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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Oxygen Distribution and Segregation at Grain Boundaries in Nb and Ta-Encapsulated Nb Thin Films for Superconducting Qubits

We report on atomic-scale analyses of oxygen distribution and segregation at grain boundaries (GBs) of Nb and Ta-encapsulated Nb (Ta/Nb) thin films for superconducting qubits using atom probe tomography (APT) and transmission electron microscopy (TEM). We observe oxygen segregation at grain boundaries (GBs) relative to the oxygen concentration within the grains for both Nb and Ta-capped Nb thin films and find that a higher oxygen concentration in the interior of Nb grains leads to greater oxygen segregation levels at GBs. This finding reveals that the formation of a local equilibrium of oxygen concentration between GBs and grain interiors of Nb is the primary driving force of the oxygen segregation behaviors in Nb and Ta-capped Nb. The enrichment factors (CGB/Cgrain) for oxygen segregation at GBs in Nb and Ta-capped Nb range from 2.4 ± 0.3 to 2.7 ± 0.4. The current results also highlight that controlling oxygen impurities in Nb during film deposition and fabrication processing is important to concomitantly reducing the level of oxygen segregation at GBs in Nb. Finally, we find that increases in the oxygen concentration in both Nb grains and GBs correlate with a suppression in the critical temperature for superconductivity (Tc). Together, our comparative chemical and charge transport property analyses provide atomic-scale insights into a potential mechanism, contributing to the decoherence in superconducting qubits.

Lee, Jaeyel [Fermilab] (ORCID:0000000185429612)↗
DOE OSTI2020

Nanocellulose Dewatering and Drying: Current State and Future Perspectives

The knowledge base for nanocellulose (NC) has grown exponentially over the past two decades and continues to expand with the increasing number of potential applications demonstrated in the literature and the patent space. NC has multiple forms depending on the starting cellulose source and the specific process used to produce it. Its high degree of surface reactivity makes it an ideal support structure for a wide variety of functional groups, leading to the ability to engineer materials for very specific applications. However, removing water from an NC suspension, e.g., dewatering and drying, while retaining the nanoscale properties of the NC remains a significant challenge to successful commercialization of NC materials. Processes for dewatering and drying of NC are desirable because of the high transport costs of shipping dilute aqueous suspensions, as well as end-use application requirements. Therefore, the development of nondestructive, cost-effective, scalable, and environmentally friendly dewatering and drying processes is important for commercial deployment of NC applications. This review addresses the current state of published knowledge on NC dewatering and drying and identifies research gaps that could be further explored in a precompetitive context to accelerate commercialization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Splitting Mono- and Di-Branched Alkane Isomers by a Robust Aluminum-Based Metal-Organic Framework Material with Optimal Pore Dimensions

The separation of alkanes with different degrees of branching, particularly mono- and dibranched isomers, represents a challenging yet important industrial process for the production of premium gasoline blending components with high octane number. We report here the separation of linear/monobranched and dibranched alkanes through complete molecular sieving by a robust aluminum-based MOF material, Al-bttotb (H 3 bttotb = 4,4',4"-(benzene-1,3,5-triyltris(oxy))tribenzoicacid). Single- and multicomponent adsorption experiments reveal that the material adsorbs linear and monobranched alkanes, but fully excludes their dibranched isomers. Adsorption sites of alkanes within the MOF channels have been identified by single-crystal X-ray diffraction studies, and the adsorption mechanism was explored through computational calculations and modeling. The highly selective adsorption of the MOF should be attributed to its optimal pore dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Observations and Modeling of Ocean Circulation in the Seychelles Plateau Region

The ocean circulation around and over the Seychelles Plateau is characterized using 35 months of temperature and velocity measurements along with a numerical model. The results here provide the first documented description of the ocean circulation atop the Seychelles Plateau. The Seychelles Plateau is an unusually broad (~200 km), shallow (~50 m) plateau, dropping off steeply to the abyss. It is situated in a dynamic location (3.5-5.5S, 54-57E) in the south-western tropical Indian Ocean where northwesterly winds are present during austral summer and become southeasterly in austral winter, following the reversal of the western Indian Ocean monsoon winds. Measurements around the Inner Islands, on the Seychelles Plateau, have been carried out since 2015. Velocity measurements show that most of the depth-averaged current variance on the Seychelles Plateau arises from near-inertial oscillations and lower-frequency variability. Lower-frequency variability encompasses seasonal and intraseasonal variability, the latter of which includes the effects of mixed Rossby-gravity waves and mesoscale eddies. Here, a global 0.1-degree numerical ocean simulation is used in conjunction with these observations to describe the regional circulation around the Seychelles Plateau. Atop the Seychelles Plateau, circulation is dominated by ageostrophic processes consistent with Ekman dynamics, while around the Seychelles Plateau, both geostrophic and ageostrophic processes are important and vary seasonally. Stratification responds to the sea surface height semi-annual signal which is due to Ekman pumping-driven upwelling (related to the Seychelles-Chagos Thermocline Ridge) and the arrival of an annual downwelling Rossby wave.

58 GEOSCIENCES↗
DOE OSTI2023

Unravelling crystal growth of nanoparticles

Crystal growth from nanoscale constituents is a ubiquitous phenomenon in biology, geology and materials science. Numerous studies have focused on understanding the onset of nucleation and on producing high-quality crystals by empirically sampling constituents with different attributes and varying the growth conditions. However, the kinetics of post-nucleation growth processes, an important determinant of crystal morphology and properties, have remained underexplored due to experimental challenges associated with real-space imaging at the nanoscale. Here we report the imaging of the crystal growth of nanoparticles of different shapes using liquid-phase transmission electron microscopy, resolving both lateral and perpendicular growth of crystal layers by tracking individual nanoparticles. We observe that these nanoscale systems exhibit layer-by-layer growth, typical of atomic crystallization, as well as rough growth prevalent in colloidal systems. Surprisingly, the lateral and perpendicular growth modes can be independently controlled, resulting in two mixed crystallization modes that, until now, have received only scant attention. Combining analytical considerations with molecular dynamics and kinetic Monte Carlo simulations, we develop a comprehensive framework for our observations, which are fundamentally determined by the size and shape of the building blocks. Furthermore, these insights unify the understanding of crystal growth across four orders of magnitude in particle size and suggest novel pathways to crystal engineering.

Imaging techniques↗
DOE OSTI2023

Fracture-matrix fluid exchange in oil-bearing unconventional mudstones

The poromechanical properties of unconventional reservoir materials are in large part dictated by their mineralogy. Since these properties govern the response to stress experienced during hydraulic fracturing, fluid production, and fluid injection, they play a central role in the formation of microcracks or bedding delaminations which ultimately dominate mass transport. In this work we study access to the porosity of end member unconventional reservoir materials, where the end members are predominantly dictated by carbonate content. Access to the porosity is quantified using state of the art 3D x-ray computed tomography coupled with physics informed data analytics. Xenon gas, which attenuates x-rays, provides a spatiotemporal map of access to the porosity. The accessible porosity is quantified over a range of net confining stress relevant to the manmade disturbances listed above. These experiments demonstrate that heavily carbonated mudstones are nearly impermeable at the core (~ cm) scale, while carbonate free analogues afford better access to the microstructure. Consistent with previous qualitative 2D radiographs, access to the interior of the clastic mudstones is first observed along planar microcracks, followed by slow penetration into the surrounding matrix. Physics informed data analytics of the 3D tomography measurements presented here show that these microcracks do not permit uniform access to the adjacent rock matrix. In addition, variation of the effective pressure elucidates the mechanisms that govern fracture/matrix fluid exchange. Under conditions consistent with hydrocarbon production fluid accumulates in the immediate vicinity of the nearest microcrack. While there is clear evidence that, as intended, part of this accumulation is from the more distant matrix, fluid is also squeezed out of the microcrack. The fluid build-up at the microcrack indicates that migration out of the rock is hindered by the coupled poroelastic response of the microcrack and adjacent rock matrix. We show that these mechanisms ultimately account for the meager oil recovery factors realized in practice. These insights have implications for making reservoir scale predictions based on core scale observations, and provide a basis for devising new asset development techniques to access more porosity, and enhance fluid extraction. Finally, these findings shed light on key features and mechanisms that govern shale storage capacity, with relevance to other important industrial processes, such as geologic CO 2 storage.

58 GEOSCIENCES↗
DOE OSTI2025

U redox state tracked in mineralized hydrothermal carbonate with implications for U-Pb geochronology

U-Pb carbonate geochronology can directly constrain the timing and rates of important geological processes. However, the mechanisms and controls on U incorporation, distribution, and retention in carbonate minerals remain unclear, limiting geological interpretations. Here X-ray absorption spectroscopy (µXAS) and in-situ U-Pb carbonate geochronology are combined to temporally track U distribution and redox state in a porphyry-epithermal system. In this setting, multiple generations of carbonate minerals record fluid conditions and processes which control the solubility and deposition of metals, including U. This novel approach provides the first evidence of both oxidized UO 2 2+ and reduced U 4+ species in temporally distinct generations of carbonate within a single sample. Preservation of two different U oxidation states during discrete precipitation events requires U retentivity within older domains, demonstrating that the U-Pb carbonate geochronometer is robust under hydrothermal conditions. Furthermore, crystal zones with abundant fluid/vapour inclusions linked to boiling processes coincide with relatively high levels of U and favourable U/Pb. Targeting carbonate domains with these textures may therefore increase success in U-Pb geochronology. U-Pb carbonate dating combined with µXAS can track the temporal evolution of processes critical for metal deposition in long-lived and multistage hydrothermal-magmatic ore deposit settings.

58 GEOSCIENCES↗
DOE OSTI2022

Molecular interactions in diffusion-controlled aldol condensation with mesoporous silica nanoparticles

The aldol reaction of p-nitrobenzaldehyde in amino-catalyzed mesoporous silica nanoparticles (MSN) has revealed varying catalytic activity with the size of the pores of MSN. The pore size dependence related to the reactivity indicates that the diffusion process is important. A detailed molecular-level analysis for understanding diffusion requires assessment of the noncovalent interactions of the molecular species involved in the aldol reaction with each other, with the solvent, and with key functional groups on the pore surface. Such an analysis is presented here based upon the effective fragment potential (EFP). The EFP method can calculate the intermolecular interactions, decomposed into Coulomb, polarization, dispersion, exchange-repulsion, and charge-transfer interactions. In this study, the potential energy surfaces corresponding to each intermolecular interaction are analyzed for homo- and hetero-dimers with various configurations. The monomers that compose dimers are five molecules such as p-nitrobenzaldehyde, acetone, n-hexane, propylamine, and silanol. The results illustrate that the dispersion interaction is crucial in most dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Turbulent dynamo action and its effects on the mixing at the convective boundary of an idealized oxygen-burning shell

Convection is one of the most important mixing processes in stellar interiors. Hydrodynamic mass entrainment can bring fresh fuel from neighboring stable layers into a convection zone, modifying the structure and evolution of the star. Because flows in stellar convection zones are highly turbulent, multidimensional hydrodynamic simulations are fundamental to accurately capture the physics of mixing processes. Under some conditions, strong magnetic fields can be sustained by the action of a turbulent dynamo, adding another layer of complexity and possibly altering the dynamics in the convection zone and at its boundaries. In this study, we used our fully compressible S EVEN -L EAGUE H YDRO code to run detailed and highly resolved three-dimensional magnetohydrodynamic simulations of turbulent convection, dynamo amplification, and convective boundary mixing in a simplified setup whose stratification is similar to that of an oxygen-burning shell in a star with an initial mass of 25 M ⊙ . We find that the random stretching of magnetic field lines by fluid motions in the inertial range of the turbulent spectrum (i.e., a small-scale dynamo) naturally amplifies the seed field by several orders of magnitude in a few convective turnover timescales. During the subsequent saturated regime, the magnetic-to-kinetic energy ratio inside the convective shell reaches values as high as 0.33, and the average magnetic field strength is ∼10 10 G. Such strong fields efficiently suppress shear instabilities, which feed the turbulent cascade of kinetic energy, on a wide range of spatial scales. The resulting convective flows are characterized by thread-like structures that extend over a large fraction of the convective shell. The reduced flow speeds and the presence of magnetic fields with strengths up to 60% of the equipartition value at the upper convective boundary diminish the rate of mass entrainment from the stable layer by ≈20% as compared to the purely hydrodynamic case.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Radiation transfer in the spectra of short-pulse laser-heated targets

The conditions in laser-produced plasmas are frequently determined with x-ray spectroscopy by comparing calculated to measured spectra. Line spectra from K-shell transitions of low- to mid-atomic number elements are most often used since the important physical processes are well understood and reliable spectra can be readily measured and calculated. Radiation transfer effects due to large optical depths of strong lines can influence the spectra. In this work, the effects of radiation transfer on the emission spectra of short-laser pulse-heated targets are studied. The possible errors made in inferring electron temperature by not including radiation transfer are quantified. The inclusion of radiative transfer in spectral calculations improves the accuracy of typical temperature diagnostics and allows the use of strong lines for diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Exact reaction coordinates for flap opening in HIV-1 protease

The primary goal of protein science is to understand how proteins function, which requires understanding the functional dynamics responsible for transitions between different functional structures of a protein. A central concept is the exact reaction coordinates that can determine the value of committor for any protein configuration, which provide the optimal description of functional dynamics. Despite intensive efforts, identifying the exact reaction coordinates (RCs) in complex molecules remains a formidable challenge. Using the recently developed generalized work functional, we report the discovery of the exact RCs for an important functional process—the flap opening of HIV-1 protease. Our results show that this process has six RCs, each one is a linear combination of ~240 backbone dihedrals, providing the precise definition of collectivity and cooperativity in the functional dynamics of a protein. Applying bias potentials along each RC can accelerate flap opening by 10 3 to 10 4 folds. The success in identifying the RCs of a protein with 198 residues represents a significant progress beyond that of the alanine dipeptide, currently the only other complex molecule for which the exact RCs for its conformational changes are known. Our results suggest that the generalized work functional (GWF) might be the fundamental operator of mechanics that controls protein dynamics.

Science & Technology - Other Topics↗
DOE OSTI2024

A Stochastic Calculus Approach to Boltzmann Transport

Traditional Monte Carlo methods for particle transport utilize source iteration to express the solution, the flux density, of the transport equation as a Neumann series. Our contribution is to show that the particle paths simulated within source iteration are associated with the adjoint flux density and the adjoint particle paths are associated with the flux density. Here, we make our assertion rigorous through the use of stochastic calculus by representing the particle path used in source iteration as a solution to a stochastic differential equation (SDE). The solution to the adjoint Boltzmann equation is then expressed in terms of the same SDE, and the solution to the Boltzmann equation is expressed in terms of the SDE associated with the adjoint particle process. An important consequence is that the particle paths used within source iteration simultaneously provide Monte Carlo samples of the flux density and adjoint flux density in the detector and source regions, respectively. The significant practical implication is that particle trajectories can be reused to obtain both forward and adjoint quantities of interest. To the best our knowledge, the reuse of entire particles paths has not appeared in the literature. Monte Carlo simulations are presented to support the reuse of the particle paths.

Boltzmann transport↗
DOE OSTI2022

Imperfect slope measurements drive overestimation in a geometric cone model of lake and reservoir depth

Lake and reservoir (waterbody) depth is a critical characteristic that influences many important ecological processes. Unfortunately, depth measurements are labor-intensive to gather and are only available for a small fraction of waterbodies globally. Therefore, scientists have tried to predict depth from characteristics easily obtained for all waterbodies, such as surface area or the slope of the surrounding land. One approach for predicting waterbody depth simulates basins using a geometric cone model where the nearshore land slope and distance to the center of the waterbody are assumed to be representative proxies for in-lake slope and distance to the deepest point respectively. We tested these assumptions using bathymetry data from ~5000 lakes and reservoirs to examine whether differences in waterbody type or shape influenced depth prediction error. Here, we found that nearshore land slope was not representative of in-lake slope, and using it for prediction increases error substantially relative to models using true in-lake slope for all waterbody types and shapes. Predictions were biased toward overprediction in concave waterbodies (i.e., bowl-shaped; up to 18% of the study population) and reservoir waterbodies (up to 30% of the study population). Despite this systematic overprediction, model errors were fewer (in absolute and relative terms, irrespective of any specific slope covariate) for concave than convex waterbodies, suggesting the geometric cone model is an adequate representation of depth for these waterbodies. But because convex waterbodies are far more common (>72% of our study population), minimizing overall depth prediction error remains a challenge.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Opening the reheating box in multifield inflation

The robustness of multi-field inflation to the physics of reheating is investigated. In order to carry out this study, reheating is described in detail by means of a formalism which tracks the evolution of scalar fields and perfect fluids in interaction (the inflatons and their decay products). This framework is then used to establish the general equations of motion of the background and perturbative quantities controlling the evolution of the system during reheating. Next, these equations are solved exactly by means of a new numerical code. Moreover, new analytical techniques, allowing us to interpret and approximate these solutions, are developed. As an illustration of a physical prediction that could be affected by the micro-physics of reheating, the amplitude of non-adiabatic perturbations in double inflation is considered. It is found that ignoring the fine-structure of reheating, as usually done in the standard approach, can lead to differences as big as ~ 50%, while our semi-analytic estimates can reduce this error to ~ 10%. Finally, we conclude that, in multi-field inflation, tracking the perturbations through the details of the reheating process is important and, to achieve good precision, requires the use of numerical calculations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Projections of wildfire risk and activities under 1.5 °C and 2.0 °C global warming scenarios

Wildfires are important ecosystem processes that have a significant impact on terrestrial vegetation, environment, and climate. This study investigates how future wildfire risk and activities could change under 1.5 °C and 2.0 °C warming scenarios relative to pre-industrial levels using a modified McArthur Forest Fire Danger Index (FFDIn) and the CLM4.5-BGC land surface model. Sixteen Earth System Models (ESMs) from CMIP5 and CMIP6 were employed to supply the variables of climate change under low, middle, and high greenhouse emission scenarios in the 1.5 °C and 2.0 °C scenarios. The ensemble means from the FFDIn and results from the CLM4.5-BGC with multiple forcings show that the dry areas in the southwestern US, Brazilian Highlands, and Arabian islands are projected to face higher wildfire risk with larger burned areas and more carbon emissions under a warmer climate. The Congo Basin and part of the Amazon could have a lower wildfire risk with smaller burned areas and less carbon emissions. The absolute changes in the projected FFDIn are small, although large increases are observed in boreal areas, particularly in the winter and spring. Burned area and carbon emissions are projected to increase in general in the boreal area but decrease in northeastern Asia. Compared to the 1.5 °C scenario, the wildfire risk and burned area levels are projected to increase under the 2.0 °C scenario except in the western Amazon. However, fire carbon emissions are projected to decrease more in tropical areas under the 2.0 °C scenario. The different change directions in eastern North America and eastern China produced by the FFDIn and CLM4.5-BGC suggest the potential effect of non-meteorological elements on fire activities.

1.5 °C and 2.0 °C warming↗
DOE OSTI2024

Structure of native four-repeat satellite III sequence with non-canonical base interactions

Abstract Tandem-repetitive DNA (where two or more DNA bases are repeated numerous times) can adopt non-canonical secondary structures. Many of these structures are implicated in important biological processes. Human Satellite III (HSat3) is enriched for tandem repeats of the sequence ATGGA and is located in pericentromeric heterochromatin in many human chromosomes. Here, we investigate the secondary structure of the four-repeat HSat3 sequence 5′-ATGGA ATGGA ATGGA ATGGA-3′ using X-ray crystallography, NMR, and biophysical methods. Circular dichroism spectroscopy, thermal stability, native PAGE, and analytical ultracentrifugation indicate that this sequence folds into a monomolecular hairpin with non-canonical base pairing and B-DNA characteristics at concentrations below 0.9 mM. NMR studies at 0.05–0.5 mM indicate that the hairpin is likely folded-over into a compact structure with high dynamics. Crystallographic studies at 2.5 mM reveal an antiparallel self-complementary duplex with the same base pairing as in the hairpin, extended into an infinite polymer. The non-canonical base pairing includes a G–G intercalation sandwiched by sheared A–G base pairs, leading to a cross-strand four guanine stack, so called guanine zipper. The guanine zippers are spaced throughout the structure by A–T/T–A base pairs. Our findings lend further insight into recurring structural motifs associated with the HSat3 and their potential biological functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

All-electron molecular tunnel ionization based on the weak-field asymptotic theory in the integral representation

Tunnel ionization (TI) underlies many important ultrafast processes, such as high-harmonic generation andstrong-field ionization. Among the existing theories for TI, many-electron weak-field asymptotic theory (ME-WFAT) is by design capable of accurately treating many-electron effects in TI. An earlier version of ME-WFATrelied on an accurate representation of the asymptotic tail of the orbitals, which hindered its implementation inGaussian-basis-set-based quantum chemistry programs. In this work, we reformulate ME-WFAT in the integralrepresentation, which makes the quality of the asymptotic tail much less critical, hence greatly facilitating itsimplementation in standard quantum chemistry packages. The integral reformulation introduced here is thereforemuch more robust when applied to molecules with arbitrary geometry. Here, we present several case studies, amongwhich is the CO molecule where some earlier theories disagree with experiments. Here we find that ME-WFATproduces the largest ionization probability when the field points from C to O, as experiments suggest. Anattractive feature of ME-WFAT is that it can be used with various types of multielectron methods whether ofdensity functional or multiconfiguration types, this inturn facilitates tunnel ionization calculation in systems exhibiting a strong multireference character.

74 ATOMIC AND MOLECULAR PHYSICS↗