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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

Investigating nucleation in charged nanoconfined environments under electric fields is crucial for many scientific and engineering applications. Here we study the nucleation of NaCl from aqueous solution near charged surfaces using machine-learning-augmented enhanced sampling molecular dynamics simulations. Our simulations successfully drive phase transitions between the liquid and solid phases of NaCl. The solid phase is stabilized under electric fields, particularly at an intermediate surface charge density. We examine which physical characteristics drive the nucleation of NaCl from aqueous solutions and find that the removal of solvent water from Cl– at the solid precursor surface plays a more critical role than the accumulation of ions. Our simulations reveal the competing effects of electric fields on nucleation processes: they facilitate the removal of water, promoting nucleation, but also promote the separation of ion pairs, thereby hindering nucleation. Here, this work provides a framework for studying nucleation processes in nanoconfined environments under electric fields and provides physical insights for the design of electrochemistry materials.

Electric fields↗
DOE OSTI2023

Crystallization of binary nanocrystal superlattices and the relevance of short-range attraction

The synthesis of binary nanocrystal superlattices (BNSLs) enables the targeted integration of orthogonal physical properties, such as photoluminescence and magnetism, into a single superstructure, unlocking a vast design space for multifunctional materials. However, the formation mechanism of BNSLs remains poorly understood, restricting the prediction of the structure and properties of superlattices. Here we use a combination of in situ scattering and molecular simulation to elucidate the self-assembly of two common BNSLs (AlB 2 and NaZn 13 ) through emulsion templating. Our self-assembly experiments reveal that no intermediate structures precede the formation of the final binary phases, indicating that their formation proceeds through classical nucleation. Using simulations, we find that, despite the formation of AlB 2 and NaZn 13 typically being attributed to entropy, their self-assembly is most consistent with the nanocrystals possessing short-range interparticle attraction, which we find can accelerate nucleation kinetics in BNSLs. Here, we also find homogeneous, classical nucleation in simulations, corroborating our experiments. These results establish a robust correspondence between experiment and theory, paving the way towards prediction of BNSLs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Kinetic theory of phase space plateaux in a non-thermal energetic particle distribution

The transformation of kinetically unstable plasma eigenmodes into hole-clump pairs with temporally evolving carrier frequencies was recently attributed to the emergence of an intermediate stage in the mode evolution cycle, that of an unmodulated plateau in the phase space distribution of fast particles. The role of the plateau as the hole-clump breeding ground is further substantiated in this article via consideration of its linear and nonlinear stability in the presence of fast particle collisions and sources, which are known to affect the production rates and subsequent frequency sweeping of holes and clumps. In particular, collisional relaxation, as mediated by e.g. velocity space diffusion or even simple Krook-type collisions, is found to inhibit hole-clump generation and detachment from the plateau, as it should. On the other hand, slowing down of the fast particles turns out to have an asymmetrically destabilizing/stabilizing effect, which explains the well-known result that collisional drag enhances holes and their sweeping rates but suppresses clumps. It is further demonstrated that relaxation of the plateau edge gradients has only a minor quantitative effect and does not change the plateau stability qualitatively, unless the edge region extends far into the plateau shelf and the corresponding Landau pole needs to be taken into account.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Reoptimization of Quantum Circuits via Hierarchical Synthesis

The current phase of quantum computing is in the Noisy Intermediate-Scale Quantum (NISQ) era. On NISQ devices, two-qubit gates such as CNOTs are much noisier than single-qubit gates, so it is essential to minimize their count. Quantum circuit synthesis is a process of decomposing an arbitrary unitary into a sequence of quantum gates, and can be used as an optimization tool to produce shorter circuits to improve overall circuit fidelity. However, the time-to-solution of synthesis grows exponentially with the number of qubits. As a result, synthesis is intractable for circuits on a large qubit scale. In this paper, we propose a hierarchical, block-by-block opti-mization framework, QGo, for quantum circuit optimization. Our approach allows an exponential cost optimization to scale to large circuits. QGo uses a combination of partitioning and synthesis: 1) partition the circuit into a sequence of independent circuit blocks; 2) re-generate and optimize each block using quantum synthesis; and 3) re-compose the final circuit by stitching all the blocks together. We perform our analysis and show the fidelity improvements in three different regimes: small-size circuits on real devices, medium-size circuits on noisy simulations, and large-size circuits on analytical models. Our technique can be applied after existing optimizations to achieve higher circuit fidelity. Further, using a set of NISQ benchmarks, we show that QGo can reduce the number of CNOT gates by 29.9% on average and up to 50% when compared with industrial compiler optimizations such as t|ket). When executed on the IBM Athens system, shorter depth leads to higher circuit fidelity. We also demonstrate the scalability of our QGo technique to optimize circuits of 60+ qubits, Our technique is the first demonstration of successfully employing and scaling synthesis in the compilation tool chain for large circuits. Overall, our approach is robust for direct incorporation in production compiler toolchains to further improve the circuit fidelity.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

A silane-based polysilicon process

A silane based polysilicon process plant was constructed in Miami, Oklahoma. The processes included: the synthesis of crude silane gas, ultrapurification of the gas, and direct pyrolysis to product silicon. Features of the process provided for direct continuous operation from process feed to final product, without the requirement to store intermediates or even convert the silane to a liquid phase. Semiconductor product quality as analyzed internally was demonstrated by the first integrated operation of the plant.

Grayson, P. E.↗
NASA NTRS2002

An Extended Burst Tail from SGR 1900+14 with a Thermal X-ray Spectrum

The Soft Gamma Repeater, SGR 1900+14, entered a new phase of activity in April 2001 initiated by the intermediate flare recorded on April 18. Ten days following this flare, we discovered an abrupt increase in the source flux between consecutive RXTE orbits. This X-ray flux excess decayed over the next several minutes and was subsequently linked to a high fluence burst from SGR 1900+14 recorded by other spacecraft (Ulysses and KONUS) while the SGR was Earth-occulted for RXTE. We present here spectral and temporal analysis of both the burst of 28 April and the long X-ray tail following it. We draw comparisons with other bursts and flares from SGR 1900+14 which have shown extended X-ray excesses (e.g. 1998 August 29) and discuss their physical origin.

Lenters, Geoffrey T.↗
NASA NTRS2004

Ultralow-Power Digital Correlator for Microwave Polarimetry

A recently developed high-speed digital correlator is especially well suited for processing readings of a passive microwave polarimeter. This circuit computes the autocorrelations of, and the cross-correlations among, data in four digital input streams representing samples of in-phase (I) and quadrature (Q) components of two intermediate-frequency (IF) signals, denoted A and B, that are generated in heterodyne reception of two microwave signals. The IF signals arriving at the correlator input terminals have been digitized to three levels (-1,0,1) at a sampling rate up to 500 MHz. Two bits (representing sign and magnitude) are needed to represent the instantaneous datum in each input channel; hence, eight bits are needed to represent the four input signals during any given cycle of the sampling clock. The accumulation (integration) time for the correlation is programmable in increments of 2(exp 8) cycles of the sampling clock, up to a maximum of 2(exp 24) cycles. The basic functionality of the correlator is embodied in 16 correlation slices, each of which contains identical logic circuits and counters (see figure). The first stage of each correlation slice is a logic gate that computes one of the desired correlations (for example, the autocorrelation of the I component of A or the negative of the cross-correlation of the I component of A and the Q component of B). The sampling of the output of the logic gate output is controlled by the sampling-clock signal, and an 8-bit counter increments in every clock cycle when the logic gate generates output. The most significant bit of the 8-bit counter is sampled by a 16-bit counter with a clock signal at 2(exp 8) the frequency of the sampling clock. The 16-bit counter is incremented every time the 8-bit counter rolls over.

Piepmeier, Jeffrey R.↗
NASA NTRS2020

On the changes in the physical properties of the ionized region around the Weigelt structures in n Carinae over the 5.54-yr spectroscopic cycle

We present HST/STIS observations and analysis of two prominent nebular structures around the central source of η Carinae, the knots C and D. The former is brighter than the latter for emission lines from intermediate or high ionization potential ions. The brightness of lines from intermediate and high ionization potential ions significantly decreases at phases around periastron. We do not see conspicuous changes in the brightness of lines from low ionization potential (<13.6 eV) ions over the orbital period. Line ratios suggest that the total extinction towards the Weigelt structures is AV=2.0. Weigelt C and D are characterized by an electron density o f10(exp 6.9)/cu.cm that does not significantly change throughout the orbital cycle. The electron temperature varies from 5500K (around periastron) to 7200K (around apastron). The relative changes in the brightness of He I lines are well reproduced by the variations in the electron temperature alone. We found that, at phases around periastron, the electron temperature seems to be higher for Weigelt C than that of D. The Weigelt structures are located close to the Homunculus equatorial plane, at a distance of about 1240 AU from the central source. From the analysis of proper motion and age, the Weigelt complex can be associated with the equatorial structure called ‘Butterfly Nebula’ surrounding the central binary system.

M. Teodoro↗
DOE OSTI2022

Modeling Heat Transfer and Reaction Kinetics of Biomass in Pyrolysis Feeding Systems

Biomass feedstocks can be used to produce low carbon-intensity chemicals and liquid fuels by displacing fossil-fuel sources. Pyrolysis is the thermal decomposition of biomass in the absence of oxygen and can be used to produce crude biofuels. A typical feeding mechanism for pyrolysis reactors is by lock hopper followed by a horizontal auger feeder. Particle agglomeration and plugging of the auger screw are regularly occurring phenomena that is detrimental to the process since it results in the need for periodic inspection and cleaning. The underlying mechanisms leading to agglomeration and plugging are unclear, but a working hypothesis is that heat from the reactor raises the temperature of the biomass in the feeder to the point at which preliminary decomposition reactions occur and produce "sticky" products. Using principles of heat and mass transfer, we derived one-dimensional differential equations for heat flow from the pyrolysis reactor through the auger feeder. Temperature profiles were solved from the system of one-dimensional differential equations using the shooting method. Subsequently, we used the temperature profiles as a one-way coupling to a reaction model for the biomass in the feeder. Kinetic models were adopted from the literature and used to predict the formation of intermediates, products, char, extractives, and metaplastics as well as phase changes along the auger feeder. Species were identified that correlated with softening of the biomass, causing it to become sticky and plug the feeder. We will discuss the details of this work, our findings, and the direction of future work that includes fully coupled transport and reaction-kinetics simulations.

BIOMASS FUELS↗
DOE OSTI2023

The Origin and Evolution of the Normal Type Ia SN 2018aoz with Infant-phase Reddening and Excess Emission

SN 2018aoz is a Type Ia SN with a B-band plateau and excess emission in infant-phase light curves ≲1 day after the first light, evidencing an over-density of surface iron-peak elements as shown in our previous study. Here, we advance the constraints on the nature and origin of SN 2018aoz based on its evolution until the nebular phase. Near-peak spectroscopic features show that the SN is intermediate between two subtypes of normal Type Ia: core normal and broad line. The excess emission may be attributable to the radioactive decay of surface iron-peak elements as well as the interaction of ejecta with either the binary companion or a small torus of circumstellar material. Nebular-phase limits on Hα and He ι favor a white dwarf companion, consistent with the small companion size constrained by the low early SN luminosity, while the absence of [O ι] and He ι disfavors a violent merger of the progenitor. Of the two main explosion mechanisms proposed to explain the distribution of surface iron-peak elements in SN 2018aoz, the asymmetric Chandrasekhar-mass explosion is less consistent with the progenitor constraints and the observed blueshifts of nebular-phase [Fe ιι] and [Ni ιι]. The helium-shell double-detonation explosion is compatible with the observed lack of C spectral features, but current 1D models are incompatible with the infant-phase excess emission, $B_{max}$--$V_{max}$ color, and weak strength of nebular-phase [Ca ιι]. Although the explosion processes of SN 2018aoz still need to be more precisely understood, the same processes could produce a significant fraction of Type Ia SNe that appear to be normal after ~1 day.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2002

Environmental Barrier Coatings Having a YSZ Top Coat

Environmental barrier coatings (EBCs) with a Si bond coat, a yttria-stabilized zirconia (YSZ) top coat, and various intermediate coats were investigated. EBCs were processed by atmospheric pressure plasma spraying. The EBC durability was determined by thermal cycling tests in water vapor at 1300 C and 1400 C, and in air at 1400 C and 1500 C. EBCs with a mullite (3Al2O3 (dot) 2SiO2) + BSAS (1 - xBaO (dot) xSrO (dot) Al2O3 (dot) 2SiO2) intermediate coat were more durable than EBCs with a mullite intermediate coat, while EBCs with a mullite/BSAS duplex intermediate coat resulted in inferior durability. The improvement with a mullite + BSAS intermediate coat was attributed to enhanced compliance of the intermediate coat due to the addition of a low modulus BSAS second phase. Mullite + BSAS/YSZ and BSAS/YSZ interfaces produced a low melting (less than 1400 C) reaction product, which is expected to degrade the EBC performance by increasing the thermal conductivity. EBCs with a mullite + BSAS / graded mullite + YSZ intermediate coat showed the best durability among the EBCs investigated in this study. This improvement was attributed to diffused CTE (Coefficient of Thermal Expansion) mismatch stress and improved chemical stability due to the compositionally graded mullite+YSZ layer.

Lee, Kang N.↗
DOE OSTI2018

Metastable Intermediates in Amorphous Titanium Oxide: A Hidden Role Leading to Ultra-Stable Photoanode Protection

Metastable intermediates represent a non-equilibrium state of matter that may impose profound impacts to materials properties beyond our understandings of monolithic and equilibrium systems. Here, we report a discovery of hidden metastable intermediates in amorphous TiO 2 thin films and their critical role in electrochemical damage. These intermediates have a non-bulk crystal-like structure and exhibit significantly higher electrical conductivity than both the amorphous and the crystalline phases. When these TiO 2 films are applied to protect Si photoelectrochemical (PEC) photoanodes, the intermediates can induce localized high electrical currents that largely accelerate the etching of the TiO 2 film and the Si electrode underneath. The intermediates can be effectively suppressed by raising their nucleation barrier via reducing the film thickness from 24 to 2.5 nm. The homogeneous amorphous TiO 2 -film-coated Si photoanodes achieved more than 500 h of PEC water oxidation at a steady photocurrent density of over 30 mA·cm –2 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic states of the quasi-one-dimensional iron chalcogenide Ba 2 FeS 3

Quasi-one-dimensional iron-based ladders and chains, with the 3d iron electronic density n=6, are attracting considerable attention. Recently, a new iron chain system Ba 2 FeS 3 , also with n=6, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered ↑-↓-↑-↓ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard U coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large U/W (W=bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba 2 FeS 3 provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

1-dimensional systems↗
DOE OSTI2017

Nanoscale Detection of Intermediate Solid Solutions in Equilibrated Li x FePO 4 Microcrystals

Redox-driven phase transformations in solids determine the performance of lithium-ion batteries, crucial in the technological transition from fossil fuels. Couplings between chemistry and strain define reversibility and fatigue of an electrode. The accurate definition of all phases in the transformation, their energetics, and nanoscale location within a particle produces fundamental understanding of these couplings needed to design materials with ultimate performance. In this paper we demonstrate that scanning X-ray diffraction microscopy (SXDM) extends our ability to image battery processes in single particles. In LiFePO 4 crystals equilibrated after delithiation, SXDM revealed the existence of domains of miscibility between LiFePO 4 and Li 0.6 FePO 4 . These solid solutions are conventionally thought to be metastable, and were previously undetected by spectromicroscopy. The observation provides experimental verification of predictions that the LiFePO 4 –FePO 4 phase diagram can be altered by coherency strain under certain interfacial orientations. Finally, it enriches our understanding of the interaction between diffusion, chemistry, and mechanics in solid state transformations.

25 ENERGY STORAGE↗
DOE OSTI2016

Effective Exploration of New 760°C-Capability Steels for Coal Energy

Cost effective and high performance alloys that are capable of operating at 760 °C or higher for extended periods of time under a very aggressive environment are critically required for the design and development of advanced ultrasupercritical (AUSC) boilers and steam turbines. Finely dispersed Laves phase precipitates have been shown by Takeyama and co-workers to be a viable strengthening mechanism in high temperature austenitic steels. There is currently no straightforward theory that can predict what other intermetallic phases can serve as potent precipitation-strengthening phases for steels; thus we employed a highly effective dual-anneal diffusion multiple (DADM) approach to screen for viable strengthening precipitates over a wide range of compositions. From the Fe-Co-Cr-Ni-Mo DADMs, the Fe-Cr-Mo based Chi phase was identified as a new strengthening phase for high temperature ferritic steels; and from the Fe-Mn-Cr-Nb-Ni-Mo-FeAl DADMs, the Laves phase was identified as a viable strengthening precipitate in Fe-Mn and Fe-Ni based austenitic steels. After identification of viable strengthening phases from the DADMs that covered compositions in the basic ternary and quaternary systems, we employed computation thermodynamics to perform multicomponent alloy design and optimization. For the new the Chi-phase strengthened steels, we performed thermodynamic calculations to vary the volume fraction of the Chi phase and introduced Nb and carbon to promote the formation of stable carbides for grain size control during solution heat treatment. For the Fe-Ni-Mn based austenitic steels, we performed extensive parametric optimization of compositions in order to reduce the expensive Ni content, add Cr and Al for oxidation resistance, and balance the alloying contents (Ni, Mn, Cr, Al, Mo) to suppress the ferritic phase and promote the austenitic matrix phase. Four steels (two ferritic + two austenitic) were designed and tested. The two Chi-phase strengthened ferritic steels exhibited excellent oxidation resistance and good creep-rupture strength at moderate temperatures, considering their ferritic matrix that usually results in lower creep resistance than austenitic steels. These steels showed brittleness and sample-to-sample variability in ductility. The low ductility might be due to the macro segregation during solidification or the significant grain growth during the solution heat treatments. We believe there is no inherent brittleness based on the chemistry of the steels. The creep-rupture performance of the steels is comparable to the 9Cr steels. Due to their ferritic matrix, the new Chi-phase strengthened ferritic steels may not be suited for the 760 °C AUSC applications, but they are very good candidates for intermediate temperature applications due to their outstanding oxidation resistance and high strength. Further study is required to find the source of low and highly variable ductility. We believe the compositions of the Chi-phase strengthened steels are not inherently brittle. The Chi-phase strengthened ferritic steels may also be excellent candidates for intermediate-temperature and room-temperature cast stainless steels, thus we highly recommend further investigations. The two Mn-containing austenitic steels based on the Laves phase showed good ductility, excellent oxidation resistance (slightly inferior to the two ferritic steels) at high temperatures and moderate creep strength. The creep-strength of the two austenitic steels based on the Larson-Miller parameters is higher than that of the traditional 316 stainless steels, but lower than the alumina-forming alloys (AFAs) developed at Oak Ridge National Laboratories. We do not recommend high priority in further studying these compositions unless higher Cr alloys are required for hot-corrosion resistance.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗