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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 523 records · Page 29
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DOE OSTI2025

yProv4ML: Effortless provenance tracking for machine learning systems

The rapid growth in interest in deep learning and foundation models (FMs) in particular, has attracted the attention of a diverse range of researchers thanks to their generalization ability. However, the advent of these techniques has also brought to light the lack of transparency and rigor in the way development is pursued. In particular, the inability to determine the number of epochs and other hyperparameters in advance presents challenges in identifying the best model. To address this challenge, machine learning frameworks such as MLFlow can automate the collection of this type of information. However, these tools capture data using proprietary formats and pose little attention to lineage. This paper proposes yProv4ML, a framework that captures provenance information generated during machine learning processes in PROV-JSON format, with minimal code modification.

Machine learning↗
DOE OSTI2024

Synthesis and Characterization of Isostructural Th(IV) and U(IV) Pyridine Dipyrrolide Complexes

A series of pyridine dipyrrolide actinide(IV) complexes, ( Mes PDP Ph )AnCl 2 (THF) and An( Mes PDP Ph ) 2 (An = U, Th, where ( Mes PDP Ph ) is the doubly deprotonated form of 2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl)pyridine), have been prepared. Characterization of all four complexes has been performed through a combination of solid- and solution-state methods, including elemental analysis, single crystal X-ray diffraction, and electronic absorption and nuclear magnetic resonance spectroscopies. Collectively, these data confirm the formation of the mono- and bis-ligated species. Time-dependent density functional theory has been performed on all four An(IV) complexes, providing insight into the nature of electronic transitions that are observed in the electronic absorption spectra of these compounds. Room temperature, solution-state luminescence of the actinide complexes is presented. Both Th(IV) derivatives exhibit strong photoluminescence; in contrast, the U(IV) species are nonemissive.

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

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗
DOE OSTI2025

Neptunium Pyridine Dipyrrolide Complexes

Two pyridine dipyrrolide neptunium(IV) complexes, ( Mes PDP Ph )NpCl 2 (THF) and Np( Mes PDP Ph ) 2 , where ( Mes PDP Ph ) 2– is the doubly deprotonated form of 2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl)pyridine, have been prepared. Characterization of the complexes has been performed through a combination of solid- and solution-state methods, including single-crystal X-ray diffraction and electronic absorption and nuclear magnetic resonance spectroscopies. Collectively, these data confirm the formation of the mono- and bis-ligated species. Electrochemistry of a series of bis-ligated actinide complexes, An( Mes PDP Ph ) 2 (An = Th, U, Np), is presented.

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

The Amazon River‐Breeze Circulation Limits Detection of Aerosol‐Cloud Interactions in Warm Clouds

Increased aerosol concentrations can brighten low-level clouds and extend their lifetimes, but aerosol–cloud interactions (ACI) remain highly uncertain and difficult to quantify. We show that part of this uncertainty is caused by topographical influences on clouds, that is, those arising from land–water contrasts. This is demonstrated using satellite retrievals in regions with extensive river networks, such as the Amazon Basin. 15 years of MODerate resolution Imaging Spectroradiometer (MODIS) satellite data show cloud formation over the Amazon River basin is suppressed by 26% with warm low clouds above the river exhibiting a 22% smaller droplet effective radius and 18% higher droplet concentration ($N_d$) compared to adjacent land clouds. Thus, clouds above the river may appear polluted but are actually influenced by river-breeze circulations driven by the thermal contrast between the river and the surrounding land. These responses are robust in both wet and dry seasons, and tests using an improved MODIS retrieval product show cloud differences are unlikely due to retrieval artifacts. In situ measurements from the Green Ocean Amazon Experiment (GoAmazon) confirm that $N_d$ is elevated above rivers and are also higher when carbon monoxide concentrations are elevated near the large city of Manaus. Lagrangian airmass tracking over Manaus shows that regional-scale river-breeze circulations impact $N_d$ as much as the urban aerosol plume, complicating ACI attribution and highlighting the need to isolate land-surface effects to assess ACI in continental regions.

Aerosol-Cloud Interactions↗
DOE OSTI2021

Operando high-pressure investigation of size-controlled CuZn catalysts for the methanol synthesis reaction

Although Cu/ZnO-based catalysts have been long used for the hydrogenation of CO 2 to methanol, open questions still remain regarding the role and the dynamic nature of the active sites formed at the metal-oxide interface. Here, we apply high-pressure operando spectroscopy methods to well-defined Cu and Cu 0.7 Zn 0.3 nanoparticles supported on ZnO/Al2O 3 , γ-Al 2 O 3 and SiO 2 to correlate their structure, composition and catalytic performance. We obtain similar activity and methanol selectivity for Cu/ZnO/Al 2 O 3 and CuZn/SiO 2 , but the methanol yield decreases with time on stream for the latter sample. Operando X-ray absorption spectroscopy data reveal the formation of reduced Zn species coexisting with ZnO on CuZn/SiO 2 . Near-ambient pressure X-ray photoelectron spectroscopy shows Zn surface segregation and the formation of a ZnO-rich shell on CuZn/SiO 2 . In this work we demonstrate the beneficial effect of Zn, even in diluted form, and highlight the influence of the oxide support and the Cu-Zn interface in the reactivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin texture induced by non-magnetic doping and spin dynamics in 2D triangular lattice antiferromagnet h -Y(Mn,Al)O 3

Novel effects induced by nonmagnetic impurities in frustrated magnets and quantum spin liquid represent a highly nontrivial and interesting problem. A theoretical proposal of extended modulated spin structures induced by doping of such magnets, distinct from the well-known skyrmions has attracted significant interest. Here, we demonstrate that nonmagnetic impurities can produce such extended spin structures in h-YMnO 3 , a triangular antiferromagnet with noncollinear magnetic order. Using inelastic neutron scattering (INS), we measured the full dynamical structure factor in Al-doped h-YMnO 3 and confirmed the presence of magnon damping with a clear momentum dependence. Our theoretical calculations can reproduce the key features of the INS data, supporting the formation of the proposed spin textures. As such, our study provides the first experimental confirmation of the impurity-induced spin textures. It offers new insights and understanding of the impurity effects in a broad class of noncollinear magnetic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Alteration history of aluminum-rich rocks at Jezero crater, Mars

Aluminum-rich clay minerals are detected across the ancient surface of Mars and record intervals of intense alteration by liquid water. On Earth, these clay minerals can form from hydrothermal alteration or rainfall-driven chemical weathering over thousands to millions of years, but how they formed on Mars remains a mystery. The Perseverance rover discovered light-toned, cobble-sized, aluminum-rich (30-45 wt% Al 2 O 3 ) “float” rocks (rock fragments), with some exhibiting spectral signatures of kaolinite, an aluminum-rich clay mineral. These rocks now enable an investigation into the ancient kaolinite-bearing terrains of Mars. To interpret their formation, we use data from the SuperCam and Mastcam-Z instruments onboard the rover to compare the chemistry and reflectance spectra of the float rocks with deeply weathered paleosols and hydrothermal kaolin deposits from Earth’s geological record. Aluminum and titanium enrichments coupled with depletion of iron and magnesium are unlike hydrothermal deposits and instead comparable to bleached horizons of paleosols that formed under high rainfall during past greenhouse climates on Earth. These rocks therefore likely represent some of the wettest intervals of Mars’ history.

58 GEOSCIENCES↗
DOE OSTI2022

Magnetic moments and spin structure in single-phase B20 Co 1+x Si 1-x (x = 0.043)

Neutron powder diffraction (NPD) and x-ray magnetic circular dichroism (XMCD) spectroscopy are employed to investigate the magnetism and spin structure in single-phase B20 Co 1.043 Si 0.957 . The magnetic contributions to the NPD data measured in zero fields are consistent with the helical order among the allowed spin structures derived from group theory. The magnitude of the magnetic moment is (0.3 ± 0.1) μ B /Co according to NPD, while the surface magnetization probed by XMCD at 3 kOe is (0.18–0.31) μ B /Co. Both values are substantially larger than the bulk magnetization of 0.11 μ B /Co determined from magnetometry at 70 kOe and 2 K. Finally, these experimental data indicate the formation of a helical spin phase and the associated conical states in high magnetic fields.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Two-component electronic phase separation in the doped Mott insulator Y 1-x Ca x TiO 3

One of the major puzzles in condensed matter physics has been the observation of a Mott-insulating state away from half-filling. Several theoretical proposals aimed to elucidate this phenomenon have been put forth, a notable one being phase separation and an associated percolation-induced Mott insulator-metal transition. In the present work we study the prototypical doped Mott-insulating rare-earth titanate YTiO 3 , in which the insulating state survives up to a large hole concentration of 35%. Single crystals of Y 1-x Ca x TiO 3 with 0 ≤ x ≤ 0.5, spanning the insulator-metal transition, are grown and investigated. Using x-ray absorption spectroscopy, a powerful technique capable of probing element-specific electronic states, we find that the primary effect of hole doping is to induce electronic phase separation into hole-rich and hole-poor regions. The data reveal the formation of electronic states within the Mott-Hubbard gap, near the Fermi level, which increase in spectral weight with increasing doping. From a comparison with DFT+U calculations, we infer that the hole-poor and hole-rich components have charge densities that correspond to the insulating x = 0 and metallic x ~ 0.5 states, respectively, and that the new electronic states arise from the metallic component. Our results indicate that the doping-induced insulator-metal transition in Y 1-x Ca x TiO 3 is indeed percolative in nature, and thus of inherent first-order character.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Glass Additive and Subtractive Manufacturing of a Fiber Optic Rotary Encoder for Downhole Pressure Sensing

This article presents a fiber optic rotary encoder-based pressure sensor for downhole applications. The rotary encoder, which is composed of an encoding pad and an all-glass optical fiber sensing head, converts the rotation angles of a pressure transducer to digital codes. The optical fiber only serves as the telemetry channel to directly transmit the data in digital format such that the environmental temperature influence and the long-time drift are minimized. The glass additive and subtractive manufacturing (ASM) techniques are used to embed the multichannel optical fibers into a bulk-fused silica glass substrate. Because the fused silica glass shares a similar material property to the optical fiber (e.g., thermal expansion coefficient), the optical fiber sensing head is well sealed and fixed even at an elevated temperature. The picosecond laser blackening technique is used to fabricate the high reflectivity contrast encoding pad with high accuracy. Here, the proposed pressure sensor was manufactured and experimentally verified to have a signal-to-noise ratio (SNR) of 23 dB and a linear pressure response with a root-mean-square error (RMSE) of 0.37. During the 400-h 250 °C long-term stability test, there was no digital code variation. In addition, a mathematical model to study the relationships between the sensor’s performances and design parameters was established. According to the model, a 12-bit encoder (0.02% pressure sensitivity) can be achieved with a radius of 20 mm.

02 PETROLEUM↗
DOE OSTI2020

BEPAM Model Code and CABBI Simulation Results for "Assessing the Additional Carbon Savings with Biofuel"

This dataset consists of various input data that are used in the GAMS model. All the data are in the format of .inc which can be read within GAMS or Notepad. Main data sources include: acreage data (acre), crop budget data ($/acre), crop yield data (e.g. bushel/acre), Soil carbon sequestration data (KgCO2/ha/yr). Model details can be found in the "Assessing the Additional Carbon Savings with Biofuel" and GAMS model package. ## File Description (1) GAMS Model.zip: This includes all the input files and scripts for running the model (2) Table*.csv: These files include the data from the tables in the manuscript (3) Figure2_3_4.csv: This contains the data used to create the figures in the manuscript (4) BaselineResults.csv: This includes a summary of the model results. (5) SensitivityResults_*.csv: Model results from the various sensitivity analyses performed (6) LUC_emission.csv: land use change emissions by crop reporting district for changes of pasturelands to annual crops.

Anticipated baseline approach↗
DOE OSTI2026

Enhanced stability and ordering of 2D MnBi2Se2Te2

This dataset includes density functional theory and quantum Monte Carlo calculations on MnBi(Se(1-x)Te(x))4 system for its phase stability and defect formation energies. The data supports publication "Increased Defect Resistance and Ordering in MnBi2(Se(1–x)Te(x))4 via Accurate Diffusion Monte Carlo" (https://doi.org/10.1021/acs.jpcc.5c04299).

36 MATERIALS SCIENCE↗
DOE OSTI2021

UNH TDP - ADCP Raw Data and Processing Scripts - Fall 2021

This submission contains raw Acoustic Doppler Current Profiler (ADCP) data and processing scripts associated with MHKDR submission 394 (UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary, DOI: 10.15473/1973860) from the University of New Hampshire and Atlantic Marine Energy Center (AMEC) turbine deployment platform. The user is directed to the MHKDR submission 394 for relevant context and detail of this deployment; see link below. The 394_READ_ME file here provides the description from that submission for quick reference. The READ_ME file for this specific instrument from the 394 submission is also available here. This submission contains a zipped folder structure containing raw data in its original format and MATLAB (2019a) processing scripts used to process and manipulate the data into its final form. The final data products are submitted in the 394 submission.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

UNH TDP - ADV Raw Data and Processing Scripts - Fall 2021

This submission contains raw Acoustic Doppler Velocimeter (ADV) data and processing scripts associated with MHKDR submission 394 (UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary, DOI: 10.15473/1973860) from the University of New Hampshire and Atlantic Marine Energy Center (AMEC) turbine deployment platform. The user is directed to the MHKDR submission 394 for relevant context and detail of this deployment; see link below. The 394_READ_ME file here provides the description from that submission for quick reference. The READ_ME file for this specific instrument from the 394 submission is also available here. This submission contains a zipped folder structure containing raw data in its original format and MATLAB (2019a) processing scripts used to process and manipulate the data into its final form. The final data products are submitted in the 394 submission.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

UNH TDP - Voltsys Raw Data and Processing Scripts - Fall 2021

This submission contains raw Voltsys rectifier data and processing scripts associated with MHKDR submission 394 (UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary, DOI: 10.15473/1973860) from the University of New Hampshire and Atlantic Marine Energy Center (AMEC) turbine deployment platform. The user is directed to the MHKDR submission 394 for relevant context and detail of this deployment; see link below. The 394_READ_ME file here provides the description from that submission for quick reference. The READ_ME file for this specific instrument from the 394 submission is also available here. This submission contains a zipped folder structure containing raw data in its original format and MATLAB (2019a) processing scripts used to process and manipulate the data into its final form. The final data products are submitted in the 394 submission.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

UNH TDP - Shark Meter Raw Data and Processing Scripts - Fall 2021

This submission contains raw Shark Power Meter data and processing scripts associated with MHKDR submission 394 (UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary, DOI: 10.15473/1973860) from the University of New Hampshire and Atlantic Marine Energy Center (AMEC) turbine deployment platform. The user is directed to the MHKDR submission 394 for relevant context and detail of this deployment; see link below. The 394_READ_ME file here provides the description from that submission for quick reference. The READ_ME file for this specific instrument from the 394 submission is also available here. This submission contains a zipped folder structure containing raw data in its original format and MATLAB (2019a) processing scripts used to process and manipulate the data into its final form. The final data products are submitted in the 394 submission.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

UNH TDP - IMU Raw Data and Processing Scripts - Fall 2021

This submission contains raw Yost IMU (Inertial Measurement Unit) data and processing scripts associated with MHKDR submission 394 (UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary, DOI: 10.15473/1973860) from the University of New Hampshire and Atlantic Marine Energy Center (AMEC) turbine deployment platform. The user is directed to the MHKDR submission 394 for relevant context and detail of this deployment; see link below. The 394_READ_ME file here provides the description from that submission for quick reference. The READ_ME file for this specific instrument from the 394 submission is also available here. This submission contains a zipped folder structure containing raw data in its original format and MATLAB (2019a) processing scripts used to process and manipulate the data into its final form. The final data products are submitted in the 394 submission.

16 TIDAL AND WAVE POWER↗