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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Six Machine-Learning Methods for Predicting Hospital-Stay Duration for Patients with Sepsis: A Comparative Study

Sepsis is a life-threatening medical condition that, if not treated promptly, can result in tissue damage, organ failure, and death. According to the Centers for Disease Control, about 270,000 individuals die of sepsis in the US each year. Further, sepsis expenditures accounted for 13% of total US hospital costs in 2013, totaling more than $24 billion. Our project objectives were to determine if Machine Learning algorithms could reliably predict hospital stay duration for patients with sepsis. The data set we used has been de-identified and is freely available through the BupaR package. The data includes 1050 cases, 15214 events, and 16 types of actions related to sepsis patient care. First, we used process mining to determine how long each patient was in the hospital. Using BupaR’s functions, we created several process model graphs. These process models depict the movement of patients at a hospital and provide duration data for each patent case. Second, we identified outlier data and created two dataset versions: one with and one without outliers. We then applied the following analysis methods: Linear Regression, Random Forest, K-Nearest Neighbors, Neural Networks, XGBoost, and lightGBM. We compared the model validations for the six machine learning models using the same data-splitting method. We found that the XGBoost model had the best prediction accuracy of 73.9 percent for cases with outliers, and 79 percent for cases without outliers. We also found that the lightGBM model had the lowest mean absolute error between prediction and actual duration in days with 3.66 days for the case with outliers, and 2.4 days for the case without outliers. These two models outperformed the other four models. This work will be enhanced in the future by exploring new prediction algorithms and comparing them with the results of this study.

Chen, Lingtao↗
DOE OSTI2020

Phonon-induced near-field resonances in multiferroic BiFeO 3 thin films at infrared and THz wavelengths

Multiferroic BiFeO$_3$ (BFO) shows several phonon modes at infrared (IR) to THz energies, which are expected to carry information on any sample property coupled to crystal lattice vibrations. While macroscopic IR studies of BFO are often limited by single-crystal size, scattering-type scanning near-field optical microscopy (s-SNOM) allows for IR thin film spectroscopy of nanoscopic probing volumes with negligible direct substrate contribution to the optical signal. In fact, polaritons such as phonon polaritons of BFO introduce a resonant tip–sample coupling in s-SNOM, leading to both stronger signals and enhanced sensitivity to local material properties. Here in this paper, we explore the near-field response of BFO thin films at three consecutive resonances (centered around 5 THz, 13 THz, and 16 THz), by combining s-SNOM with a free-electron laser. We study the dependence of these near-field resonances on both the wavelength and tip–sample distance. Enabled by the broad spectral range of the measurement, we probe phonon modes connected to the predominant motion of either the bismuth or oxygen ions. Therefore, we propose s-SNOM at multiple near-field resonances as a versatile and very sensitive tool for the simultaneous investigation of various sample properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Depth-Resolved X-Ray Nanoimaging of Coherent and Incoherent Energy Transport in Silicon Carbide

Understanding lattice dynamics is crucial for optimizing the process of creating functional structures, such as laser writing of color-center defects. However, existing structural probes have difficulty measuring structural dynamics with submicrometer depth sensitivity. Here, in this study, a depth-resolved ultrafast X-ray nanodiffraction technique is developed to track the lattice dynamics of silicon carbide (SiC) in three dimensions. Upon laser excitation of an aluminum layer that acts as a heat and strain transducer, a specular Bragg peak of SiC shows an overall increase in the X-ray diffraction intensity rather than a peak shift. The relaxation dynamics of the increased intensity are significantly different when probed on and off the Bragg peak. The fast subnanosecond relaxation probed at the maximum of the Bragg peak is a result of the propagation of a coherent strain wave along the depth direction, while a slow relaxation probed at the wings of the Bragg peak reflects a localized incoherent lattice heating. To further visualize these processes, spatiotemporal maps were obtained by scanning the relative position and delay between the laser pump and X-ray probe beams, which capture the propagation of the strain wave, as well as a stationary structural distortion close to the aluminum/SiC interface. These depth-resolved structural measurements disentangle energy dissipation mechanisms in laser-excited SiC, and they open opportunities for finer control of, for example, the formation of optically addressable defect complexes central to quantum information applications.

X-ray nanodiffraction↗
DOE OSTI2026

A STUDY OF SHORT-RANGE CORRELATED PAIR FORMATION MECHANISMS

Short-Range Correlations (SRCs) refers to pairs of nucleons that are temporary high density fluctuations with high relative momenta and lower center-of-mass momenta com pared to the nuclear Fermi momentum (kF). SRCs account for 20–25% of the nucleons in medium to heavy nuclei, make up essentially all nucleons with momentum greater than kF, and contribute most of the kinetic energy carried by nucleons in nuclei. The existing semi-inclusive and exclusive measurements only cover a handful of light nu clei or heavy elements. This does not allow for a systematic study of the dependence of SRC pairs on nuclear mass and proton-neutron asymmetry. It also does not allow for insights into SRC pairing mechanisms. Therefore, we systematically studied the individual probabilities for finding SRC protons in symmetric and neutron-rich asymmetric nuclei d, 9Be, 10B, 11B, 12C, 40Ca, 48Ca, 54Fe, and 197Au. We measured the (e,e'p) reaction in kinematics dominated by scattering off mean-field nucleons (k = kF) and nucleons in SRC pairs (k = kF) at the Thomas Jefferson National Accelerator Facility (JLab) in Hall C of the Continuous Electron Beam Accelerator Facility (CEBAF) in the Fall of 2022. The measured results were used to determine the SRC pairing probabilities for protons to examine how pairing depends on nuclear mass, proton-neutron asymmetry, and nuclear shell structure. The extracted cross-section ratios were also compared to theoretical calculations. We found that SRC pair formation depends more on the nuclear shell structure with sharp increases locally within the general trend of a slower increase with larger A. We also found that intra-shell pairing has a much larger influence than inter-shell pairing. Comparisons to theory suggest that angular momentum selection rules are important to SRC pair formation and can provide new constraints for new theoretical models.

Swan, Noah [Old Dominion Univ., Norfolk, VA (Unite↗
DOE OSTI2024

The science case for an intermediate energy advanced and novel accelerator linear collider facility

It is widely accepted that the next lepton collider beyond a Higgs factory would require center-of-mass energy of the order of up to 15 TeV. Since, given reasonable space and cost restrictions, conventional accelerator technology reaches its limits near this energy, high-gradient advanced acceleration concepts are attractive. Advanced and novel accelerators (ANAs) are leading candidates due to their ability to produce acceleration gradients on the order of 1–100 GV/m, leading to compact acceleration facilities. However, intermediate energy facilities (IEF) are required to test the critical technology elements on the way towards multi-TeV-class colliders. Here a science case for a 20–100 GeV center-of-mass energy ANA-based lepton collider that can be a candidate for an intermediate energy facility is presented. The IEF can provide numerous opportunities for high energy physics studies including precision Quantum Chromodynamics and Beyond the Standard Model physics measurements, investigation of charged particle interactions with extreme electromagnetic fields, and exploring muon and proton beam acceleration. Possible applications of this collider include the studies of γγ and electron beam-fixed target/beamdump collider designs. Thus, the goal of the proposed IEF is to both carry out particle physics measurements in the 20-100 GeV ranges as well as to serve as an ANA demonstrator facility.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

An atomistic study connecting underlying dislocation behavior with superior mechanical properties of NiCoCr medium entropy alloy

NiCoCr-based medium-entropy alloy (MEA) with a simple face-centered cubic crystal phase exhibits excellent mechanical properties, often attributed to the synergy of multiple deformation mechanisms. However, the atomistic origin of their outstanding mechanical response, including microstructural evolution and dislocation behavior under varying strain-rates and orientation, remains unclear. In this work, we employ large-scale molecular dynamics (MD) simulations to investigate the changes in deformation mechanisms along three distinct orientations ([110], [111], [100]) under varying strain rates (1 ×10 8 /sec, 1 ×10 10 /sec, 1 ×10 12 /sec) in the NiCoCr MEA. The presence of the stair-rod and the Shockley partial dislocations under uniaxial tensile strain are found to play a key role in the formation of deformation twinning and ε-martensite, which positively correlates with strain-rate dependent dislocation analysis. These findings further establish the role of the dislocations in controlling the superior mechanical response and excellent fracture toughness of the NiCoCr MEA. Systematic transmission-electron microscopy tests performed on the [111]-oriented crystals, deformed at different strain levels, at room temperature provide clear evidence of both the extended stacking-fault and the stair rods, confirming the predicted microstructural features. Finally, this study offers key insights into the complex nucleation mechanisms of deformation twinning and ε-martensite, such as twinning – and transformation–induced plasticity (TWIP-TRIP), providing valuable guidelines for studying similar material classes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tuning optical properties and local lone-pair off-centering in “hollow” FA 1− x { en } x Pb η−y Sn y Br 3 perovskites

Hollow metal halide perovskites, while a relatively recent discovery, have already been shown to push the boundaries of tuneability within an inherently limited compositional space. Here, we further expand our knowledge of these complex materials demonstrating the ability to control optical properties and local structure, notably lone-pair induced off-centering. We focus on the mixed metal FA 1−x en x Pb η−y Sn y Br 3 hollow perovskites. These compounds have wide ranging optical gaps from 1.9 eV (deep red) to 2.6 eV (light yellow), combining the anomalous bandgap red-shifting of Pb/Sn mixing with the blue-shifting effects of the organic substitution. Average and local structural studies employing single crystal X-ray diffraction and total X-ray scattering pair distribution function analyses respectively suggest strong incoherent off-centering distortions that are locally correlated with Sn concentration. The inclusion of ethylenediammonium dications appears to regulate metal off-centering, opening new opportunities of research into this phenomenon.

Balvanz, Adam [Northwestern University, Evanston, ↗
DOE OSTI2024

Overexpression of RuBisCO form I and II genes in Rhodopseudomonas palustris TIE-1 augments polyhydroxyalkanoate production heterotrophically and autotrophically

ABSTRACT With the rising demand for sustainable renewable resources, microorganisms capable of producing bioproducts such as bioplastics are attractive. While many bioproduction systems are well-studied in model organisms, investigating non-model organisms is essential to expand the field and utilize metabolically versatile strains. This investigation centers on Rhodopseudomonas palustris TIE-1, a purple non-sulfur bacterium capable of producing bioplastics. To increase bioplastic production, genes encoding the putative regulatory protein PhaR and the depolymerase PhaZ of the polyhydroxyalkanoate (PHA) biosynthesis pathway were deleted. Genes associated with pathways that might compete with PHA production, specifically those linked to glycogen production and nitrogen fixation, were deleted. Additionally, RuBisCO form I and II genes were integrated into TIE-1’s genome by a phage integration system, developed in this study. Our results show that deletion of phaR increases PHA production when TIE-1 is grown photoheterotrophically with butyrate and ammonium chloride (NH 4 Cl). Mutants unable to produce glycogen or fix nitrogen show increased PHA production under photoautotrophic growth with hydrogen and NH 4 Cl. The most significant increase in PHA production was observed when RuBisCO form I and form I & II genes were overexpressed, five times under photoheterotrophy with butyrate, two times with hydrogen and NH 4 Cl, and two times under photoelectrotrophic growth with N 2 . In summary, inserting copies of RuBisCO genes into the TIE-1 genome is a more effective strategy than deleting competing pathways to increase PHA production in TIE-1. The successful use of the phage integration system opens numerous opportunities for synthetic biology in TIE-1. IMPORTANCE Our planet has been burdened by pollution resulting from the extensive use of petroleum-derived plastics for the last few decades. Since the discovery of biodegradable plastic alternatives, concerted efforts have been made to enhance their bioproduction. The versatile microorganism Rhodopseudomonas palustris TIE-1 (TIE-1) stands out as a promising candidate for bioplastic synthesis, owing to its ability to use multiple electron sources, fix the greenhouse gas CO 2 , and use light as an energy source. Two categories of strains were meticulously designed from the TIE-1 wild-type to augment the production of polyhydroxyalkanoate (PHA), one such bioplastic produced. The first group includes mutants carrying a deletion of the phaR or phaZ genes in the PHA pathway, and those lacking potential competitive carbon and energy sinks to the PHA pathway (namely, glycogen biosynthesis and nitrogen fixation). The second group comprises TIE-1 strains that overexpress RuBisCO form I or form I & II genes inserted via a phage integration system. By studying numerous metabolic mutants and overexpression strains, we conclude that genetic modifications in the environmental microbe TIE-1 can improve PHA production. When combined with other approaches (such as reactor design, use of microbial consortia, and different feedstocks), genetic and metabolic manipulations of purple nonsulfur bacteria like TIE-1 are essential for replacing petroleum-derived plastics with biodegradable plastics like PHA.

Ranaivoarisoa, Tahina Onina↗
DOE OSTI2026

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes

The light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for understanding its structure–function relationship and can be utilized for the design of artificial light harvesting systems. To this end, we conducted comprehensive computational investigation of the dynamical and statistical nature of electronic excited states of pigment molecules in a natural LH2 complex with 9-fold symmetry and its two non-natural in silico analogues with 6- and 12-fold symmetries. To ensure reliable and efficient all-atomistic molecular dynamics simulations, we combined a well established interpolation approach for the construction of the potential energy surface with a neural network machine learning approach. Outcomes of these calculations clarify that non-natural forms of LH2-type complexes have significantly larger quasistatic disorder than those for the natural one. In addition, non-natural systems have more disruptions of the hydrogen bonding, underscoring its crucial role for reducing the disorder. On the other hand, local environmental dynamics are relatively insensitive to the structural changes although there is moderate enhancement in the anharmonic or interatomic components for the synthetic ones. These findings based on all-atomistic simulations provide direct computational evidence that the structure and sizes of natural LH2 complexes are designed to minimize the energetic disorder. We analyze quantitative implications of these for the energy transferring capability of the LH2 complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mechanistic insight into the active centers of single/dual-atom Ni/Fe-based oxygen electrocatalysts

Single-atom catalysts with maximum metal utilization efficiency show great potential for sustainable catalytic applications and fundamental mechanistic studies. We here provide a convenient molecular tailoring strategy based on graphitic carbon nitride as support for the rational design of single-site and dual-site single-atom catalysts. Catalysts with single Fe sites exhibit impressive oxygen reduction reaction activity with a half-wave potential of 0.89 V vs. RHE. We find that the single Ni sites are favorable to promote the key structural reconstruction into bridging Ni-O-Fe bonds in dual-site NiFe SAC. Meanwhile, the newly formed Ni-O-Fe bonds create spin channels for electron transfer, resulting in a significant improvement of the oxygen evolution reaction activity with an overpotential of 270 mV at 10 mA cm –2 . We further reveal that the water oxidation reaction follows a dual-site pathway through the deprotonation of *OH at both Ni and Fe sites, leading to the formation of bridging O 2 atop the Ni-O-Fe sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Itinerant G-type antiferromagnet SrCr 2 As 2 studied by magnetization, heat capacity, electrical resistivity, and NMR measurements

Here, the physical properties of itinerant antiferromagnetic (AFM) SrCr 2 As 2 with body-centered tetragonal ThCr 2 Si 2 structure were investigated in single crystalline and polycrystalline forms by electrical resistivity ρ, heat capacity C p , magnetic susceptibility χ versus temperature T, and magnetization M versus applied magnetic field H isotherm measurements as well as 75 As and 53 Cr nuclear magnetic resonance (NMR) measurements in the wide temperature range T = 1.6–900 K. From the χ(T) and 75 As NMR measurements, the G-type AFM state below T N = 615(15) K has been determined, consistent with the previous neutron-diffraction measurements. Direct evidence of magnetic ordering of the Cr spins was shown by the observation of the 53 Cr NMR spectrum under H = 0. From the χ( T) measurements on single-crystal SrCr 2 As 2 under the two different magnetic field directions H|| ab and H || c in the AFM state, the Cr ordered moments are shown to align along the c axis in the G-type AFM state. The metallic state is directly evidenced by the ρ, C p , and NMR measurements, and the density of states at the Fermi energy $\mathscr{D}$(E F ) in the AFM state is estimated to be 7.53 states/eV f.u. for both spin directions which is almost twice the bare $\mathscr{D}$(E F ) estimated from first-principles calculations, suggesting an enhancement of the conduction-carrier mass by a factor of two in the AFM state. The $\mathscr{D}$(E F ) is found to be nearly constant below at least 100 K and is independent of H. The ρ(T) is found to show T-linear behavior above T N and exhibits positive curvature below T N where significant loss of spin-disorder scattering upon magnetic ordering is observed. The resistivity anisotropy of the compound remains moderate ρ c /ρ a ~ 9 through most of the magnetically ordered phase but shows a rapid increase below 50 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ultra-Low Viscosity and High Magnetic Susceptibility Magnetic Ionic Liquids Featuring Functionalized Diglycolic Acid Ester Rare-Earth and Transition Metal Chelates

Magnetic ionic liquids (MILs) comprise a subcategory of ionic liquids (ILs) and contain a paramagnetic metal center allowing them to be readily manipulated by an external magnetic field. While MILs are popularly employed as solvents in catalysis, separations, and organic synthesis, most low viscosity combinations possess a hydrophilic character that limits their use in aqueous matrices. To date, no study has reported the synthesis and characterization of hydrophobic MILs with viscosities similar to those of hydrophilic MILs and organic solvents while simultaneously exhibiting enhanced magnetic and thermal properties. In this study, diglycolic acid esters are employed as ligands to chelate with paramagnetic metals to produce cations that are paired with metal chelates composed of hexafluoroacetylacetonate ligands to form MILs incorporating multiple metal centers in the cation and anion. Viscosity values below 31.6 cP were obtained for these solvents, the lowest ever reported for hydrophobic MILs. Solubilities in nonpolar solvents such as benzene were observed to be as high as 50% (w/v) MIL-to-solvent ratio while being insoluble in water at concentrations as low as 0.01% (w/v). Effective paramagnetic moment values for these solvents ranged from 5.33 to 15.56 Bohr magnetons (μB), with mixed metal MILs containing multiple lanthanides in the anion generally offering higher magnetic susceptibilities. MILs composed of ligands containing octyl substituents were found to possess thermal stabilities up to 190 °C. The synthetic strategies explored in this study exploit the highly tunable nature of the employed cation and anion pairs to design versatile ultra-low viscosity magnetoactive solvents that possess tremendous potential and applicability in liquid–liquid separation systems, catalysis, and microfluidics where the mechanical movement of the solvent can be easily facilitated using electromagnets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Upper-Tropospheric Troughs and North American Monsoon Rainfall in a Long-Term Track Dataset

The North American monsoon is frequently affected by transient, propagating upper tropospheric vorticity anomalies. Sometimes called Tropical Upper-Tropospheric Troughs (TUTTs), these features have been claimed to episodically enhance monsoon rainfall. Here, we track long-lived TUTTs in 40 years of reanalysis data, producing composites and case studies from 340 TUTTs which last, on average, 7 days as they move westward across the North American monsoon region. TUTTs are thought to form from midlatitude Rossby wave breaking; case studies from our dataset support this theory. TUTTs move westward within the easterly upper-level flow in which they are embedded. In vortex-centered composites along the full tracks of long-lived TUTTs, here, we find no detectable increase in rainfall within the main TUTT circulation. Instead, negative precipitation anomalies lie within about 500 km of the TUTT center. Quasi-geostrophic ascent occurs in the southeast quadrant of TUTTs but is confined to the upper troposphere and does not appear to interact with precipitation. Positive anomalies of ascent and rainfall occur south and southeast of TUTTs but lie outside the main TUTT vortex, perhaps indicating concurrent variations in nearby climatological precipitation maxima. In contrast with previous case studies and subjective analyses that showed TUTTs enhance precipitation in parts of northwestern Mexico, our composites along the tracks of long-lived TUTTs portray these systems, to first order, as strong vorticity anomalies trapped in the upper troposphere that interact only weakly and indirectly with precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Modeling Large Dust Aerosols in the Community Earth System Model Version 2 (CESM2)

Dust aerosols have a wide size distribution from less than 0.1 to over 100 μm and dominate Earth's atmospheric aerosol mass. However, most Earth system models (ESMs) inadequately represent dust aerosols larger than 10 μm in diameter, limiting the accuracy of the simulated dust cycle and climate impacts. Here, we introduce a new modeling framework that captures the full observed size distribution of dust aerosols, incorporating recent advances into a mineral-resolved version of the Community ESM, while addressing known issues in previous versions. Comprehensive evaluation against diverse observations of bulk dust and component minerals demonstrates that the model reproduces the observed dust cycle across particle sizes. Incorporating the previously unrepresented large-dust fractions substantially alters dust budget estimates, highlighting potential changes in simulated climate impacts and underscoring the importance of comprehensive size-resolved dust modeling. Despite these advancements, uncertainties persist. Our results indicate that a size-dependent reduction in settling velocity is required to reproduce the observed dust size distribution downwind of source regions. Specifically, in the new model, the gravitational settling velocity of dust particles larger than 10 μm in diameter must be reduced by as much as 85% to achieve agreement with observations. This empirical reduction serves as a constraint on physics-based models of dust settling. Future developments should address misrepresented physical processes that hinder accurate modeling of the large dust aerosol transport. Expanding observational data sets covering the full-size distribution is also essential to better constrain the dust cycle and improve the representation of dust optical properties and climate effects.

Li, Longlei [Cornell Univ., Ithaca, NY (United Sta↗
DOE OSTI2021

Enhanced extreme ultraviolet high-harmonic generation from chromium-doped magnesium oxide

High-order harmonic generation (HHG) from crystals is emerging as a new ultrashort source of coherent extreme ultraviolet (XUV) light. Doping the crystal structure can offer a new way to control the source properties. Here, we present a study of HHG enhancement in the XUV spectral region from an ionic crystal, using dopant-induced vacancy defects, driven by a laser centered at a wavelength of 1.55 μm. Our numerical simulations based on solutions of the semiconductor Bloch equations and density-functional theory are supported by our experimental observations and demonstrate an increase in the XUV high harmonic yield from doped bulk magnesium oxide (MgO) compared to undoped MgO, even at a low defect concentration. The anisotropy of the harmonic emission as a function of the laser polarization shows that the pristine crystal's symmetry is preserved. Our study paves the way toward the control of HHG in solids with complex defects caused by transition-metal doping.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bridging the Gap: User-Centric Energy Monitoring for Policy-Driven Application Optimization in HPC Data Centers

Application energy optimization in HPC data centers face two critical gaps. Systematic methodologies that connect data center policies to application decisions and accessible monitoring tools that enable data-driven optimization. We address both gaps through two complementary pillars. First, we present a methodology based on extended weighted Energy Delay Product (EDP) to translate data center operational priorities and integrate energy considerations into the energy optimization workflow which starts from continuous monitoring through targeted optimization. Second, we present a user-space monitoring tool, Omnistat, that enables this methodology by providing developers with direct access to actionable energy telemetry. Through deployment on the Frontier supercomputer and case studies exploring performance-energy trade-offs, we show how these pillars help energy as an integral optimization target for developers as active participants in data center efficiency.

Shin, Woong [ORNL] (ORCID:0000000172077814)↗