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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Assessment of Controlling Processes for Field-Scale Uranium Reactive Transport under Highly Transient Flow Conditions

This paper presents the results of a comprehensive model-based analysis of a uranium tracer test conducted at the U.S Department of Energy Hanford 300 Area (300A) IFRC site. A three-dimensional multi-component reactive transport model was employed to assess the key factors and processes that control the field-scale uranium reactive transport. Taking into consideration of relevant physical and chemical processes, the selected conceptual/numerical model replicates the spatial and temporal variations of the observed U(VI) concentrations reasonably well in spite of the highly complex field conditions. A sensitivity analysis was performed to interrogate the relative importance of various processes and factors for reactive transport of U(VI) at the field-scale. The results indicate that multi-rate U(VI) sorption/desorption, U(VI) surface complexation reactions, and initial U(VI) concentrations were the most important processes and factors controlling U(VI) migration. On the other hand, cation exchange reactions, the choice of the surface complexation model, and dual-domain mass transfer processes, which were previously identified to be important in laboratory experiments, played less important roles under the field-scale experimental condition at the 300A site. However, the model simulations also revealed that the groundwater chemistry was relatively stable during the uranium tracer experiment and therefore presumably not dynamic enough to appropriately assess the effects of ion exchange reaction and the choice of surface complexation models on U(VI) sorption and desorption. Furthermore, it also showed that the field experimental duration (16 days) was not sufficiently long to precisely assess the role of a majority of the sorption sites that were accessed by slow kinetic processes within the dual domain model. The sensitivity analysis revealed the crucial role of the intraborehole flow that occurred within the long-screened monitoring wells and thus significantly affected both field-scale measurements and simulated U(VI) concentrations as a combined effect of aquifer heterogeneity and highly dynamic flow conditions. Overall, this study, which provides one of the few detailed and highly data-constrained uranium transport simulations, highlights the difference in controlling processes between laboratory and field scale that prevent a simple direct upscaling of laboratory-scale models.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

Dynamically triggered slip leading to sustained fault gouge weakening under laboratory shear conditions

We investigate dynamic wave-triggered slip under laboratory shear conditions. The experiment is composed of a three-block system containing two gouge layers composed of glass beads and held in place by a fixed load in a biaxial configuration. When the system is sheared under steady state conditions at a normal load of 4 MPa, we find that shear failure may be instantaneously triggered by a dynamic wave, corresponding to material weakening and softening if the system is in a critical shear stress state (near failure). Following triggering, the gouge material remains in a perturbed state over multiple slip cycles as evidenced by the recovery of the material strength, shear modulus, and slip recurrence time. This work suggests that faults must be critically stressed to trigger under dynamic conditions and that the recovery process following a dynamically triggered event differs from the recovery following a spontaneous event.

58 GEOSCIENCES↗
DOE OSTI2017

Dynamical conditions of ice supersaturation and ice nucleation in convective systems: A comparative analysis between in situ aircraft observations and WRF simulations: Ice Supersaturation in Convective System

Occurrence frequency and dynamical conditions of ice supersaturation (ISS, where relative humidity with respect to ice (RHi) > 100%) are examined in the upper troposphere around convective activity. Comparisons are conducted between in situ airborne observations and the Weather Research and Forecasting model simulations using four double-moment microphysical schemes at temperatures ≤-40°C. All four schemes capture both clear-sky and in-cloud ISS conditions. However, the clear-sky (in-cloud) ISS conditions are completely (significantly) limited to the RHi thresholds of the Cooper parameterization. In all of the simulations, ISS occurrence frequencies are higher by ~3–4 orders of magnitude at higher updraft speeds (>1 m s -1 ) than those at the lower updraft speeds when ice water content (IWC) > 0.01 g m -3 , while observations show smaller differences up to ~1–2 orders of magnitude. The simulated ISS also occurs less frequently at weaker updrafts and downdrafts than observed. These results indicate that the simulations have a greater dependence on stronger updrafts to maintain/generate ISS at higher IWC. At lower IWC (≤0.01 g m -3 ), simulations unexpectedly show lower ISS frequencies at stronger updrafts. Overall, the Thompson aerosol-aware scheme has the closest magnitudes and frequencies of ISS >20% to the observations, and the modified Morrison has the closest correlations between ISS frequencies and vertical velocity at higher IWC and number density. The Cooper parameterization often generates excessive ice crystals and therefore suppresses the frequency and magnitude of ISS, indicating that it should be initiated at higher ISS (e.g., ≥25%).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Steady-state supercritical CO 2 and brine relative permeability in Berea sandstone at different temperature and pressure conditions

In this study, we measure steady-state two-phase supercritical CO 2 -brine relative permeabilities in a 61 cm-long Berea sandstone core at three different conditions (408C and 12.41 MPa, 408C and 8.27 MPa, and 608C and 12.41 MPa) under primary drainage. We use pressure taps to obtain pressure drops of individual sections of the core, and X-ray Computed Tomography (CT) to obtain in situ saturation profiles, which together help to mitigate the capillary end effect. We include previously measured relative permeabilities at 208C and 10.34 MPa, and compare all the data using both an eye-test and a statistical test. We find no appreciable temperature and pressure dependence of CO 2 relative permeability within 20–608C and 8.27–12.41 MPa. We find slight changes in the brine relative permeability between supercritical CO 2 conditions (40–608C and 8.27–12.41 MPa) and the liquid CO 2 condition (208C and 10.34 MPa). The temperature and pressure independence of CO 2 relative permeability has been previously recognized and reassured in this work using a capillary-effect-free method. This allows one to use a single CO 2 relative permeability curve in modeling two-phase CO 2 flow within 20–608C and 8.27–12.41 MPa.

58 GEOSCIENCES↗
DOE OSTI2022

Early Failure of Lithium–Sulfur Batteries at Practical Conditions: Crosstalk between Sulfur Cathode and Lithium Anode

Lithium–sulfur (Li–S) batteries are one of the most promising next-generation energy storage technologies due to their high theoretical energy and low cost. However, Li–S cells with practically high energy still suffer from a very limited cycle life with reasons which remain unclear. Here, through cell study under practical conditions, it is proved that an internal short circuit (ISC) is a root cause of early cell failure and is ascribed to the crosstalk between the S cathode and Li anode. The cathode topography affects S reactions through influencing the local resistance and electrolyte distribution, particularly under lean electrolyte conditions. The inhomogeneous reactions of S cathodes are easily mirrored by the Li anodes, resulting in exaggerated localized Li plating/stripping, Li filament formation, and eventually cell ISC. Manipulating cathode topography is proven effective to extend the cell cycle life under practical conditions. The findings of this work shed new light on the electrode design for extending cycle life of high-energy Li–S cells, which are also applicable for other rechargeable Li or metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2017

Hybrid Composite Coatings for Durable and Efficient Solar Hydrogen Generation under Diverse Operating Conditions

Safe and practical solar-driven hydrogen generators must be capable of efficient and stable operation under diurnal cycling with full separation of gaseous H 2 and O 2 products. In this paper, a novel architecture that fulfills all of these requirements is presented. The approach is inherently scalable and provides versatility for operation under diverse electrolyte and lighting conditions. The concept is validated using a 1 cm 2 triple-junction photovoltaic cell with its illuminated photocathode protected by a composite coating comprising an organic encapsulant with an embedded catalytic support. The device is compatible with operation under conditions ranging from 1 M H 2 SO 4 to 1 M KOH, enabling flexibility in selection of semiconductor, electrolyte, membrane, and catalyst. Stable operation at a solar-to-hydrogen conversion efficiency of >10% is demonstrated under continuous operation, as well as under diurnal light cycling for at least 4 d, with simulated sunlight. Operational characteristics are validated by extended time outdoor testing. A membrane ensures products are separated, with nonexplosive gas streams generated for both alkaline and acidic systems. Finally, analysis of operational characteristics under different lighting conditions is enabled by comparison of a device model to experimental data.

14 SOLAR ENERGY↗
DOE OSTI2024

Condition-dependent NO x adsorption/desorption over Pd/BEA: A combined microreactor and in situ DRIFTS study

Pd/BEA is chosen as a model passive NO x adsorber (PNA) to elucidate the effect of the feed gas composition on the NO x adsorption/desorption behavior. The Brønsted acid and the partially hydrolyzed framework Al (P-HAl(OH)) sites in HBEA adsorb NO and NO 2 under dry conditions. Moreover, the performance of HBEA is not affected by CO, while CO inhibits nitrate formation and promotes NO adsorption via the Pd(NO)(CO) complexes formation over Pd/BEA. H 2 O inhibits NO adsorption over the Brønsted acid and P-HAl(OH) sites, and ionic Pd is the only active site for NO x adsorption under wet conditions. Furthermore, NO adsorption over hydrated Pd (Pd 2+ (OH)(NO)(H 2 O) 3 ) is weaker than NO adsorption over bare ionic Pd (Z 2 [Pd 2+ (NO)], Z[Pd 2+ (OH)(NO)]). Dehydration of Pd 2+ (OH)(NO)(H 2 O) 3 forms more stable Z[Pd 2+ (OH)(NO)] during desorption. Here, the NO adsorption capacity of Pd/BEA improves in the presence of CO under both dry and wet conditions by forming a stable carbonyl–nitrosyl complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Sulfonate Group Improves the Solubility and Electrocatalytic Performance of Ru‐Based bda‐ and pda‐Type Water Oxidation Catalysts under Neutral Conditions

Four ruthenium water oxidation catalysts that bear carboxylate and sulfonate groups in the active site have been synthesized and analyzed for their catalytic activity. Here, the sulfonate‐containing catalysts show higher electrochemical activity in pH 7 phosphate buffer with 4 times larger catalytic current, improved durability with sacrificial oxidant, and increased solubility compared to similar species containing two carboxylate groups. Density functional theory calculations suggest that the sulfonate group provides a more favorable geometry for water nucleophilic attack, which is both the energetically most favorable mechanism calculated and the experimentally predicted mechanism under electrochemical conditions. Further experimental studies have been performed to show that under certain conditions catalysts can perform well electrochemically under pH conditions as low as 1.6 and that various structural components can greatly change solubility and catalytic operation.

14 SOLAR ENERGY↗
DOE OSTI2015

Isotopic exchange on solid-phase micro extraction fiber in sediment under stagnant conditions: Implications for field application of performance reference compound calibration

An overlooked issue for field application of in situ performance reference compound (PRC) calibration methods is the validity of the assumption that both the sorption of a target compound and desorption of its corresponding PRC follow the first-order kinetics with the same rate constants under stagnant conditions. In the present study, disposable polydimethylsiloxane fibers of 2 sizes (7 and 35 µm) impregnated with 8 13 C-labeled or deuterated PRCs were statically deployed into different marine sediments, from which the kinetics for sorption of the target compounds and desorption of the PRCs were characterized. Nonsymmetrical profiles were observed for exchange of the target analytes and their corresponding PRCs in sediment under stagnant conditions. Further, the hysteretic desorption of PRCs in the kinetic regime may be ascribed to the low chemical potential between the fiber and sediment porewater, which reflects the inability of water molecules to rapidly diffuse through sediment to solvate the PRCs in the aqueous layer around the fiber surface. A moderate correlation (r = 0.77 and r = 0.57, p < 0.05 for both regressions) between the PRC-calibrated equilibrium concentrations of 1,1-dichloro-2,2-bis-(chlorophenyl) ethylene (p,p'-DDE) and polychlorinated biphenyl (PCB)-153 and the lipid normalized levels in worms (Neanthes arenaceodentata) was obtained in co-exposure tests under simulating field conditions, probably resulting from slightly overestimated bioavailability because of the hysteretic desorption of PRCs and toxic effects. Environ Toxicol Chem 2016;35:1978–1985. © 2015 SETAC

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

Characterization of ambient polychlorinated biphenyl background conditions in surface waters of the Pajarito Plateau, New Mexico

Abstract This study presents the development of polychlorinated biphenyl (PCB) background threshold values (BTVs) that statistically characterize ambient background conditions for surface waters in undeveloped and developed landscapes of the Pajarito Plateau in the Rio Grande Basin of New Mexico. Between 2009 and 2018, surface water data were collected at 45 locations under a variety of flow conditions and regimes. A total of 163 samples were collected, with roughly 1/3 of samples and locations being in undeveloped areas (n = 53 from 17 locations), and the remainder being in developed areas (n = 110 from 28 locations). While there are areas on the Pajarito Plateau where PCB point sources are known or likely to have contributed to PCBs in soils, PCB BTVs calculated for undeveloped portions of watersheds (upstream of areas where PCB point sources are known or likely to have contributed to PCBs in soils, and therefore not affected by PCB sources within the watershed) are well above New Mexico's human health organism-only (HH-OO) water quality criterion (0.64 ng/L). Background threshold values are even higher in developed areas upstream of managed soil sites, suggesting that in developed areas, both diffuse ambient PCB sources (e.g., atmospheric deposition) and localized urban sources (e.g., building materials, paints, and electrical equipment) contribute to PCBs in those watersheds. These findings indicate that New Mexico's current HH-OO water quality criterion for PCBs cannot practicably be met due to ambient conditions. It is also impracticable to meet the US Environmental Protection Agency (EPA) criterion continuous concentration (CCC) of 14 ng/L in developed background areas, where the BTV is approximately 1.5 times the CCC. Integr Environ Assess Manag 2023;19:1307–1319. © 2022 SETAC

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The denatured state of HIV ‐1 protease under native conditions

Abstract The denatured state of several proteins has been shown to display transient structures that are relevant for folding, stability, and aggregation. To detect them by nuclear magnetic resonance (NMR) spectroscopy, the denatured state must be stabilized by chemical agents or changes in temperature. This makes the environment different from that experienced in biologically relevant processes. Using high‐resolution heteronuclear NMR spectroscopy, we have characterized several denatured states of a monomeric variant of HIV‐1 protease, which is natively structured in water, induced by different concentrations of urea, guanidinium chloride, and acetic acid. We have extrapolated the chemical shifts and the relaxation parameters to the denaturant‐free denatured state at native conditions, showing that they converge to the same values. Subsequently, we characterized the conformational properties of this biologically relevant denatured state under native conditions by advanced molecular dynamics simulations and validated the results by comparison to experimental data. We show that the denatured state of HIV‐1 protease under native conditions displays rich patterns of transient native and non‐native structures, which could be of relevance to its guidance through a complex folding process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A Rényi quantum null energy condition: proof for free field theories

The Quantum Null Energy Condition (QNEC) is a lower bound on the stress-energy tensor in quantum field theory that has been proved quite generally. It can equivalently be phrased as a positivity condition on the second null shape derivative of the relative entropy S rel (ρ||σ) of an arbitrary state ρ with respect to the vacuum σ. The relative entropy has a natural one-parameter family generalization, the Sandwiched Rényi divergence S n (ρ||σ), which also measures the distinguishability of two states for arbitrary n &isin; [1/2, ∞). A Rényi QNEC, a positivity condition on the second null shape derivative of S n (ρ||σ), was conjectured in previous work. In this work, we study the Rényi QNEC for free and superrenormalizable field theories in spacetime dimension d > 2 using the technique of null quantization. In the above setting, we prove the Rényi QNEC in the case n > 1 for arbitrary states. We also provide counterexamples to the Rényi QNEC for n < 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Implementing the three-particle quantization condition including higher partial waves

We present an implementation of the relativistic three-particle quantization condition including both s - and d -wave two-particle channels. For this, we develop a systematic expansion of the three-particle K matrix, \( \mathcal{K} \) df,3 , about threshold, which is the generalization of the effective range expansion of the two-particle K matrix, \( \mathcal{K} \) 2 . Relativistic invariance plays an important role in this expansion. We find that d -wave two-particle channels enter first at quadratic order. We explain how to implement the resulting multichannel quantization condition, and present several examples of its application. We derive the leading dependence of the threshold three-particle state on the two-particle d -wave scattering amplitude, and use this to test our implementation. We show how strong two-particle d -wave interactions can lead to significant effects on the finite-volume three-particle spectrum, including the possibility of a generalized three-particle Efimov-like bound state. We also explore the application to the 3 π + system, which is accessible to lattice QCD simulations, where we study the sensitivity of the spectrum to the components of \( \mathcal{K} \) df,3 . Finally, we investigate the circumstances under which the quantization condition has unphysical solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

On exact-WKB analysis, resurgent structure, and quantization conditions

There are two well-known approaches to studying nonperturbative aspects of quantum mechanical systems: saddle point analysis of the partition functions in Euclidean path integral formulation and the exact-WKB analysis based on the wave functions in the Schrödinger equation. In this work, based on the quantization conditions obtained from the exact-WKB method, we determine the relations between the two formalism and in particular show how the two Stokes phenomena are connected to each other: the Stokes phenomenon leading to the ambiguous contribution of different sectors of the path integral formulation corresponds to the change of the “topology” of the Stoke curves in the exact-WKB analysis. We also clarify the equivalence of different quantization conditions including Bohr-Sommerfeld, path integral and Gutzwiller’s ones. In particular, by reorganizing the exact quantization condition, we improve Gutzwiller’s analysis in a crucial way by bion contributions (incorporating complex periodic paths) and turn it into an exact result. Furthermore, we argue the novel meaning of quasi-moduli integral and provide a relation between the Maslov index and the intersection number of Lefschetz thimbles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Spatiotemporal distribution of chemical signatures exhibited by Myxococcus xanthus in response to metabolic conditions

Myxococcus xanthus is a common soil bacterium with a complex life cycle, which is known for production of secondary metabolites. However, little is known about the effects of nutrient availability on M. xanthus metabolite production. In this study, we utilize confocal Raman microscopy (CRM) to examine the spatiotemporal distribution of chemical signatures secreted by M. xanthus and their response to varied nutrient availability. Here, ten distinct spectral features are observed by CRM from M. xanthus grown on nutrient-rich medium. However, when M. xanthus is constrained to grow under nutrient-limited conditions, by starving it of casitone, it develops fruiting bodies, and the accompanying Raman microspectra are dramatically altered. The reduced metabolic state engendered by the absence of casitone in the medium is associated with reduced, or completely eliminated, features at 1140 cm –1 , 1560 cm –1 , and 1648 cm –1 . In their place, a feature at 1537 cm –1 is observed, this feature being tentatively assigned to a transitional phase important for cellular adaptation to varying environmental conditions. In addition, correlating principal component analysis heat maps with optical images illustrates how fruiting bodies in the center co-exist with motile cells at the colony edge. While the metabolites responsible for these Raman features are not completely identified, three M. xanthus peaks at 1004, 1151, and 1510 cm –1 are consistent with the production of lycopene. Thus, a combination of CRM imaging and PCA enables the spatial mapping of spectral signatures of secreted factors from M. xanthus and their correlation with metabolic conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

First and Second Order Necessary Conditions for Stochastic Optimal Control Problems

In this work we consider a stochastic optimal control problem with either convex control constraints or finitely many equality and inequality constraints over the final state. Using the variational approach, we are able to obtain first and second order expansions for the state and cost function, around a local minimum. This fact allows us to prove general first order necessary condition and, under a geometrical assumption over the constraint set, second order necessary conditions are also established. We end by giving second order optimality conditions for problems with constraints on expectations of the final state.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Necessary Conditions of Optimality for Some Stochastic Integrodifferential Equations of Neutral Type on Hilbert Spaces

In this work, we develop the necessary conditions of optimality for partially observed control problems governed by stochastic integrodifferential equations of neutral type on Hilbert spaces driven by relaxed controls. Under suitable conditions, we establish the existence and the uniqueness of mild solution which has a continuous modification. We prove the continuity of the control to the solution map. Then we consider an optimal control problem of Bolza type. Using these results we give necessary conditions of optimality for a class of stochastic integrodifferential equations of neutral type on Hilbert spaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Improved subseasonal-to-seasonal precipitation prediction of climate models with nudging approach for better initialization of Tibetan Plateau-Rocky Mountain Circumglobal wave train and land surface conditions

Abstract Reliable subseasonal-to-seasonal (S2S) precipitation prediction is highly desired due to the great socioeconomical implications, yet it remains one of the most challenging topics in the weather/climate prediction research area. As part of the Impact of Initialized Land Temperature and Snowpack on Sub-seasonal to Seasonal Prediction (LS4P) project of the Global Energy and Water Exchanges (GEWEX) program, twenty-one climate models follow the LS4P protocol to quantify the impact of the Tibetan Plateau (TP) land surface temperature/subsurface temperature (LST/SUBT) springtime anomalies on the global summertime precipitation. We find that nudging towards reanalysis winds is crucial for climate models to generate atmosphere and land surface initial conditions close to observations, which is necessary for meaningful S2S applications. Simulations with nudged initial conditions can better capture the summer precipitation responses to the imposed TP LST/SUBT spring anomalies at hotspot regions all over the world. Further analyses show that the enhanced S2S prediction skill is largely attributable to the substantially improved initialization of the Tibetan Plateau-Rocky Mountain Circumglobal (TRC) wave train pattern in the atmosphere. This study highlights the important role that initial condition plays in the S2S prediction and suggests that data assimilation technique (e.g., nudging) should be adopted to initialize climate models to improve their S2S prediction.

54 ENVIRONMENTAL SCIENCES↗