microscale–macroscale upscaling homogenization method further revealed an elastic modulus of the CNF clusters in the range from 18 to 21 GPa, indicating that the CNF clusters acted as compliant inclusions relative to the cement paste.

36 MATERIALS SCIENCE↗
DOE OSTI2023

FEFOS: a method to derive oxide formation energies from oxidation states

Herein we report an interpretable, computationally efficient method to forecast formation energies from oxidation states of binary oxides from unary oxide entries in Materials Project. This new method is envisioned to guide inverse catalyst design.

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

COMPASS-FME Synoptic Sites Level 2 Sensor Data v2-1

This is the version 2-1 Level 2 (L2) data release for COMPASS-FME environmental sensors located at our synoptic field sites. COMPASS-FME is studying sites in two distinct regions, the Chesapeake Bay and the Western Lake Erie Basin. We established the network at seven "synoptic" (observational) sites along the Chesapeake Bay and Lake Erie coastlines, collectively generating over three million observations per month, to track and comprehend environmental changes where land and water intersect. Additionally, the two regions provide an interesting contrast of saltwater and freshwater coasts that allow us to differentiate the impacts of inundation and coastal water chemistries in two nationally important coastal systems. Level 2 (L2) data consist of sensor observations from the COMPASS-FME synoptic sites, TEMPEST, and DELUGE. Compared to the L1 data, these are more consistent (always 15-minute timestamps for the entire year); better QA/QC’d (out of bounds, out of service, and extreme outlier values are removed); and more complete, with a gap-filled time series available alongside the main observations, and additional derived (calculated) variables. L2 data are intended to be rapidly and easily usable in analyses and simulations. However, algorithmic outlier identification always carries the risk of removing valid data, and Level 1 data may be more suitable for analyses that focus on variability or extreme events. This dataset includes: - An overall dataset README file that describes the current version, gives citation and contact information, etc. - Site- and year-specific folders, each holding variable-specific Parquet (a high performance, space efficient format; see https://parquet.apache.org) data files for each site and plot in that year. - Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, detailed flood times, as well as a general description of the site. - Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are reported every 15 minutes. Data files are in Apache Parquet, a high performance, space efficient format for tabular data. These files can be read using R's `arrow` package (https://arrow.apache.org/docs/r/), with similar tools available in other languages. Please see v2-1 L2 Sensor Package QStart.pdf for detailed information on data package structure, temporal coverage, and versioning.

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗
DOE OSTI2020

WHONDRS Summer 2019 Sampling Campaign: Global River Corridor Sediment FTICR-MS, Dissolved Organic Carbon, Aerobic Respiration, Elemental Composition, Grain Size, Total Nitrogen and Organic Carbon Content, Bacterial Abundance, and Stable Isotopes (v10)

The WHONDRS Summer 2019 Sampling (S19S) Campaign collected samples in 97 globally distributed river corridor systems between July and September 2019. Surficial streambed sediments were collected at three locations within each site (upstream, midstream, and downstream). Surface water was collected at the downstream site. This dataset includes a portion of the data types produced from the sediment samples and does not include any results from the surface water. Surface water data can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1603775. The S19S campaign was designed with the science community to ask questions associated with links among core/transient metabolomes, microbial metabolism, biogeochemical function, and physical properties of watershed and river corridor systems. This data package was originally published in December 2020. It was updated in April 2021 (v2; modified files), May 2022 (v3; new and modified files), November 2022 (v4; new and modified files), January 2023 (v5 and v6; new and modified files), February 2023 (v7; new and modified files), August 2023 (v8; new and modified files), July 2025 (v9; new and modified files), and June 2026 (v10; new and modified files). Version 10 includes major restructuring of the files and their formats. See the change history in the readme for details. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. This dataset contains (1) readme, (2) data dictionary, (3) file level metadata, (4) sampling protocol, (5) a data checks report, (6) field metadata, (7) international generic sample number (IGSN) mapping file, (8) joint genome institute (JGI) mapping file, (9) a folder of site photos, and (10) a folder of sample data. The sample data folder contains (1) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) and FTICR methods; (2) respiration rates and normalized respiration rates calculated from laboratory sediment incubations, (3) X-ray fluorescence (XRF) elemental composition, (4) grain size distribution from the < 2 millimeter fraction of sediment, (5) total organic carbon and total nitrogen content, (6) bacterial abundance flow cytometry data, (7) sediment stable isotopes (C and N), (8) laboratory methods, (9) water and sediment mass and volume used in incubations, (10) a folder with code, inputs, and plots for the respiration rates, (11) a folder containing XRF data, (12) a folder containing unaligned, peak-picked high resolution characterization of dissolved organic matter from sediment via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory), (12) and a folder containing processed FTICR-MS data. All files are .msa, .txt, .spx, .xml, .csv, .pdf, .txt, .jpg, or .jpeg.

13C↗
DOE OSTI2024

Circumventing Kinetic Barriers to Metal Hydride Formation with Metal–Ligand Cooperativity

We report the two-electron, one-proton mechanism of cobalt hydride formation for the conversion of [Co III Cp(P Ph 2 N Bn 2 )(CH 3 CN)] 2+ to [HCo III Cp(P Ph 2 NBn 2 )] + . This complex catalytically converts CO 2 to formate under CO 2 reduction conditions, with hydride formation as a key elementary step. Through a combination of electrochemical measurements, digital simulations, theoretical calculations, and additional mechanistic and thermochemical studies, we outline the explicit role of the P Ph 2 N Bn 2 ligand in the proton-coupled electron transfer (PCET) reactivity that leads to hydride formation. We reveal three unique PCET mechanisms, and we show that the amine on the P Ph 2 N Bn 2 ligand serves as a kinetically accessible protonation site en route to the thermodynamically favored cobalt hydride. Cyclic voltammograms recorded with proton sources that span a wide range of pK a values show four distinct regimes where the mechanism changes as a function of acid strength, acid concentration, and timescale between electrochemical steps. Peak shift analysis was used to determine proton transfer rate constants where applicable. Furthermore, this work highlights the astute choices that must be made when designing catalytic systems, including the basicity and kinetic accessibility of protonation sites, acid strength, acid concentration, and timescale between electron transfer steps, to maximize catalyst stability and efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Non-Invasive Approach for Elucidating the Spatial Distribution of In Situ Stress in Deep Subsurface Geologic Formations Considered for CO 2 Storage (Task 2 Report Extracting Stress Data from Seismic Data)

This report describes research accomplishments achieved with funding provided through Department of Energy (DOE) Contract DE-FE0031686. The purpose of this DOE funding is to develop methods that can provide key information about stress fields that act on deep rocks without invading the earth to acquire that information. The research objective was to demonstrate methods that extract the azimuth directions of SHmax and SHmin stress in deep rocks from traditional seismic reflection data like the data that are used to explore for deep oil and gas reservoirs. Battelle performed two seismic investigations and achieved estimates of SHmax and SHmin azimuths in both efforts that agreed with local, non-seismic, ground-truth measurements of SHmax orientation. The first procedure utilized vertical seismic profiling (VSP) data; the second effort utilized three-dimensional (3D) seismic data.

58 GEOSCIENCES↗
DOE OSTI2024

Evidence for Topological Protection Derived from Six-Flux Composite Fermions

The composite fermion theory opened a new chapter in understanding many-body correlations through the formation of emergent particles. The formation of two-flux and four-flux composite fermions is well established. While there are limited data linked to the formation of six-flux composite fermions, topological protection associated with them is conspicuously lacking. Here we report evidence for the formation of a quantized and gapped fractional quantum Hall state at the filling factor ν = 9/11, which we associate with the formation of six-flux composite fermions. Our result provides evidence for the most intricate composite fermion with six fluxes and expands the already diverse family of highly correlated topological phases with a new member that cannot be characterized by correlations present in other known members. Our observations pave the way towards the study of higher order correlations in the fractional quantum Hall regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗