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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A Mesopore-Confined and Graphene Oxide-Localized Ruthenium Catalyst Increases Rates of Mid-Chain Polyolefin Hydrogenolysis

A catalyst architecture with mesoporous silica coating Ru nanoparticles on reduced graphene oxide (mSiO 2 /Ru/rGO) localizes the 2 nm Ru solely at the closed bottoms of 2.9 nm diameter mesopores. mSiO 2 /Ru/rGO catalyzes the rapid, selective hydrogenolysis of polyolefins at wax formation rates (ν wax ) up to 1700 g wax ·g Ru –1 ·h –1 and a turnover frequency (TOF) for C–C bond cleavage of 130 ± 8 min –1 . The ν wax and TOF for mSiO 2 /Ru/rGO are 23× and 16× those of nonporous Ru/rGO, respectively, indicating that faster chain cleavage is also more selective inside mesopores. The methane yield from mSiO 2 /Ru/rGO is ca. 30% of the value obtained from Ru/rGO. Methane decreases, and wax selectivity improves with narrow-pore (2.3 nm) mSiO 2 /Ru/rGO. The reaction rate decreases at lower and higher H 2 pressures from its maximum at 37 bar. Log(TOF)-log(P H2 ) plots reveal rates ∝ [P H2 ] 2.8 or [P H2 ] −2.0 in the lower or higher pressure ranges, respectively. Corresponding plots for Ru/C give rates ∝ [P H2 ] 1 or [P H2 ] −2.4 . Ru is hydrocarbon-covered at low pressure; thus, the higher H 2 order for mSiO 2 /Ru/rGO indicates that mesopores increase the density of cleavable unsaturated moieties on the Ru surface. The lower H 2 order on Ru/C implies a lower density of cleavable groups because saturated segments occupy a larger fraction of the Ru surface. Higher surface occupancy by the hydrocarbon reactant correlates with more methane formation. Therefore, pore confinement, narrower pore diameter in mSiO 2 /Ru/rGO, or higher H 2 pressure leads to lower methane yields. Ru nanoparticles in mSiO 2 /Ru/rGO maintain equivalent activity and selectivity over five recycling tests.

Catalysts↗
DOE OSTI2018

Cloud-Scale Droplet Number Sensitivity to Liquid Water Path in Marine Stratocumulus

Cloud droplet number concentration (N c ) is retrieved from remotely observed marine stratocumulus cloud liquid water path (LWP), cloud optical depth (τ c ), and cloud thickness, using an optical model that assumes liquid water content (LWC) increases linearly from cloud base. Assuming that LWC is vertically uniform would underestimate τ c by 5% and N c by 14%. Individual retrievals of N c from 10-min averages vary by orders of magnitude from long-term averages. Surface cloud condensation nuclei (CCN) number concentration N CCN is weakly but significantly correlated with N c (R = 0.3) for the day leading and 6 hr following N c . Consistent with coalescence and drizzle scavenging cloud droplets, lag correlations show that N c decreases for 1 hr after the peak area-average rain rate. Greater observed LWP for lower N c [d(log N c )/d(log LWP) = 2.3] is consistent with enhanced entrainment drying of clouds with greater N c and consistent with removal of N c by thicker clouds with more coalescence and drizzle. Stronger precipitation in clouds with greater N c is the opposite sensitivity as expected were LWP to be controlled by the “cloud lifetime” indirect aerosol effect. The strong sensitivity of N c to LWP suggests that cloud dynamic and thermodynamic forcings drive macrophysical variability that controls N c in southeastern tropical Pacific stratocumulus clouds. Regressions are relatively insensitive to assumptions about the covariance of errors among the sensors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Creep Deformation in Vaca Muerta Shale From Nanoindentation to Triaxial Experiments

In this work, we tested samples cored from the Vaca Muerta shale reservoir using nanoindentation (2 min) and triaxial (12 hr) creep experiments in which confining pressure and differential stresses were <40 MPa. In all cases, we observed transient creep wherein strain increased as the logarithm of time. Creep was always compactional, led to increased moduli, was triggered by changes in either hydrostatic or deviatoric stress, and occurred under loads well below the failure stress. Our results are consistent with yield cap models proposed to describe shear-enhanced compaction of sandstones and carbonates, assuming that the yield surface depends on strain rate. We compared our results to earlier studies that observed the transition from transient creep to approximately constant strain rate behavior. If short-term creep can be quantified by a creep modulus, $C$, and long-term creep, after a transition time, $t_c$, by a linear viscosity, $η$, then $η = Ct_c$. Owing to heterogeneity, the local values of Young's and creep moduli, E and C, measured during nanoindentation, varied by several orders of magnitude. Simple averaging of the indentation results overestimated E and C, as compared to their triaxial counterparts. The kinetics of log time creep, which is seen in various materials and loading circumstances, has been represented by a simple conceptual model incorporating the interplay of viscoelastic elements with widely distributed characteristic times. Thus, we argue that log time creep is an emerging phenomenon, independent of the identities of the underlying physical mechanisms.

58 GEOSCIENCES↗
DOE OSTI2019

The Effect of Brine on the Electrical Properties of Methane Hydrate

Gas hydrates possess lower electrical conductivity (inverse of resistivity) than either seawater or ice, but higher than clastic silts and sands, such that electromagnetic methods can be employed to help identify their natural formation in marine and permafrost environments. Controlled laboratory studies offer a means to isolate and quantify the effects of changing individual components within gas-hydrate-bearing systems, in turn yielding insight into the behavior of natural systems. Here we investigate the electrical properties of polycrystalline methane hydrate with ≥25% gas-filled porosity and in mixture with brine. Initially, pure methane hydrate was synthesized from H2O ice and CH4 gas while undergoing electrical impedance measurement, then partially dissociated to assess the effects of pure pore water accumulation on electrical conductivity. Methane hydrate + brine mixtures were then formed by either adding NaCl (0.25–2.5 wt %) to high-purity ice or by using frozen seawater as a reactant. Conductivity was obtained from impedance measurements made in situ throughout synthesis while temperature cycled between +15 °C and -25 °C. Several possible conduction mechanisms were subsequently determined using equivalent circuit modeling. Samples with low NaCl concentration show a doping/impurity effect and a log linear conductivity response as a function of temperature. For higher salt content samples, conductivity increases exponentially with temperature and the log linear relationship no longer holds; instead, we observe phase changes within the samples that follow NaCl–H 2 O–CH 4 phase equilibrium predictions. Final samples were quenched in liquid nitrogen and imaged by cryogenic scanning electron microscopy (cryo-SEM) to assess grain-scale characteristics.

58 GEOSCIENCES↗
DOE OSTI2020

Physical Properties and Gas Hydrate at a Near-Seafloor Thrust Fault, Hikurangi Margin, New Zealand

The Papaku Fault Zone, drilled at International Ocean Discovery Program (IODP) Site U1518, is an active splay fault in the frontal accretionary wedge of the Hikurangi Margin. In logging-while-drilling data, the 33-m-thick fault zone exhibits mixed modes of deformation associated with a trend of downward decreasing density, P-wave velocity, and resistivity. Methane hydrate is observed from ~30 to 585 m below seafloor (mbsf), including within and surrounding the fault zone. Hydrate accumulations are vertically discontinuous and occur throughout the entire logged section at low to moderate saturation in silty and sandy centimeter-thick layers. In this paper, we argue that the hydrate distribution implies that the methane is not sourced from fluid flow along the fault but instead by local diffusion. This, combined with geophysical observations and geochemical measurements from Site U1518, suggests that the fault is not a focused migration pathway for deeply sourced fluids and that the near-seafloor Papaku Fault Zone has little to no active fluid flow.

58 GEOSCIENCES↗
DOE OSTI2023

Linking Stream Chemistry to Subsurface Redox Architecture

As drinking-water scarcity grows worldwide, we need to improve predictions of the quantity and quality of our water resources. An overarching problem for model improvement is that we do not know the geological structure of aquifers in sufficient detail. In this work, we demonstrate that mineral-water reactions imprint structure in the subsurface that impacts the flow and transport of some chemical species. Specifically, pyrite, a ubiquitous mineral, commonly oxidizes and depletes in the upper layers of the weathering profile in most humid watersheds, only remaining at depths of meters. We hypothesize that variations in concentrations (C) of pyrite-derived sulfate released into rivers as a function of discharge (q) reflect the rate-limiting step and depth of pyrite-oxidizing layers. We found that log C - log q behaviors thus differ in small and large watersheds in the Susquehanna River Basin as well as in selected watersheds in the Western United States. Although coal mining changes pyrite oxidation from closed to open system with respect to O 2 , patterns in stream chemistry as a function of discharge are consistent with deep and shallow pyrite oxidation zones in small and large watersheds respectively. Therefore, understanding the subsurface patterns of mineral reactions and how they affect the architecture of aquifers will elucidate patterns of changing river chemistry and our ability to manage water resources in the future under accelerated land use and climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Surface Energy Dynamics and Canopy Structural Properties in Intact and Disturbed Forests in the Southern Amazon

The Brazilian Amazon has been a focus of land development with large swaths of forests converted to agriculture. Forest degradation by selective logging and fires has accompanied the agricultural frontier and has resulted in significant impacts on Amazonian ecosystems. Changes in forest structure resulting from forest disturbances have large impacts on the surface energy balance, including on land surface temperature (LST) and evapotranspiration (ET). This study's objective is to assess the effects of forest disturbances on water fluxes and forest structure in a transitional forest site in the Southern Amazon. We used ET and LST products from MODIS and Landsat 8 and GEDI-derived forest structure data to address our research questions. We found that disturbances induced seasonal water stress, more pronounced in croplands/pastures than in forests (differences up to 20% in the dry season), and more pronounced in second-growth and recently burned areas than in logged and intact forests (differences up to 12% in the dry season). Moreover, ET and LST were negatively related, with more consistent relationships across disturbance classes in the dry season (R 2 : 0.41–0.87) than in the wet season (R 2 : 0.18–0.49). Forest and cropland or pasture classes showed contrasting relationships in the dry season. Finally, we found that forest structure exhibited stronger relationships with ET and LST in the most disturbed forests (R 2 : 0.01–0.43) than in the least disturbed forests (R 2 < 0.05). Our findings help to elucidate degraded forests functioning under a changing climate and to improve estimates of water and energy fluxes in Amazonian degraded forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Improved machine learning algorithm for predicting ground state properties

Finding the ground state of a quantum many-body system is a fundamental problem in quantum physics. In this work, we give a classical machine learning (ML) algorithm for predicting ground state properties with an inductive bias encoding geometric locality. The proposed ML model can efficiently predict ground state properties of an n-qubit gapped local Hamiltonian after learning from only $\mathcal{O}$(log(n)) data about other Hamiltonians in the same quantum phase of matter. This improves substantially upon previous results that require $\mathcal{O}$(n c ) data for a large constant c. Furthermore, the training and prediction time of the proposed ML model scale as $\mathcal{O}$(n log n) in the number of qubits n. Numerical experiments on physical systems with up to 45 qubits confirm the favorable scaling in predicting ground state properties using a small training dataset.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Data-driven organic solubility prediction at the limit of aleatoric uncertainty

Abstract Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the FASTPROP and CHEMPROP architectures and trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for a wide range of small molecules in organic solvent. Both extrapolate to unseen solutes 2–3 times more accurately than the current state-of-the-art model and we demonstrate that they are approaching the aleatoric limit (0.5–1$$\log S$$ log S ) of available test data, suggesting that further improvements in prediction accuracy require more accurate datasets. The FASTPROP-derived model (called FASTSOLV) and the CHEMPROP-based model are open source, freely accessible via a Python package and web interface, highly reproducible, and up to 2 orders of magnitude faster than current alternatives.

Science & Technology - Other Topics↗
DOE OSTI2018

Impacts of glass composition, pH, and temperature on glass forward dissolution rate

Nuclear waste glasses dissolve at the forward dissolution rate (r f ) in very dilute aqueous solutions, which can isolate the impact of the glass composition from solution feedback and alteration product effects. While it has long been known that pH and temperature (T) strongly impact r f , the impacts of glass composition have remained uncertain. In this work, r f data from 19 nuclear waste glasses were used with the aim of identifying the effect of glass composition on r f . The r f values were modeled as: r f = k 0 10 –ηpH exp(-E a /RT), with k 0 , η, E a , and R, respectively, being the intrinsic rate constant, pH coefficient, apparent activation energy, and gas constant. However, no predictive correlation could be established between the individual model parameters (log[k 0 ], η, and E a ) and glass composition for the glasses considered in this study, an outcome that was attributed to the strong positive correlation between the log[$k_0$] and E a parameters. Therefore, a model was fitted directly to the combined r f from all 19 glasses. This approach showed that 90% of the variation in r f data could be accounted for solely by T and pH effects. Therefore, any composition effects must be relatively small. After normalizing for differences in pH and T, the only notable differences in r f between the glasses were found to correlate with variations in the fraction of glass forming tetrahedra contributed by tetrahedral boron, $f$([ 4 ]B), with an abrupt threshold at a high value of $f$([ 4 ]B) (~0.22), where higher r f are predicted with no discernable composition effects below the threshold.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tunable discrete scale invariance in transition-metal pentatelluride flakes

Log-periodic quantum oscillations discovered in transition-metal pentatelluride give a clear demonstration of discrete scale invariance (DSI) in solid-state materials. The peculiar phenomenon is convincingly interpreted as the presence of two-body quasi-bound states in a Coulomb potential. However, the modifications of the Coulomb interactions in many-body systems having a Dirac-like spectrum are not fully understood. Here, we report the observation of tunable log-periodic oscillations and DSI in ZrTe 5 and HfTe 5 flakes. By reducing the flakes thickness, the characteristic scale factor is tuned to a much smaller value due to the reduction of the vacuum polarization effect. The decreasing of the scale factor demonstrates the many-body effect on the DSI, which has rarely been discussed hitherto. Furthermore, the cut-offs of oscillations are quantitatively explained by considering the Thomas-Fermi screening effect. Finally, our work clarifies the many-body effect on DSI and paves a way to tune the DSI in quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Shape-persistent ladder molecules exhibit nanogap-independent conductance in single-molecule junctions

Molecular electronic devices require precise control over the flow of current in single molecules. However, the electron transport properties of single molecules critically depend on dynamic molecular conformations in nanoscale junctions. Here, in this work, we report a unique strategy for controlling molecular conductance using shape-persistent molecules. Chemically diverse, charged ladder molecules, synthesized via a one-pot multicomponent ladderization strategy, show a molecular conductance (d[log( G/G 0 )]/d x ≈ -0.1 nm -1 ) that is nearly independent of junction displacement, in stark contrast to the nanogap-dependent conductance (d[log( G/G 0 )]/d x ≈ -7 nm -1 ) observed for non-ladder analogues. Ladder molecules show an unusually narrow distribution of molecular conductance during dynamic junction displacement, which is attributed to the shape-persistent backbone and restricted rotation of terminal anchor groups. These principles are further extended to a butterfly-like molecule, thereby demonstrating the strategy's generality for achieving gap-independent conductance. Overall, our work provides important avenues for controlling molecular conductance using shape-persistent molecules. Achieving robust and controllable conductance in single-molecule junctions is challenging due to the dynamic nature of molecular conformations that fluctuate over operational timescales. A strategy using shape-persistent molecules has now been developed that demonstrates nearly junction-displacement-independent conductance, providing a stable solution for single-molecule electronic properties.

molecular electronics↗
DOE OSTI2020

A microbiological survey of handwashing sinks in the hospital built environment reveals differences in patient room and healthcare personnel sinks

Handwashing sinks and their associated premise plumbing are an ideal environment for pathogen-harboring biofilms to grow and spread throughout facilities due to the connected system of wastewater plumbing. This study was designed to understand the distribution of pathogens and antibiotic resistant organisms (ARO) within and among handwashing sinks in healthcare settings, using culture-dependent methods to quantify Pseudomonas aeruginosa, opportunistic pathogens capable of growth on a cefotaxime-containing medium (OPP-C), and carbapenem-resistant Enterobacteriaceae (CRE). Isolates from each medium identified as P. aeruginosa or Enterobacteriaceae were tested for susceptibility to aztreonam, ceftazidime, and meropenem; Enterobacteriaceae were also tested against ertapenem and cefotaxime. Isolates exhibiting resistance or intermediate resistance were designated ARO. Pathogens were quantified at different locations within handwashing sinks and compared in quantity and distribution between healthcare personnel (HCP) and patient room (PR) sinks. ARO were compared between samples within a sink (biofilm vs planktonic samples) and between sink types (HCP vs. PR). The drain cover was identified as a reservoir within multiple sinks that was often colonized by pathogens despite daily sink cleaning. P. aeruginosa and OPP-C mean log 10 CFU/cm 2 counts were higher in p-trap and tail pipe biofilm samples from HCP compared to PR sinks (2.77 ± 2.39 vs. 1.23 ± 1.62 and 5.27 ± 1.10 vs. 4.74 ± 1.06) for P. aeruginosa and OPP-C, respectively. P. aeruginosa and OPP-C mean log 10 CFU/ml counts were also higher (p < 0.05) in HCP compared to PR sinks p-trap water (2.21 ± 1.52 vs. 0.89 ± 1.44 and 3.87 ± 0.78 vs. 3.21 ± 1.11) for P. aeruginosa and OPP-C, respectively. However, a greater percentage of ARO were recovered from PR sinks compared to HCP sinks (p < 0.05) for Enterobacteriaceae (76.4 vs. 32.9%) and P. aeruginosa (25.6 vs. 0.3%). This study supports previous work citing that handwashing sinks are reservoirs for pathogens and ARO and identifies differences in pathogen and ARO quantities between HCP and PR sinks, despite the interconnected premise plumbing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Antimicrobial properties of a multi-component alloy

High traffic touch surfaces such as doorknobs, countertops, and handrails can be transmission points for the spread of pathogens, emphasizing the need to develop materials that actively self-sanitize. Metals are frequently used for these surfaces due to their durability, but many metals also possess antimicrobial properties which function through a variety of mechanisms. This work investigates metallic alloys comprised of several metals which individually possess antimicrobial properties, with the target of achieving broad-spectrum, rapid sanitation through synergistic activity. An entropy-motivated stabilization paradigm is proposed to prepare scalable alloys of copper, silver, nickel and cobalt. Using combinatorial sputtering, thin-film alloys were prepared on 100 mm wafers with ≈50% compositional grading of each element across the wafer. The films were then annealed and investigated for alloy stability. Antimicrobial activity testing was performed on both the as-grown alloys and the annealed films using four microorganisms—Phi6, MS2, Bacillus subtilis and Escherichia coli —as surrogates for human viral and bacterial pathogens. Testing showed that after 30 s of contact with some of the test alloys, Phi6, an enveloped, single-stranded RNA bacteriophage that serves as a SARS-CoV-2 surrogate, was reduced up to 6.9 orders of magnitude (> 99.9999%). Additionally, the non-enveloped, double-stranded DNA bacteriophage MS2, and the Gram-negative E. coli and Gram-positive B. subtilis bacterial strains showed a 5.0, 6.4, and 5.7 log reduction in activity after 30, 20 and 10 min, respectively. Antimicrobial activity in the alloy samples showed a strong dependence on the composition, with the log reduction scaling directly with the Cu content. Concentration of Cu by phase separation after annealing improved activity in some of the samples. The results motivate a variety of themes which can be leveraged to design ideal antimicrobial surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum discriminator for binary classification

Abstract Quantum computers have the unique ability to operate relatively quickly in high-dimensional spaces—this is sought to give them a competitive advantage over classical computers. In this work, we propose a novel quantum machine learning model called the Quantum Discriminator, which leverages the ability of quantum computers to operate in the high-dimensional spaces. The quantum discriminator is trained using a quantum-classical hybrid algorithm in $$\mathcal {O}(N\log N)$$ O ( N log N ) time, and inferencing is performed on a universal quantum computer in $$\mathcal {O}(N)$$ O ( N ) time. The quantum discriminator takes as input the binary features extracted from a given datum along with a prediction qubit, and outputs the predicted label. We analyze its performance on the Iris and Bars and Stripes data sets, and show that it can attain 99% accuracy in simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Effects of Eucalyptus wood and leaf litter on saproxylic insects in the southeastern United States

Although Eucalyptus is widely planted outside its native range for timber and pulp production, the effects of these exotic plantations on biodiversity relative to native semi-natural forests or plantations of native tree species remain incompletely understood. Here, we compare the diversity of saproxylic beetles (Coleoptera) and true bugs (Hemiptera) between non-native Eucalyptus benthamii Maiden and Cambage (Camden white gum) and native Pinus taeda L. (loblolly pine) stands on the upper Coastal Plain of South Carolina, U.S.A. We sampled insects emerging from logs of both species placed in both stand types after 1, 2, 6, and 12 months in the field. Beetle and true bug richness and diversity were both significantly lower from eucalypt than from pine wood. Moreover, the two communities were compositionally distinct. Whereas pine supported many species of host-specific phloeoxylophagous beetles, most species collected from eucalypts were mycophagous or predatory taxa capable of utilizing a wide range of hosts. Species richness did not differ between logs placed in eucalypt vs. pine stands but Shannon’s diversity was significantly higher in the eucalypt stands, possibly due to greater sun exposure in the latter. Contrary to a previous study, we found no support for the idea that eucalypt litter reduces the diversity of saproxylic insects. Our findings add to the growing body of evidence that non-native plantations are less favorable to biodiversity than those consisting of native tree species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

405 nm light microbicidal efficacy on Treponema pallidum spiked in ex vivo human platelets

Abstract Pathogen reduction technologies using chemicals and or UV light have been demonstrated to improve the safety of ex vivo platelets from infectious diseases. However, UV light exposure also may affect the treated products, depending on wavelength and exposure. Alternatively, visible spectra 405 nm violet-blue light has broad-spectrum microbicidal activity. Here we tested the effect of 405 nm light onTreponema pallidum, the bacterium that causes syphilis. We contaminated platelets stored in plasma with two treponemal concentrations (low and high titers) and treated an aliquot with 270 J/cm 2 dose (irradiance = 15 mW/cm 2 ) of 405 nm light while another aliquot remained untreated. Next, we inoculated intradermally an aliquot of both samples into rabbits. Rabbits inoculated with untreated samples developed syphilis while animals inoculated with light-treated samples did not. Thus, inactivation was demonstrated to the limit of detection of the bioassay. We estimated > 2 log 10 and > 4 log 10 reduction in the low and high dose studies, respectively. These results provide proof-of-concept that 405 nm light is effective in reducing syphilis risk in ex vivo platelets.

Science & Technology - Other Topics↗