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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Support modification by phosphonic acid ligands controls ethylene hydroformylation on single-atom rhodium sites

To investigate the ability of surface-bound ligands to control activity toward ethylene hydroformylation, we modified site-isolated Rh 1 /TiO 2 with a series of substituted benzyl phosphonic acids. We found that modification of the support by phosphonic acids reduced break-in times for hydroformylation by 4× and increased absolute hydroformylation activity by up to 18× compared to unmodified catalyst at 150 °C. All functionalized catalysts improved hydroformylation activity by at least 9× and improved selectivity by between 7× and 60× relative to the unmodified catalyst. Carbon monoxide probe–molecule spectroscopy indicated that the enhancements in activity among modified samples were due to changes in the local environment of the active Rh site. Specifically, the bite angle of adsorbed carbon monoxide, as determined from infrared spectra, correlated with hydroformylation activity. These findings demonstrate that Rh 1 active sites are highly sensitive to modification of the support with organic ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Hyperbolic-metamaterial antennas for broadband enhancement of dipole emission to free space

Dipole emitters used in nano optics and nanophotonics (e.g., fluorescent molecules or quantum dots) are weak radiators and thus detecting the radiation of a single emitter gets possible only if it is significantly enhanced. For this enhancement, one often utilizes resonant nanoantennas (Purcell's effect); this method, however, requires the exact knowledge of source location and radiation frequency which constitute a significant drawback. One known possibility for broadband location-insensitive radiation enhancement is to use a layer of the so-called hyperbolic metamaterial. However, the enhanced radiated energy is mainly directed into the volume of the lossy medium, where it is lost to heating. In this work, we suggest specific shapes of macroscopic hyperbolic metamaterial samples to open radiation windows for enhanced radiation to free space. We show that hyperbolic media slabs with properly shaped macroscopic grooves convert the evanescent waves produced by a dipole into waves traveling in free space, which results in the enhancement of useful radiation by one to two orders of magnitude. That level of enhancement of radiation into free-space which is also wideband and of non-resonant nature has not been reported up to now. These results may open possibilities for realization of broadband and directive antennas, where the primary radiators are randomly positioned fluorescent molecules or quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Tunable thermoelectric transport in nanomeshes via elastic strain engineering

Recent experimental explorations of silicon nanomeshes have shown that the unique metastructures exhibit reduced thermal conductivity while preserving bulk electrical conductivity via feature sizes between relevant phonon and electron mean free paths, aiding in the continued promise that nanometer-scale engineering may further enhance thermoelectric behavior. Here, we introduce a strategy for tuning thermoelectric transport phenomena in semiconductor nanomeshes via heterogeneous elastic strain engineering, using silicon as a model material for demonstration of the concept. By combining analytical models for electron mobility in uniformly stressed silicon with finite element analysis of strained silicon nanomeshes in a lumped physical model, we show that the nonuniform and multiaxial strain fields defined by the nanomesh geometry give rise to spatially varying band shifts and warping, which in aggregate accelerate electron transport along directions of applied stress. This allows for global electrical conductivity and Seebeck enhancements beyond those of homogenous samples under equivalent far-field stresses, ultimately increasing thermoelectric power factor nearly 50% over unstrained samples. The proposed concept and structures—generic to a wide class of materials with large dynamic ranges of elastic strain in nanoscale volumes—may enable a new pathway for active and tunable control of transport properties relevant to waste heat scavenging and thermal management.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural, electrical and electrochemical properties of Li{sub 4}Zr{sub x}Si{sub 1-x}O{sub 4} (0.02 ≤ x ≤ 0.06) ceramic electrolytes

The aim of this work was to investigate the structural, electrical and electrochemical properties of Li{sub 4}Zr{sub x}Si{sub 1-x}O{sub 4} (0.02 ≤ x ≤ 0.06) compounds prepared via sol gel method. The X-ray Diffraction results showed that all compounds can be indexed to monoclinic structure in space group P2{sub 1/m}. The Li{sub 4}Zr{sub 0.06}Si{sub 0.94}O{sub 4} compound showed highest bulk, grain boundary and total conductivity values of 1.19 × 10{sup −4} S cm{sup −1}, 4.75 × 10{sup −5} S cm{sup −1} and 3.41 × 10{sup −5} S cm{sup −1} respectively. The insertion of Zr{sup 4+} is found to enhance conductivity of the parent sample Li{sub 4}SiO{sub 4}. Linear sweep voltammetry results showed that Li{sub 4}Zr{sub 0.06}Si{sub 0.94}O{sub 4} ceramic electrolytes was electrochemically stable up to 5.07 V versus a Li{sup +}/Li{sup +} reference electrode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Studies on structural and electrical properties of pure and doped h-YMnO{sub 3}

In the present communication, we report the results of the structural and electrical studies on pure YMnO{sub 3} (YMO) and Zr doped Y{sub 0.95}Zr{sub 0.05}MnO{sub 3} (YZMO) samples, synthesized using low cost sol-gel technique. To understand the structural properties, structural phases present and effect of doping on the structural behavior, X-ray diffraction (XRD) measurements were carried out for both the samples understudy. XRD results reveal the single phasic nature of both the samples having hexagonal unit cell structure. Improved crystal structure has been observed for pure YMnO{sub 3} sample while doping of Zr at Y-site degrades the structure of the sample. Improved dielectric constant and enhanced AC conductivity (σ{sub a}) have been discussed on the basis of charge carrier polarization and correlated barrier hopping due to the localized state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Enhanced dielectric, impedance and magnetic characteristics of Co doped multiferroic Bi{sub 2}Fe{sub 4}O{sub 9}

Multiferroic Bi{sub 2}Fe{sub 4(1-x)}Co{sub 4x}O{sub 9} (x = 0, 0.05) were prepared by conventional solid state reaction route. X-ray diffraction (XRD) result indicated the decrease in lattice parameters due to 5% Co doping. Grain growth in the doped composition was confirmed from surface morphology characterization. Frequency dependent real part of dielectric constant (ε′) at room temperature showed an enhancement of ~70% in doped sample at 1 kHz. A decrease in peak height with doping was noticed from the modulus study. Lastly, room temperature M-H measurement upto 9 T showed induced ferromagnetism in Bi{sub 2}Fe{sub 4}O{sub 9} due to 5% Co doping. The values of remnant magnetization (M{sub r}) and coercive field (H{sub c}) in Bi{sub 2}Fe{sub 3.8}Co{sub 0.2}O{sub 9} was found to be 0.007 µ{sub B}/f.u. and 0.295 kOe respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Optimization of a tandem ion exchange—extraction chromatographic scheme for the recovery of strontium from raw urine

A previously reported ion-exchange/extraction chromatographic scheme for the recovery of radiostrontium from urine for subsequent determination is systematically optimized to minimize reagent consumption, enhance system reusability, and maximize sample throughput. In addition, a preliminary assessment of the effect of mobile phase flow rate on strontium uptake is described. Overall, the results show that the tandem system can be re-used without loss of performance, and that the rate at which samples can be processed by the system is ultimately limited by the time required for regeneration of the ion-exchange column and the kinetics of metal ion uptake on the extraction chromatographic sorbent.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Tuning the room temperature ferromagnetism in Fe 5 GeTe 2 by arsenic substitution

In order to tune the magnetic properties of the cleavable high-Curie temperature ferromagnet Fe$_{5-x}$GeTe 2 , the effect of increasing the electron count through arsenic substitution has been investigated. Small additions of arsenic (2.5% and 5%) seemingly enhance ferromagnetic order in polycrystalline samples by quenching fluctuations on one of the three magnetic sublattices, whereas larger As concentrations decrease the ferromagnetic Curie temperature (T C ) and saturation magnetization. Furthermore, this work also describes the growth and characterization of Fe 4.8 AsTe 2 single crystals that are structurally analogous to Fe$_{5-x}$GeTe 2 but with some phase stability complications. Magnetization measurements reveal dominant antiferromagnetic behavior in Fe 4.8 AsTe 2 with a Néel temperature of $T_{\textrm{N}} \approx$ 42 K. A field-induced spin-flop below T N results in a switch from negative to positive magnetoresistance, with significant hysteresis causing butterfly-shaped resistance loops. In addition to reporting the properties of Fe 4.8 AsTe 2 , this work shows the importance of manipulating the individual magnetic sublattices in Fe$_{5-x}$GeTe 2 and motivates further efforts to control the magnetic properties in related materials by fine tuning of the Fermi energy or crystal chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

D–MOPH–25: diverse MOF–molecule pairs for Henry’s constants prediction

Computational methods like grand-canonical Monte Carlo simulations and machine learning (ML) have accelerated metal–organic frameworks (MOF) exploration but are typically limited to a narrow range of adsorbates due to data availability and force field constraints. In this study, we introduce a dataset of diverse MOF–molecule pairs for Henry’s constant prediction, D–MOPH–25, which systematically explores a diverse chemical space by combining 113 molecular adsorbates with over 5000 MOF structures through an active learning process. D–MOPH–25 constitutes the most diverse adsorbate dataset used in any ML study of molecular adsorption in MOFs to date. Our workflow builds a benchmark for predicting Henry’s constants at 300 K, leveraging conformal prediction for uncertainty quantification. Assessment through Shannon entropy and uniform manifold approximation and projection confirms the comprehensiveness of D–MOPH–25 while highlighting the importance of robust classification to filter out unphysical data points in regression tasks. Although future enhancements in model architecture and sampling criteria could improve predictive performance, our dataset already spans the target space using only 2.31% of total possibilities. This comprehensive dataset facilitates assessment of model generalizability across adsorbate species and can establish a foundation for high-throughput MOF screening and ML-driven separation processes.

active learning↗
DOE OSTI2022

A 194nW Energy-Performance-Aware loT SoC Employing a 5.2nW 92.6% Peak Efficiency Power Management Unit for System Performance Scaling, Fast DVFS and Energy Minimization

A self-powered IoT system-on-chip (SoC) reduces power to sub-μw and employs multiple power-management techniques to trade-off ultra-low power (ULP), higher performance, smaller energy harvester footprint, and longer operating lifetime. Minimum Energy Point Tracking (MEPT) [1]–[4] keeps an SoC operating at the minimum energy point (MEP) to enhance system lifetime. Previous sample-and-hold MEPT schemes need frequent voltage comparisons and a high-frequency clock that increases power [2]. Current-ratio-based MEPT relies on specialized CMOS technology for body-bias tuning [3]. A switched-capacitor-based MEPT can achieve energy minimization at a targeted performance [4], but it uses a 30MHz clock witμW power consumption and low power efficiency. For ULP IoT applications, SoCs need to have ultra-low quiescent power, high efficiency for energy delivery, performance scaling based on available energy, and energy minimization to increase system lifetime. In this work, we propose an ULP IoT SoC with a triple-mode power management unit (PMU) that integrates energy-performance scaling, event-driven fast DVFS, and MEPT features to improve the system energy efficiency, as shown in Fig. 13.8.1. This work achieves a minimum 194nW power consumption for the SoC and 5.2nW quiescent power for the PMU with a 92.6% peak efficiency and >10 4 dynamic range. The timing waveform in Fig. 13.8.1 (bottom), demonstrates the transition of the three modes including energy aware (EA), performance aware (PA), and MEPT based on event priority and input voltage level which reflects the energy availability. As such, the system energy consumption and performance could be well-balanced based on both the input and output conditions.

self-powered IoT system-on-chip (SoC)↗
DOE OSTI2024

Selective laser sintering and spark plasma sintering of (Zr,Nb,Ta,Ti,W)C compositionally complex carbide ceramics

Abstract Two advanced manufacturing processes, spark plasma sintering (SPS) and selective laser sintering (SLS), have been developed for synthesis of (Zr,Nb,Ta,Ti,W)C compositionally complex carbide (CCC) via reactive sintering of a powder mixture of constitute monocarbides. X‐ray diffraction analysis confirmed that the single‐phase CCC can be formed by both SPS and SLS. While a homogenous microstructure with uniform metal element distributions was developed during SPS, three‐layer microstructures with a thin TiC‐rich layer and two TaC‐rich layers along with a TiO 2 ‐rich surface layer containing W nanoparticles were formed during SLS. In addition, cellular structures with W, Zr, and Ti element segregation and dislocations on cell boundaries were observed in the SLS‐CCC sample, indicating the effect of nonequilibrium conditions on microstructure formation during laser melting followed by rapid cooling and solidification process. Compared to the SPS‐CCC sample, the SLS‐CCC showed enhanced hardness and reduced thermal conductivity, which may be related to their unique cellular structures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Measurement of the top quark mass using single top quark events in proton-proton collisions at $\sqrt{s}= 8$ TeV

A measurement of the top quark mass is reported in events containing a single top quark produced via the electroweak t channel. The analysis is performed using data from proton-proton collisions collected with the CMS detector at the LHC at a centre-of-mass energy of 8 TeV, corresponding to an integrated luminosity of 19.7 fb$^{-1}$ . Top quark candidates are reconstructed from their decay to a $\mathrm {W}$ boson and a b quark, with the $\mathrm {W}$ boson decaying leptonically to a muon and a neutrino. The final state signature and kinematic properties of single top quark events in the t channel are used to enhance the purity of the sample, suppressing the contribution from top quark pair production. A fit to the invariant mass distribution of reconstructed top quark candidates yields a value of the top quark mass of $172.95 \pm 0.77\,\text {(stat)} ^{+0.97-0.93}\,\text {(syst)} \,\text {GeV} $ . This result is in agreement with the current world average, and represents the first measurement of the top quark mass in event topologies not dominated by top quark pair production, therefore contributing to future averages with partially uncorrelated systematic uncertainties and a largely uncorrelated statistical uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Contribution of coherent electron production to measurements of heavy-flavor decayed electrons in heavy-ion collisions

Abstract Heavy quarks, produced at early stages of heavy-ion collisions, are an excellent probe of the Quark-Gluon Plasma (QGP) also created in these collisions. Electrons from open heavy-flavor hadron decays (HFE) are good proxies for heavy quarks, and have been measured extensively in the last two decades to study QGP properties. These measurements are traditionally carried out by subtracting all known background sources from the inclusive electron sample. More recently, a significant enhancement of $$e^+e^-$$ e + e - pair production at very low transverse momenta was observed in peripheral heavy-ion collisions. The production characteristics is consistent with coherent photon–photon interactions, which should also constitute a background source to the HFE measurements. In this article, we provide theoretical predictions for the contribution of coherent electron production to HFEs as a function of transverse momentum, centrality and collision energy in Au+Au and Pb+Pb collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Al Substitution for Mn during Co-Precipitation Boosts the Electrochemical Performance of LiNi 0.8 Mn 0.1 Co 0.1 O 2

We report nickel-rich layered oxides, such as LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC 811), are considered as one of the most promising candidates for the next-generation cathode because of their high energy densities and relatively low cost. However, the poor first Coulombic efficiency of NMC 811 leads to around a 15% capacity loss in the first cycle at a cut-off voltage of 4.4 V. Moreover, the structure degradation during cycling results in capacity fading and safety concerns, due to potential oxygen loss after charging. Here, with aluminum substitution for manganese through a developed continuous co-precipitation approach, the electrochemical performance of NMC 811 cathodes has been greatly enhanced. Among different Al% substituted samples, LiNi 0.8 Mn 0.06 Co 0.1 Al 0.04 O 2 cathodes reduced by 50% the first capacity loss of pristine NMC 811(18.0 vs 35.9 mAh g -1 ) and improved the capacity retention from 81.4 to 96.4% after 60 cycles at 0.5C in the voltage range of 2.8–4.4 V.

25 ENERGY STORAGE↗
DOE OSTI2024

Superconducting nanowire single-photon detector enhanced near-infrared II portable confocal microscopy for tissue imaging with indocyanine green

In this Letter a novel, to our knowledge, approach for near-infrared (NIR) fluorescence portable confocal microscopy is introduced, aiming to enhance fluorescence imaging of biological samples in the NIR-II window. By integrating a superconducting nanowire single-photon detector (SNSPD) into a confocal microscopy, we have significantly leveraged the detection efficiency of the NIR-II fluorescence signal from indocyanine green (ICG), an FDA-approved dye known for its NIR-II fluorescence capabilities. The SNSPD, characterized by its extremely low dark count rate and optimized NIR system detection efficiency, enables the excitation of ICG with 1 mW and the capture of low-light fluorescence signals from deep regions (up to 512 µm). Consequently, our technique was able to produce high-resolution images of bio samples with a superior signal-to-noise ratio, making a substantial advancement in the field of fluorescence microscopy and offering a promising opportunity for future clinical study.

Liu, Yifan (ORCID:0000000328877704)↗
DOE OSTI2017

Application of Synchrotron Radiation-based Methods for Environmental Biogeochemistry: Introduction to the Special Section

To understand the biogeochemistry of nutrients and contaminants in environmental media, their speciation and behavior under different conditions and at multiple scales must be determined. Synchrotron radiation-based X-ray techniques allow scientists to elucidate the underlying mechanisms responsible for nutrient and contaminant mobility, bioavailability, and behavior. The continuous improvement of synchrotron light sources and X-ray beamlines around the world has led to a profound transformation in the field of environmental biogeochemistry and, subsequently, to significant scientific breakthroughs. Following this introductory paper, this special collection includes 10 papers that either present targeted reviews of recent advancements in spectroscopic methods that are applicable to environmental biogeochemistry or describe original research studies conducted on complex environmental samples that have been significantly enhanced by incorporating synchrotron radiation-based X-ray technique(s). We believe that the current focus on improving the speciation of ultra-dilute elements in environmental media through the ongoing optimization of synchrotron technologies (e.g., brighter light sources, improved monochromators, more efficient detectors) will help to significantly push back the frontiers of environmental biogeochemistry research. As many of the relevant techniques produce extremely large datasets, we also identify ongoing improvements in data processing and analysis (e.g., software improvements and harmonization of analytical methods) as a significant requirement for environmental biogeochemists to maximize the information that can be gained using these powerful tools.

58 GEOSCIENCES↗
DOE OSTI2018

Leveraging Intrinsic Principal Directions for Multifidelity Uncertainty Quantification

In this work we propose an approach for accelerating Uncertainty Quantification (UQ) analysis in the context of Multifidelity applications. In the presence of complex multiphysics applications, which often require a prohibitive computational cost for each evaluation, multifidelity UQ techniques try to accelerate the convergence of statistics by leveraging the in- formation collected from a larger number of a lower fidelity model realizations. However, at the-state-of-the-art, the performance of virtually all the multifidelity UQ techniques is related to the correlation between the high and low-fidelity models. In this work we proposed to design a multifidelity UQ framework based on the identification of independent important directions for each model. The main idea is that if the responses of each model can be represented in a common space, this latter can be shared to enhance the correlation when the samples are drawn with respect to it instead of the original variables. There are also two main additional advantages that follow from this approach. First, the models might be correlated even if their original parametrizations are chosen independently. Second, if the shared space between models has a lower dimensionality than the original spaces, the UQ analysis might benefit from a dimension reduction standpoint. In this work we designed this general framework and we also tested it on several test problems ranging from analytical functions for verification purpose, up to more challenging application problems as an aero-thermo-structural analysis and a scramjet flow analysis.

42 ENGINEERING↗
DOE OSTI2025

Decentralized Distributed Proximal Policy Optimization (DD-PPO) for High Performance Computing Scheduling on Multi-User Systems

Resource allocation in High Performance Computing (HPC) environments presents a complex and multifaceted challenge for job scheduling algorithms. Beyond the efficient allocation of system resources, schedulers must account for and optimize multiple performance metrics, including job wait time and system throughput. Traditional heuristic-based scheduling algorithms increasingly struggle and lack the efficiency needed to meet the demands and address the complexity and scale of modern HPC systems. Consequently, recent research efforts have focused on leveraging advancements in Artificial Intelligence (AI) and Deep Learning (DL), particularly Reinforcement Learning (RL), to develop more adaptable and intelligent scheduling strategies. Previous RL-based scheduling approaches have explored a range of algorithms, from Deep Q-Networks (DQN) to Proximal Policy Optimization (PPO), and more recently, hybrid methods that integrate Graph Neural Networks (GNNs) with RL techniques. However, a common limitation across these methods is their reliance on relatively small datasets, with few methods being evaluated using large-scale, multi-million-job trace datasets representative of real-world HPC workloads. Moreover, existing RL schedulers face scalability issues due to centralized policy updates, which hinder training efficiency and performance when applied to large datasets. This study introduces a novel RL-based scheduler utilizing Decentralized Distributed Proximal Policy Optimization (DD-PPO) algorithm, which supports large-scale distributed training across multiple workers without requiring parameter synchronization at every step. By eliminating reliance on centralized updates to a shared policy, the DD-PPO scheduler enhances scalability, training efficiency, and sample utilization. Experimental validation using a large real-world dataset containing over 11.5 million job traces collected from petascale HPC systems over six years assesses the influence of dataset scale on training effectiveness and compares DD-PPO performance to traditional and advanced scheduling approaches. The experimental results demonstrate improved scheduling performance in comparison to both heuristic-based schedulers and existing RL-based scheduling algorithms.

AI↗