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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Polyethylene Furanoate ( PEF ) Production Using Nanowire Based Super Acid Catalysts

ABSTRACT In this article, bioplastic polyethylene furanoate (PEF) is synthesized using polycondensation of 2,5‐furandicarboxylic acid and ethylene glycol at a temperature of 220°C using a solid nanowire based super‐acid catalyst. The super acid catalyst is made by phosphating titania nanowires. Specifically, the reactions resulted in over 90% FDCA conversion and 85% PEF yield in a short period of 3 h using superacid catalysts at a loading of < 1% by wt. The mechanical properties of PEF, including glass transition temperature (84°C), melting point (210°C), and crystallinity (1.48 g/cm 3 ), demonstrate the high quality of the PEF produced. Barocaloric properties of resulting PEF polymers are also studied which show promise.

Kannapu, Hari Prasad Reddy [Advanced Energy Materi↗
DOE OSTI2024

Oleaginous Yeast Biology Elucidated With Comparative Transcriptomics

ABSTRACT Extremophilic yeasts have favorable metabolic and tolerance traits for biomanufacturing‐ like lipid biosynthesis, flavinogenesis, and halotolerance – yet the connection between these favorable phenotypes and strain genotype is not well understood. To this end, this study compares the phenotypes and gene expression patterns of biotechnologically relevant yeasts Yarrowia lipolytica , Debaryomyces hansenii , and Debaryomyces subglobosus grown under nitrogen starvation, iron starvation, and salt stress. To analyze the large data set across species and conditions, two approaches were used: a “network‐first” approach where a generalized metabolic network serves as a scaffold for mapping genes and a “cluster‐first” approach where unsupervised machine learning co‐expression analysis clusters genes. Both approaches provide insight into strain behavior. The network‐first approach corroborates that Yarrowia upregulates lipid biosynthesis during nitrogen starvation and provides new evidence that riboflavin overproduction in Debaryomyces yeasts is overflow metabolism that is routed to flavin cofactor production under salt stress. The cluster‐first approach does not rely on annotation; therefore, the coexpression analysis can identify known and novel genes involved in stress responses, mainly transcription factors and transporters. Therefore, this work links the genotype to the phenotype of biotechnologically relevant yeasts and demonstrates the utility of complementary computational approaches to gain insight from transcriptomics data across species and conditions.

Weintraub, Sarah J. [Department of Bioinformatics ↗
DOE OSTI2025

Orientation microscopy–assisted grain boundary analysis for protonic ceramic cell electrolytes

Abstract Grain boundaries in protonic ceramic cell (PCC) electrolytes hinder proton transport, reducing interfacial conductivity. In multicomponent PCC electrolytes, the inclusion of sintering aids further accentuates the complexity of grain boundaries. In this study, we synthesize nanocrystalline BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3− δ thin films via pulsed laser deposition and analyze their grain boundary character distributions using orientation data collected by precession electron diffraction technique. The results reveal an anisotropic distribution of grain boundary characters, with notably high populations of 180°‐tilt and twist grain boundaries. These findings provide critical insights into identifying the predominant grain boundaries in this PCC electrolyte material, assessing the vast five‐dimensional grain boundary space.

Patel, Sooraj [School of Aerospace and Mechanical ↗
DOE OSTI2020

High-pressure ignition delay time measurements of a four-component gasoline surrogate and its high-level blends with ethanol and methyl acetate

Ignition delay times of a gasoline surrogate (iso-octane/toluene/n-heptane/1-hexene at 55/25/15/5% by liquid volume, developed in McCormick et al. 2017) with high-level bioblendstock-gasoline surrogate blends (50% and 85% biofuel by liquid volume of each ethanol and methyl acetate) were collected behind reflected shock waves. Post-reflected-shock temperatures ranged from 968 to 1361 K at pressures of about 4, 10, 25, and 50 atm. Data were collected for real fuel–air mixtures at fuel lean and stoichiometric conditions (φ = 0.5, 1.0) with focus on the more-practical, fuel-lean conditions. Ignition delay times were measured from OH* chemiluminescence around 307 nm using an endwall diagnostic. The RON and MON of the surrogate were 90.3 and 84.7, respectively. Ethanol was chosen due to its wide use in flex-fuel vehicles and availability, while also providing an increased octane rating. Methyl acetate was chosen for its especially high octane rating to investigate the effect of an extreme case. To validate the gasoline surrogate, the data are compared to real gasoline (RD387) and several gasoline surrogate experiments from the literature. Using the wide range of pressures studied, the gasoline surrogate’s pressure dependence was quantified to account for test-to-test variations using regression analysis. Similarly, a global correlation for gasoline and its surrogates was developed using all available data from the literature. Two modern chemical kinetics models targeting gasoline and its surrogates are compared to the ignition delay time measurements. These new high-pressure, high-bioblendstock concentration tests provide required chemical kinetic data for optimizing fuel and engine design.

42 ENGINEERING↗
DOE OSTI2024

Solvent-mediated carboxylic acid diammonium spacer for synthesizing FA-based 2D Dion–Jacobson perovskites toward efficient solar cells

Two-dimensional (2D) perovskites are promising for photovoltaic applications due to their outstanding optical properties and better environmental stability compared to three-dimensional (3D) perovskites. Unlike 2D Ruddlesden–Popper (RP) perovskites, which use monovalent ammonium spacers, Dion–Jacobson (DJ) perovskites employ divalent organic spacers that enhance structural stability by mitigating weak van der Waals interactions. However, the random phase distribution and disorder crystal orientation in 2D DJ perovskites create deep quantum wells, hindering charge transfer and reducing short-circuit current density (J SC ) and overall photovoltaic performance. This study introduces an organic diammonium, 1,4-butanediamine diacetate (BDAAc 2 ), to replace the traditional halide spacer 1,4-butanediamine iodide (BDADI 2 ). This substitution regulates perovskites crystallization dynamics, reducing compositional disorder and random phase distribution, thus improving the quality of the perovskite films. The robust coordination interactions between BDAAc 2 and the perovskite inorganic framework lead to an ordered [PbX 6 ] 4− arrangement, suppressing the formation of complex intermediate phases and significantly enhancing δ phase crystallinity in the intermediate film. This results in a high yield of high-quality α phase. Consequently, the resulting 2D DJ perovskite solar cells based on BDAFA 3 Pb 4 (I 0.9 Br 0.1 ) 13 achieve a higher power conversion efficiency of 16.41% and an elevated J SC of 20.46 mA cm −2 .

14 SOLAR ENERGY↗
DOE OSTI2025

Direct Observations of Solute Dispersion in Rocks With Distinct Degree of Sub‐Micron Porosity

Abstract The transport of chemical species in rocks is affected by their structural heterogeneity to yield a wide spectrum of local solute concentrations. To quantify such imperfect mixing, advanced methodologies are needed that augment the traditional breakthrough curve analysis by probing solute concentration within the fluids locally. Here, we demonstrate the application of asynchronous, multimodality imaging by X‐ray computed tomography (XCT) and positron emission tomography (PET) to the study of passive tracer experiments in laboratory rock cores. The four‐dimensional concentration maps measured by PET reveal specific signatures of the transport process, which we have quantified using fundamental measures of mixing and spreading. We observe that the extent of solute spreading correlate strongly with the strength of subcore‐scale porosity heterogeneity measured by XCT, while dilution is enhanced in rocks containing substantial sub‐micron porosity. We observe that the analysis of different metrics is necessary, as they can differ in their sensitivity to the strength and forms of heterogeneity. The multimodality imaging approach is uniquely suited to probe the fundamental difference between spreading and mixing in heterogeneous media. We propose that when multi‐dimensional data is available, mixing and spreading can be independently quantified using the same metric. We also demonstrate that one‐dimensional transport models have limited predictive ability toward the internal evolution of the solute concentration, when the model is solely calibrated against the effluent breakthrough curves. The data set generated in this study can be used to build realistic digital rock models and to benchmark transport simulations that account deterministically for rock property heterogeneity.

Kurotori, Takeshi [Department of Chemical Engineer↗
DOE OSTI2023

Dynamic and reversible transformations of subnanometre-sized palladium on ceria for efficient methane removal

Reversibly adjusting the active structures of supported metal catalysts in response to dynamic working conditions has long been pursued. Here we report the reaction-environment-modulated transformations of subnanometre-sized Pd on CeO 2 for efficient methane removal, leveraging the reaction environments at different stages of automotive exhaust aftertreatment. During the cold start of vehicles, inactive Pd 1 single atoms are readily transformed into PdO $x$ subnanometre clusters by CO even at room temperature with excess O 2 , resulting in boosted low-temperature CH 4 oxidation. At elevated temperatures, dispersion of PdO $x$ cluster into Pd 1 against metal sintering renders outstanding hydrothermal stability to the catalyst, to be activated during the next vehicle start. Combined experimental and computational studies elucidate the dynamically evolved Pd speciation on CeO 2 at an atomic level. In conclusion, modulating the reversible nature of supported metals helps overcome the long-existing trade-off between low-temperature activity and high-temperature stability, also providing a new paradigm for designing intelligent catalysts that brings single-atom/cluster catalysts closer to real applications.

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

Bio‐Inspired In Situ Tuning of the Hydrophobic Environment Around Catalytically Active Organic Ligand‐Stabilized Ruthenium Nanoparticles

Abstract The organic ligand environment surrounding enzymatic and homogeneous catalytic active sites often determines catalytic activity. Ruthenium nanoparticles, ≤1 nm in diameter, are synthesized using monodentate thiol, monodentate phosphine, and bidentate bisphosphine ligands. Even though some of the ruthenium surface is blocked by the ligands, catalytic activity is still observed for CO oxidation and H 2 O 2 decomposition. All three ligand‐stabilized ruthenium nanoparticles have similar CO oxidation rates; however, the bisphosphine‐stabilized Ru nanoparticles are approximately 2.5 times less active than the monothiol‐stabilized and monophosphine‐stabilized ruthenium nanoparticles for H 2 O 2 decomposition. It is observed that the organic ligand environment is modulated in situ during nanoparticle synthesis via partial oxidation of the bisphosphine as confirmed by 31 P NMR measurements. We hypothesize that bisphosphine‐bound Ru nanoparticles consist of a Ru core with some of the ligands bound in a monodentate manner where the other P atom is oxidized and not bound to the Ru surface leading to a thicker hydrophobic layer around the Ru nanoparticles. The increase in hydrophobicity is confirmed via contact angle and zeta potential measurements. H 2 O 2 decomposition rates are known to decrease with increasing hydrophobicity, and this work illustrates a pathway for increasing hydrophobicity in situ using ligand‐bound metallic nanoparticles.

Sufyan, Sayed Abu [Department of Chemical Engineer↗
DOE OSTI2025

Approaching the Lower Temporal Limit of Laser‐Produced Plasma Sources for Table‐Top Soft X‐Ray NEXAFS Measurements

Abstract The increasing popularity of time‐resolved X‐ray absorption measurements for understanding dynamics in molecular and material systems has led to many advances in table‐top sources for pulsed X‐rays. We report on a table‐top laser‐produced plasma (LPP) source that can perform soft X‐ray (SXR), near‐edge X‐ray absorption fine structure (NEXAFS) measurements using a laser source with 23 ps pulse duration. The spectrometer's key specifications, such as brilliance, resolution, and stability, are characterized against the more commonly used longer‐pulse‐duration LPP sources. The 23 ps laser produced approximately an order of magnitude weaker SXR flux than the 8 ns laser for a higher power density due to the smaller total energy absorbed by the plasma. The increased repetition rate, as well as the use of a high line‐density X‐grating, and a self‐referencing scheme still allowed for NEXAFS measurements of Si 3 N 4 and TiO 2 thin films with 2.5 minute acquisition times, a resolving power of E/ΔE=424, and a signal‐to‐noise ratio of 100. It was observed that degradation of the gas jet nozzle led to long‐term instability of the source, which can be remediated using alternative nozzle designs. This work demonstrates the feasibility of achieving higher temporal resolution in future time‐resolved X‐ray absorption measurements using table‐top LPP sources.

Nimlos, Danika [Division of Chemistry and Chemical↗