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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Decarbonizing all-electric communities via carbon-responsive control of behind-the-meter resources

The progression of electrification in the building and transportation sectors brings new opportunities for energy decarbonization. With higher dependence on the grid power supply, the variation of the grid carbon emission intensity can be utilized to reduce the carbon emissions from the two sectors. Existing coordinated control methods for buildings with distributed energy resources (DERs) either consider electricity price or renewable energy generation as the input signal, or adopt optimization in the decision-making, which is difficult to implement in the real-world environment. This paper aims to propose and validate an easy-to-deploy rule-based carbon responsive control framework that facilitates coordination between all-electric buildings and electric vehicles (EVs). The signals of the grid carbon emission intensity and the local photovoltaics (PV) generation are used for shifting the controllable loads. Extensive simulations were conducted using a model of an all-electric mixed-use community in a cold climate to validate the control performance with metrics such as emissions, energy consumption, peak demand, and EV end-of-day state-of-charge (SOC). Our study identifies that 4.5% to 27.1% of annual emission reduction can be achieved with limited impact on energy costs, peak demand, and thermal comfort. Additionally, up to 32.7% of EV emission reduction can be obtained if the EV owners reduce the target SOC by less than 21.2%.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Electronic and magnetic properties of iridium-based novel Heusler alloys

We report half-metallicity and magnetism including exchange splitting are the most significant physical parameters to predict and design a candidate material for spintronic applications. We report here an ab-initio investigation on chemical formation and dynamical stability along with electronic structure and magnetic properties of Ir 2 Cr (Si, Ge) and IrRhCr (Si, Ge) Heusler alloys. The negative formation and cohesive energies with positive phonon dispersions confirm the stabilities of these alloys. Electronic structure calculations reveal that Ir 2 Cr (Si, Ge) and IrRhCrSi alloys are half-metallic ferromagnets with unprecedented exchange splitting. In addition, IrRhCrGe also shows semi-metallic nature. All of these materials follow Slater Pauling rule with large magnetic moments and 100% spin-polarization. With Cr bearing the majority of the local magnetic moment and exchange splitting, a ferromagnetic state is more stable than a nonmagnetic state. The electronic charge distribution and population analysis confirm mixed ionic and covalent bonding. The magnetocrystalline anisotropy energy, with the easy magnetization along the [1 1 1] direction, is significantly high in Ir 2 CrGe. Elastic constants such as shear (G), bulk (B), Young’s moduli, and Poisson’s ratio indicate that the IrRhCrSi and IrRhCrGe alloys are mechanically stable, and Ir 2 CrSi and Ir 2 CrGe are mechanically unstable. The Pugh’s (B/G) and Poisson’s ratios confirm that the stable alloys are ductile.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Configurational stability of a crack propagating in a material with mode-dependent fracture energy – Part II: Drift of fracture facets in mixed-mode I+II+III

In earlier papers (Leblond et al., 2011; 2019), we presented linear stability analyses of the coplanar propagation of a crack loaded in mixed-mode I+III, based on a “double” propagation criterion combining (Griffith, 1920)’s energetic condition and (Goldstein and Salganik, 1974)’s principle of local symmetry. The difference between the two papers was that in the more recent one, the local value of the critical energy-release-rate was no longer considered as a constant, but heuristically allowed to depend upon the ratio of the local mode III to mode I stress intensity factors. This led to a much improved, qualitatively acceptable agreement of theory and experiments, for the “threshold” value of the ratio of the unperturbed mode III to mode I stress intensity factors, above which coplanar propagation becomes unstable. In this paper, the analysis is extended to the case where a small additional mode II loading component is present in the initially planar configuration of the crack, generating a small, general kink of this crack from the moment it is applied. The main new effect resulting from presence of such a loading component is that the instability modes present above the threshold must drift along the crack front during its propagation. This prediction may be useful for future theoretical interpretations of a number of experiments where such a drifting motion was indeed observed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-resolution rovibrational spectroscopy of trans -formic acid in the v 1 OH stretching fundamental: Dark state coupling and evidence for charge delocalization dynamics

High-resolution infrared (IR) reduced-Doppler absorption spectra of jet-cooled gas phase trans-formic acid in the v 1 OH stretching fundamental region are reported for the first time, obtained by supersonically expanding trans- formic acid/Ar mixtures through a slit jet nozzle source and rotationally cooling to T rot ≈ 10.9(5) K, with ab- sorption signals recorded by high-resolution difference-frequency IR absorption spectroscopy. Two a/b-type rovibrational bands of comparable intensity, one ~10-fold weaker b-type band, and one ~6-fold weaker a-type band are observed, with vibrational band origins at 3570.493(5), 3566.793(5), 3560.032(9), and 3534.6869(2) cm –1 , respectively. Based on previous Raman jet spectroscopic work by Nejad and Sibert [A. Nejad, E.L. Sibert III, The Raman jet spectrum of trans-formic acid and its deuterated isotopologs: Combining theory and experi- ment to extend the vibrational database, J. Chem. Phys. 154(6) (2021) 064301.], these four rovibrational bands have been assigned to v 1 , (v 2 + v 7 ), (v 6 + 2v 7 + 2v 9 ), and 2v 3 , respectively. Specifically, two of the three upper dark states (2 1 7 1 (a') and 6 1 7 2 9 2 (a')) are close enough to the “bright” 1 1 (a') state to facilitate strong anharmonic resonance interactions, which results in intensity mixing into the two zero-order bands that would otherwise be “dark”. Furthermore, our high-resolution spectral analysis reveals that there are local rotational crossings be- tween these zero-order 1 1 and 2 1 7 1 states resulting in extra lines (i.e., some upper levels in the nominally v 1 band have majority zero-order 2 1 7 1 state character). This motivates development of a 3 coupled state (1 1 , 2 1 7 1 , and 6 1 7 2 9 2 ) picture to aid in the spectral analysis, which is able to match all 3 observed band origins and relative band intensities, as well as indicate the necessity of multistate (> 2) coupling. Though limited by range of J and Ka levels (J’ ≤ 9 and K a ’ ≤ 3) populated at supersonic jet temperatures, this work offers first precision spec- troscopic analysis of trans-formic acid in the v 1 OH stretch region, which should aid in assignment of the more complete yet highly congested room temperature FTIR spectra. Lastly, and in sharp contrast to the spectral complexity in the three predominantly b-type bands, the lone a-type 2v 3 rovibrational band at 3534.6869(2) cm –1 is well described by a simple, rigid asymmetric top Hamiltonian.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Experimental Measurement of Particle-to-Particle Heat Transfer in Nanoparticle Solids

Thermal conductivity in nanoparticle solids has been previously reported in the range of 0.1-1 W m -1 K -1 , which is a much smaller variation than the orders of magnitude differences achievable in electrical conductivity of similar systems. Both the low absolute magnitude of thermal conductivity and the relative insensitivity compared to electrical conductivity may be largely attributed to the poor interfacial thermal conductance of the many interfaces of the nanocrystal solid, but a direct experimental study of these interfaces is challenging. Here, in this work, we overcome this challenge via direct spectroscopic observation of heat flow within the components of a nanocrystal solid. These thermal transfers are studied by mixing two distinct types of particles: one that serves as a selectively excited antenna to inject heat and the other as the thermal acceptor to report the time-dependent change in temperature. Using transient spectroscopy, the equilibration between the heat donor and heat acceptor is observed to require similar to ~300 ps at room temperature, speeds up at reduced temperature, and has only weak sensitivity to the relative stoichiometry of the components or the intervening ligands. These results contrast strongly with the 10-20 ps time-scale of through-bond heat transfer at the ligand-particle surface and highlight the substantially lower interfacial thermal conductance of particle-to-particle transport without covalent bonding. It is also found, serendipitously, that the mixed composite films show an unexpected, substantially enhanced nonlinear absorption at the resonant wavelength of the plasmonic particles, which is tentatively attributed to a local field enhancement.

heat transfer↗
DOE OSTI2021

Origin of the $ν$ = 1/2 fractional quantum Hall effect in wide quantum wells

The nature of the fractional quantum Hall effect at ν = 1/2, observed in wide quantum wells al- most three decades ago, is still under debate. Previous studies have investigated it by the variational Monte Carlo method, which assumes that the transverse wave function and the gap between the symmetric and antisymmetric subbands obtained in a local density approximation at zero magnetic field remain valid even at high perpendicular magnetic fields; this method also ignores the effect of Landau level mixing. We develop in this work a three-dimensional fixed phase diffusion Monte Carlo method, which gives, in a single framework, the total energies of various candidate states in a finite width quantum well, including Landau level mixing, directly in a large magnetic field. This method can be applied to one-component states, and also to two-component states in the limit where the symmetric and antisymmetric bands are nearly degenerate. Our three-dimensional fixed-phase diffusion Monte Carlo calculations find that the one-component composite-fermion Fermi sea and the one-component Pfaffian states are very close in energy for a range of quantum well widths and densities, suggesting that the observed 1/2 fractional quantum Hall state in wide quantum wells is likely to be the one-component Pfaffian state. Furthermore, we hope that this will motivate further experimental studies of this state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Small Reactors in Microgrids: Technoeconomic Analysis

This report presents the results of technoeconomic analysis that advances understanding of the potential of small modular reactors and microreactors, collectively referred to as small reactors (SRs) in this report, in microgrids. This analysis was conducted using a proxy model for SR in microgrids based on the datapoints that were identified and explored in a predecessor report “Small Reactors in Microgrids: Technical Studies Guidance.” The results and the subsequent comparative analysis in this report show that SRs could be a cost-competitive generation option when capital costs are modeled considering potential economies of scale in sizing. If the CO 2 tax is imposed on carbon fuels, SRs would be even more attractive than gas generators. Then, SRs in microgrids would play a pivotal role in reducing the carbon footprint at the local distribution level. However, it is particularly important to identify the most suitable use cases for early adoption and the right balance of generation mix with other clean technologies as SRs achieve a level of technological and financial maturity.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Analysis of Deformation and Fracture Mechanisms in the Harvested High-Dose Baffle-Former Bolt with Stress-Corrosion Cracks Formed While in Service

This report presents the results of advanced mechanical testing conducted on miniature tensile specimens excised from an irradiated baffle-former bolt, a commercial pressurized water reactor component. The specimens were extracted from the midsection of the bolt shank, where the estimated damage dose reached 23 displacements per atom. The mechanical testing included the following tests: (1) conventional tensile testing at room temperature, augmented by digital image correlation (DIC) to enable noncontact strain measurements, and (2) in situ tensile testing within a scanning electron microscopy (SEM) instrument equipped with energy-dispersive x-ray spectroscopy (EDS) and electron backscatter diffraction (EBSD) detectors to evaluate active deformation and fracture mechanisms. Additionally, SEM fractographic analysis revealed alterations in the fracture mechanism from a predominantly ductile fracture in nonirradiated steel to a mixed fracture mode (still dominating ductile and minor cleavage spots) in irradiated specimens derived from the baffle bolts. The findings indicate a complex strain localization behavior for in-service irradiated steel specimens. Beyond conventional necking at the macro scale and defect-free channel formation at the micro scale, DIC results identified the presence of deformation bands approximately 100 μm in width. These bands consist of chains of grains exhibiting elevated local strain levels and may be considered an intermediate or mesoscale level of strain localization. These bands become discernible near the yield stress as localized hot spots, areas of elevated strain, persisting throughout most of the experiment. The formation of mesoscale deformation bands as a strain localization mechanism may exacerbate the defect-free channel formation in irradiated materials, further promoting irradiation-assisted stress corrosion crack initiation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1978

Agglutinates as recorders of fossil soil compositions

The composition of agglutinates in polished sections of the Apollo 17 drill core was studied in an attempt to deduce the nature of the Taurus-Littrow valley regolith prior to the formation of the Camelot and Central Cluster craters. The agglutinate compositions in the soils differed from the host soil compositions except for samples from the North Massif. Local materials from the valley floor and the massifs appear to form the pre-Central Cluster regolith. It is also shown that chemical mixing models for bulk soil compositions can be misleading unless the petrologic characteristics of each soil are taken into account.

Taylor, G. J.↗
NASA NTRS1991

Cloud albedo control by cloud-top entrainment

Marine stratus and stratocumulus clouds exert a considerable influence on the earth's heat budget, mainly due to their high albedos relative to the ocean surface. It is therefore important to understand the processes that control the radiative properties of these extensive cloud systems, particularly during daylight hours. Aircraft measurements of a stratocumulus cloud deck taken around local noon during the 1987 field phase of the First International Satellite Cloud Climatology Project Regional Experiment are the topic of this paper. A mixing line analysis of data from a series of flight tracks across a strong gradient in cloud albedo provides evidence that variations in the water vapor content of the air above the marine inversion can be responsible for the albedo change. The implications of this unexpected result for climate modeling are discussed.

Hanson, Howard P.↗
NASA NTRS2016

Elevated Aerosol Layers and Their Radiative Impact over Kanpur During Monsoon Onset Period

Accurate information about aerosol vertical distribution is needed to reduce uncertainties in aerosol radiative forcing and its effect on atmospheric dynamics. The present study deals with synergistic analyses of aerosol vertical distribution and aerosol optical depth (AOD) with meteorological variables using multisatellite and ground-based remote sensors over Kanpur in central Indo-Gangetic Plain (IGP). Micro-Pulse Lidar Network-derived aerosol vertical extinction (sigma) profiles are analyzed to quantify the interannual and daytime variations during monsoon onset period (May-June) for 2009-2011. The mean aerosol profile is broadly categorized into two layers viz., a surface layer (SL) extending up to 1.5 km (where sigma decreased exponentially with height) and an elevated aerosol layer (EAL) extending between 1.5 and 5.5 km. The increase in total columnar aerosol loading is associated with relatively higher increase in contribution from EAL loading than that from SL. The mean contributions of EALs are about 60%, 51%, and 50% to total columnar AOD during 2009, 2010, and 2011, respectively. We observe distinct parabolic EALs during early morning and late evening but uniformly mixed EALs during midday. The interannual and daytime variations of EALs are mainly influenced by long-range transport and convective capacity of the local emissions, respectively. Radiative flux analysis shows that clear-sky incoming solar radiation at surface is reduced with increase in AOD, which indicates significant cooling at surface. Collocated analysis of atmospheric temperature and aerosol loading reveals that increase in AOD not only resulted in surface dimming but also reduced the temperature (approximately 2-3 C) of lower troposphere (below 3 km altitude). Radiative transfer simulations indicate that the reduction of incoming solar radiation at surface is mainly due to increased absorption by EALs (with increase in total AOD). The observed cooling in lower troposphere in high aerosol loading scenario could be understood as a dynamical feedback of EAL-induced stratification of lower troposphere. Further, the observed radiative effect of EALs increases the stability of the lower troposphere, which could modulate the large-scale atmospheric dynamics during monsoon onset period. These findings encourage follow-up studies on the implication of EALs to the Indian summer monsoon dynamics using numerical models.

aerosol vertical distribution↗
DOE OSTI2022

Study of Photocarriers Lifetime Distribution in a-Si:H via Magneto-photoconductivity and Magneto-Photoluminescence

In this report the magneto-photoluminescence (MPL) of localized photocarriers and magneto-photoconductivity (MPC) of delocalized photocarriers in amorphous hydrogenated silicon (a-Si:H) films and devices, respectively, are investigated. Both responses are caused by mixing of spin sublevels in the photogenerated electron–hole (e–h) pairs that alters their recombination and dissociation rates. The spin mixing occurs by a combination of hyperfine interaction (HFI) between spin ½ photocarriers and neighboring 29 Si and 1 H nuclei, and the Δg mechanism which originates from a difference in the Landé g-factors of electrons and holes. The existing disorder in a-Si:H films leads to dispersive field response that is described by a unique dispersive parameter α < 1, from which the e–h lifetime distribution, g(τ) is obtained. The mean e–h lifetime is found to be ≈12 ns for the high-energy, relatively delocalized photocarriers generating the photocurrent, as compared to ≈200 ps for the lower energy, trapped e–h pairs which yield photoluminescence. The MPL(B) and MPC(B) responses in a-Si:H subjected to prolonged illumination that causes Staebler–Wronski type degradation, and subsequent annealing are studied. The illumination-induced photocarrier localization that enhances the HFI component is found, which dramatically decreases upon annealing; this method can assess optoelectronic device degradation.

Staebler-Wronski effect↗
DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charge order textures induced by non-linear couplings in a half-doped manganite

Abstract The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground states are stabilized. Here we show that cryogenic scanning transmission electron microscopy (cryo-STEM) enables direct mapping of local symmetries and order at the intra-unit-cell level in the model charge-ordered system Nd 1/2 Sr 1/2 MnO 3 . In addition to imaging the prototypical site-centered charge order, we discover the nanoscale coexistence of an exotic intermediate state which mixes site and bond order and breaks inversion symmetry. We further show that nonlinear coupling of distinct lattice modes controls the selection between competing ground states. The results demonstrate the importance of lattice coupling for understanding and manipulating the character of electronic self-organization and that cryo-STEM can reveal local order in strongly correlated systems at the atomic scale.

42 ENGINEERING↗
NASA NTRS1990

Pre-mixed flame simulations for non-unity Lewis numbers

A principal effect of turbulence on premixed flames in the flamelet region is to wrinkle the flame fronts. For non-unity Lewis numbers (Le), the local flame structure is altered in curved regions. This effect is examined using direct numerical simulations of the three dimensional, constant density, decaying isotropic turbulence with a single step, finite rate chemical reaction. Simulations of Lewis numbers 0.8, 1.0, and 1.2 are compared. The turbulent flame speed, S(sub T), increases as Le decreases. The correlation between S(sub T) and u prime found in previous Le = 1 simulations has a strong Lewis number dependency. The variance of the pdf of the flame curvature increases as Le decreases, indicating that the flames become more wrinkled. A strong correlation between local flame speed and curvature was found. For Le greater than 1, the flame speed increases in regions concave towards the products and decreases in convex regions. The opposite correlation was found for Le less than 1. The mean temperature of the products was also found to vary with Lewis number. For Le = 0.8, it is less than the adiabatic flame temperature and for Le = 1.2 it is greater.

Rutland, C. J.↗
NASA NTRS2001

Rotation of EOFs by the Independent Component Analysis: Towards A Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

The Independent Component Analysis is a recently developed technique for component extraction. This new method requires the statistical independence of the extracted components, a stronger constraint that uses higher-order statistics, instead of the classical decorrelation, a weaker constraint that uses only second-order statistics. This technique has been used recently for the analysis of geophysical time series with the goal of investigating the causes of variability in observed data (i.e. exploratory approach). We demonstrate with a data simulation experiment that, if initialized with a Principal Component Analysis, the Independent Component Analysis performs a rotation of the classical PCA (or EOF) solution. This rotation uses no localization criterion like other Rotation Techniques (RT), only the global generalization of decorrelation by statistical independence is used. This rotation of the PCA solution seems to be able to solve the tendency of PCA to mix several physical phenomena, even when the signal is just their linear sum.

Aires, Filipe↗
NASA NTRS2000

Rotation of EOFs by the Independent Component Analysis: Towards a Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

The Independent Component Analysis is a recently developed technique for component extraction. This new method requires the statistical independence of the extracted components, a stronger constraint that uses higher-order statistics, instead of the classical decorrelation, a weaker constraint that uses only second-order statistics. This technique has been used recently for the analysis of geophysical time series with the goal of investigating the causes of variability in observed data (i.e. exploratory approach). We demonstrate with a data simulation experiment that, if initialized with a Principal Component Analysis, the Independent Component Analysis performs a rotation of the classical PCA (or EOF) solution. This rotation uses no localization criterion like other Rotation Techniques (RT), only the global generalization of decorrelation by statistical independence is used. This rotation of the PCA solution seems to be able to solve the tendency of PCA to mix several physical phenomena, even when the signal is just their linear sum.

Aires, Filipe↗