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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Refining whisker size of 2024Al/Al18B4O33w composite through extrusion and its effects on the material's micro-structures and mechanical properties

Highlights: • The nonuniform distributions of stress and velocity along whisker lead to whisker breakage. • The microcrack between broken whiskers can propagate into interface or matrix, related to the wedge angle of broken whisker. • The whisker breakage and staggered result in the decreasing distance between neighboring whiskers. • The smaller distance between neighboring whiskers reduces the resistance to the propagation of crack resulting in the lower ultimate tensile strength of extruded composite. - Abstract: Hot extrusion is used to improve the distribution of whiskers and refine the whisker sizes of 2024Al/Al{sub 18}B{sub 4}O{sub 33}w composite. The grain size and the ultimate tensile strength of the extruded 2024Al/Al{sub 18}B{sub 4}O{sub 33}w composite are analyzed. The results show that the average length of whiskers decreases due to the whisker breakage. The nonuniform distributions of stress and velocity along the whisker lead to whisker breakage. The microcrack between the broken whiskers can propagate into the interface or the matrix, related to the wedge angle of the broken whisker. The extrusion is beneficial to the whisker staggered and makes it easy for the microcracks filled with matrix. The whisker breakage and the whisker staggered result in the decreasing distance between the neighboring whiskers. Due to the dislocation motion constrained by matrix and the overlap of the deformation areas, the decreasing distance between the neighboring whiskers promoting the recrystallization results in the smaller grain size. During tensile tests, due to the smaller resistance with the smaller distance between the neighboring whiskers, the cracks between the progressive broken whiskers are easy to coalesce resulting in the lower ultimate tensile strength of the extruded composite.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Calculation of Dynamical Response Functions Using a Bound-State Method

Abstract We investigate a method to extract response functions (dynamical polarisabilities) directly from a bound-state approach applied to calculations of perturbation-induced reactions. The use of a square-integrable basis leads to a response in the form of a sum of $$\delta $$ δ functions. We integrate this over energy and fit a smooth function to the resulting stepwise-continuous one. Its derivative gives the final approximation to the physical response function. We show that the method reproduces analytical results where known, and analyse the details for a variety of models. We apply it to some simple models, using the stochastic variational method as the numerical method. Albeit we find that this approach, and other numerical techniques, have some difficulties with the threshold behavior in coupled-channel problems with multiple thresholds, its stochastic nature allows us to extract robust results even for such cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Investigation on paper cup waste degradation by bacterial consortium and Eudrillus eugeinea through vermicomposting

Highlights: • This piece of work high lights the addition of microbial consortia to the vermin bin reduces the period of degradation of paper cup waste. • This study proves the degradation of paper cup waste through the instrumental analysis like FT-IR, SEM and XRD. • This experimental work leads to the fine separation of polyethylene terephthalate (PET) from paper cups through the action of microbial consortium. • This work highlights the reuse of waste (paper cup waste) into value added product (Organic manure). - Abstract: Disposable Paper cups are a threat to the environment and are composed of 90% high strength paper with 5% thin coating of polyethylene. This polyethylene prevents the paper cup from undergoing degradation in the soil. Hence, in the present study two different approaches towards the management of paper cup waste through vermicomposting technology has been presented. The experimental setup includes 2 plastic reactors namely Vermicompost (VC) (Cow dung + Paper cup waste + Earthworm (Eudrillus eugeinea)) and Vermicompost with bacterial consortium (VCB) (Cow dung + Paper cup waste + Eudrillus eugeinea + Microbial consortia such as Bacillus anthracis, B. endophyticus, B. funiculus, B. thuringiensis, B. cereus, B. toyonensis, Virigibacillius chiquenigi, Acinetobacter baumanni and Lactobacillus pantheries). After treatment the physicochemical parameters were analysed. The results showed that the values of TOC (26.52 and 37.47%), TOM (36.01 and 33.13%) and C/N (15.02 and 11.92%) ratio are reduced in both VC and VCB whereas, the values of pH (8.01 and 7.56), EC (1.2–1.9 µs{sup −1} and 1.4–1.9 µs{sup −1}), TP (46.1 and 51%), TMg (50.52 and 64.3%), TCa (50 and 64%), TNa (1.39 and 1.75%) and TK (1.75 and 1.86%) have increased. This study substantiates the addition of the microbial consortia augmenting the degradation in VCB reactor by reducing the period of process from 19 to 12 weeks. Further the characterisation of the vermicompost prepared from paper cup with FT-IR shows high degradation of carboxylic and aliphatic group; SEM analysis shows the disaggregation of cellulose and lignin; XRD shows the degradation of cellulose. All these analyses endorse the degradation of the paper cup waste faster with microbes (VCB). Thus, this present study high lights management of the paper cup waste in a relatively short period of time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A DFT Investigation of the Mechanism of Propene Ammoxidation over α-Bismuth Molybdate

We investigated the mechanisms and energetics for the propene oxidation and ammoxidation occurring on the (010) surface of Bi 2 Mo 3 O 12 using density functional theory (DFT). An energetically feasible sequence of elementary steps for propene oxidation to acrolein, propene ammoxidation to acrylonitrile, and acrolein ammoxidation to acrylonitrile is proposed. Consistent with experimental findings, the rate-limiting step for both propene oxidation and ammoxidation is the initial hydrogen abstraction from the methyl group of propene, which is calculated to have an apparent activation energy of 27.3 kcal/mol. The allyl species produced in this reaction is stabilized as an allyl alkoxide, which can then undergo hydrogen abstraction to form acrolein or react with ammonia adsorbed on under-coordinated surface Bi 3+ cations to form allylamine. Dehydrogenation of allylamine is shown to produce acrylonitrile, whereas reaction with additional adsorbed ammonia leads to the formation of acetonitrile and hydrogen cyanide. The dehydrogenation of allyalkoxide species is found to have a significantly higher activation barrier than reaction with adsorbed ammonia, consistent with the observation that very little acrolein is produced when ammonia is present. Finally, we found that rapid reoxidation of the catalyst surface to release wate the driving force for all reactions involving the cleavage of C-H or N-H bonds, because practically all of these steps are endothermic. (Chemical Equation Presented).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Understanding End‐of‐Century Snowpack Changes Over California's Sierra Nevada

Abstract This study uses dynamical and statistical methods to understand end‐of‐century mean changes to Sierra Nevada snowpack. Dynamical results reveal that middle‐elevation watersheds experience considerably more rain than snow during winter, leading to substantial snowpack declines by spring. Despite some high‐elevation watersheds receiving slightly more snow in January and February, the warming signal still dominates across the wet season and leads to notable declines by springtime. A statistical model is created to mimic dynamical results for 1 April snowpack, allowing for an efficient downscaling of all available general circulation models from the Coupled Model Intercomparison Project phase 5. For all general circulation models and emission scenarios, dramatic 1 April snowpack loss occurs at elevations below 2,500 m, despite increased precipitation in many general circulation models. Only 36% (±12%) of historical 1 April total snow water equivalent volume remains at the century's end under a “business‐as‐usual” emission scenario, with 70% (±12%) remaining under a realistic “mitigation” scenario.

Sun, Fengpeng↗
DOE OSTI2018

Transformation from crystalline precursor to perovskite in PbCl2-derived MAPbI3

Abstract Understanding the formation chemistry of metal halide perovskites is key to optimizing processing conditions and realizing enhanced optoelectronic properties. Here, we reveal the structure of the crystalline precursor in the formation of methylammonium lead iodide (MAPbI 3 ) from the single-step deposition of lead chloride and three equivalents of methylammonium iodide (PbCl 2 + 3MAI) (MA = CH 3 NH 3 ). The as-spun film consists of crystalline MA 2 PbI 3 Cl, which is composed of one-dimensional chains of lead halide octahedra, coexisting with disordered MACl. We show that the transformation of precursor into perovskite is not favored in the presence of MACl, and thus the gradual evaporation of MACl acts as a self-regulating mechanism to slow the conversion. We propose the stable precursor phase enables dense film coverage and the slow transformation may lead to improved crystal quality. This enhanced chemical understanding is paramount for the rational control of film deposition and the fabrication of superior optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quantum simulation of molecules without fermionic encoding of the wave function

Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencoded N -qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H 4 is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Faradaic efficiency in protonic-ceramic electrolysis cells

Abstract Proton-conducting ceramics (e.g. doped barium zirconates or cerates) are typically mixed ionic-electronic conductors (MIECs). The electronic conduction, typically in the form of positively charged small polarons or electron holes, leads to ‘electronic leakage.’ In an ideal steam-electrolysis cell, one gas-phase H 2 molecule is produced from every two electrons delivered from an external power source. In other words, such ideal behavior achieves 100% faradaic efficiency. However, the electronic flux associated with MIEC membranes contributes to reduced faradaic efficiency. The present paper develops a model that predicts the behavior of faradaic efficiency as a function of electrolysis-cell operating conditions. Although the model framework is more general, the paper focuses on the behavior of a cell based upon a BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3 − δ (BCZYYb) membrane. The study predicts the effects of operating conditions, including temperature, pressure, and gas compositions.

Zhu, Huayang↗
DOE OSTI2021

DeepMerge – II. Building robust deep learning algorithms for merging galaxy identification across domains

In astronomy, neural networks are often trained on simulation data with the prospect of being used on telescope observations. Unfortunately, training a model on simulation data and then applying it to instrument data leads to a substantial and potentially even detrimental decrease in model accuracy on the new target dataset. Simulated and instrument data represent different data domains, and for an algorithm to work in both, domain-invariant learning is necessary. Here we employ domain adaptation techniques— Maximum Mean Discrepancy (MMD) as an additional transfer loss and Domain Adversarial Neural Networks (DANNs)— and demonstrate their viability to extract domain-invariant features within the astronomical context of classifying merging and non-merging galaxies. Additionally, we explore the use of Fisher loss and entropy minimization to enforce better in-domain class discriminability. We show that the addition of each domain adaptation technique improves the performance of a classifier when compared to conventional deep learning algorithms. We demonstrate this on two examples: between two Illustris-1 simulated datasets of distant merging galaxies, and between Illustris-1 simulated data of nearby merging galaxies and observed data from the Sloan Digital Sky Survey. The use of domain adaptation techniques in our experiments leads to an increase of target domain classification accuracy of up to ~20%. With further development, these techniques will allow astronomers to successfully implement neural network models trained on simulation data to efficiently detect and study astrophysical objects in current and future large-scale astronomical surveys.

galaxies: interactions↗
DOE OSTI2021

Assessing climate change impacts on live fuel moisture and wildfire risk using a hydrodynamic vegetation model

Abstract. Live fuel moisture content (LFMC) plays a critical role in wildfire dynamics, but little is known about responses of LFMC to multivariate climate change, e.g., warming temperature, CO2 fertilization, and altered precipitation patterns, leading to a limited prediction ability of future wildfire risks. Here, we use a hydrodynamic demographic vegetation model to estimate LFMC dynamics of chaparral shrubs, a dominant vegetation type in fire-prone southern California. We parameterize the model based on observed shrub allometry and hydraulic traits and evaluate the model's accuracy through comparisons between observed and simulated LFMC of three plant functional types (PFTs) under current climate conditions. Moreover, we estimate the number of days per year of LFMC below 79 % (which is a critical threshold for wildfire danger rating of southern California chaparral shrubs) from 1960 to 2099 for each PFT and compare the number of days below the threshold for medium and high greenhouse gas emission scenarios (RCP4.5 and 8.5). We find that climate change could lead to more days per year (5.2 %–14.8 % increase) with LFMC below 79 % between the historical (1960–1999) and future (2080–2099) periods, implying an increase in wildfire danger for chaparral shrubs in southern California. Under the high greenhouse gas emission scenario during the dry season, we find that the future LFMC reductions mainly result from a warming temperature, which leads to 9.1 %–18.6 % reduction in LFMC. Lower precipitation in the spring leads to a 6.3 %–8.1 % reduction in LFMC. The combined impacts of warming and precipitation change on fire season length are equal to the additive impacts of warming and precipitation change individually. Our results show that the CO2 fertilization will mitigate fire risk by causing a 3.5 %–4.8 % increase in LFMC. Our results suggest that multivariate climate change could cause a significant net reduction in LFMC and thus exacerbate future wildfire danger in chaparral shrub systems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2020

Using Climate Models to Learn: Investigating the Phenomenon of Increasing Surface Air Temperatures Using a Global Climate Modeling Approach

Since 1880, Earth’s average global temperature has increased by approximately 1.4 °F (0.8 °C). Approximately two-thirds of the warming has occurred since 1975 (Wuebbles, Easterling, Hayhoe, et al. 2017). Despite consensus about global climate change (GCC) within the scientific community, students struggle to comprehend - why temperatures are increasing globally - at what rate this change is occurring, and - how climate scientists predict Earth’s future climate. These challenges are due, in part, to the abstraction inherent to understanding GCC, a phenomenon that occurs over long periods of time (past and future), and over large regions (regional and global). With the adoption of the Next Generation Science Standards (NGSS Lead States 2013), GCC is emphasized at the secondary school level, with a focus on analyzing and understanding the evidence for GCC (HS-ESS3-1), climate modeling (HS-ESS2-6, HS-ESS3-5), and the impact of humans on the environment (HS-LS2-7, HS-ESS3-6).

climate models↗
NASA NTRSDate not supplied

Velocity and Temperature Measurements in High-speed Flows with Naturally Present Dust Particles Using Rayleigh and Mie Scattering

Dust particles and occasional moisture condensations are unavoidable reality of all wind tunnels. On the path to pursue a goal of velocity and temperature measurements in large transonic and supersonic wind tunnels we have created a tabletop, spectrally resolved, Rayleigh-Mie scattering setup around a small jet fed by ambient and lightly seeded air to determine the viability and accuracy of the technique. The other reality of a wind tunnel setup is the background scattering or the glare at laser frequency, which contaminates the Rayleigh-Mie scattered light. This is simulated by backgrounds with different reflectivity towards the collection optics. Light from a CW laser is delivered via an optical fiber and the scattered light is spectrally resolved using a stabilized Fabry-Perot interferometer, followed by imaging on an EMCCD camera. A model of the of the combined background glare, Mie scattering, and the Rayleigh spectrum was fitted to the camera image using maximum likelihood estimation. Since the background glare occurs at the known frequency of the incident light and the Mie scattering peak corresponds to the Doppler shift from the bulk velocity, both were easily identified, and provided a measure of flow velocity. Preliminary results show that the Rayleigh spectrum can also be resolved, which provides a measure of temperature. It is observed that a slight drift of the laser frequency during data collection affected fitting of the model function leading to larger error. A feedback loop-based stabilization system is on development to take advantage of slight tunability of the laser via a piezo-control. Preliminary results are presented in the abstract. More extensive data from a systematic survey will be presented in the final paper.

Rayleigh scattering↗
DOE OSTI2021

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Abstract We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and constant cost of evaluation that is comparable to classical analytical models, capable of simulating millions of atoms. Using this approach, we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer. We discover an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature. The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials.

Chemistry↗
DOE OSTI2016

Structure and phase formation behavior and dielectric and magnetic properties of lead iron tantalate-lead zirconate titanate multiferroic ceramics

Highlights: • The multiferroic ceramics consisted of PFT and PZT. • Crystal structure changed from cubic to mixedcubic and tetragonal with increasing PZT content. • Dielectric showed the samples underwent a typical relaxor ferroelectric behavior. • Magnetic properties showed very interesting behavior with square saturated magnetic hysteresis loops. - Abstract: Multiferroic (1 − x)Pb(Fe{sub 0.5}Ta{sub 0.5})O{sub 3}–xPb(Zr{sub 0.53}Ti{sub 0.47})O{sub 3} (or PFT–PZT) ceramics were synthesized by solid-state reaction method. The crystal structure and phase formation of the ceramics were examined by X-ray diffraction (XRD). The local structure surrounding Fe and Ti absorbing atoms was investigated by synchrotron X-ray Absorption Near-Edge Structure (XANES) measurement. Dielectric properties were studied as a function of frequency and temperature using a LCR meter. A vibrating sample magnetometer (VSM) was used to determine the magnetic hysteresis loops. XRD study indicated that the crystal structure of the sample changed from pure cubic to mixed cubic and tetragonal with increasing PZT content. XANES measurements showed that the local structure surrounding Fe and Ti ions was similar. Dielectric study showed that the samples underwent a typical relaxor ferroelectric behavior while the magnetic properties showed very interesting behavior with square saturated magnetic hysteresis loops.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Differential response of the photosynthetic machinery to dehydration in older and younger resurrection plants

Abstract A group of vascular plants called homoiochlorophyllous resurrection plants evolved unique capabilities to protect their photosynthetic machinery against desiccation-induced damage. This study examined whether the ontogenetic status of the resurrection plant Craterostigma pumilum has an impact on how the plant responds to dehydration at the thylakoid membrane level to prepare cells for the desiccated state. Thus, younger plants (<4 months) were compared with their older (>6 months) counterparts. Ultrastructural analysis provided evidence that younger plants suppressed senescence-like programs that are realized in older plants. During dehydration, older plants degrade specific subunits of the photosynthetic apparatus such as the D1 subunit of PSII and subunits of the cytochrome b6f complex. The latter leads to a controlled down-regulation of linear electron transport. In contrast, younger plants increased photoprotective high-energy quenching mechanisms and maintained a high capability to replace damaged D1 subunits. It follows that depending on the ontogenetic state, either more degradation-based or more photoprotective mechanisms are employed during dehydration of Craterostigma pumilum.

Plant Sciences↗
DOE OSTI2016

RNi{sub 8}Si{sub 3} (R=Gd,Tb): Novel ternary ordered derivatives of the BaCd{sub 11} type

The title compounds have been synthesized and characterized both from the structural and magnetic point of view. Both crystallize in a new monoclinic structure strictly related to the tetragonal BaCd{sub 11} type. The structure was solved by means of X-ray single-crystal techniques for GdNi{sub 8}Si{sub 3} and confirmed for TbNi{sub 8}Si{sub 3} on powder data; the corresponding lattice parameters (obtained from Guinier powder patterns) are a=6.3259(2), b=13.7245(5), c=7.4949(3) Å, β=113.522(3)°, V{sub cell}=596.64(3) Å{sup 3} and a=6.3200(2), b=13.6987(4), c=7.4923(2) Å, β=113.494(2)°, V{sub cell}=594.88(2) Å{sup 3}. The symmetry relationship between the tI48-I4{sub 1}/amd BaCd{sub 11} aristotype and the new ordered mS48-C2/c GdNi{sub 8}Si{sub 3} derivative is described via the Bärnighausen formalism within the group theory. The large Gd–Gd (Tb–Tb) distances, mediated via Ni–Si network, likely lead to weak magnetic interactions. Low-field magnetization vs temperature measurements indicate weak and field-sensitive antiferromagnetic ground state, with ordering temperatures of 3 K in GdNi{sub 8}Si{sub 3} and about 2–3 K in TbNi{sub 8}Si{sub 3}. On the other hand, the isothermal field-dependent magnetization data show the presence of competing interactions in both compounds, with a field-induced ferromagnetic behavior for GdNi{sub 8}Si{sub 3} and a ferrimagnetic-like behavior in TbNi{sub 8}Si{sub 3} at the ordering temperature T{sub C/N} of about (or slightly higher than) 3K. The magnetocaloric effect, quantified in terms of isothermal magnetic entropy change ΔS{sub m}, has the maximum values of –19.8 J(kg K){sup −1} (at 4 K for 140 kOe field change) and −12.1 J(kg K){sup −1} (at 12 K for 140 kOe field change) in GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3}, respectively. - Graphical abstract: GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3} compounds are isostructural, and crystallize in a new monoclinic type strictly related to the tetragonal BaCd{sub 11} structure. The large R–R interatomic distances mediated via Ni–Si network lead to a weak magnetism in both compounds. - Highlights: • Novel RNi{sub 8}Si{sub 3} (R=Gd, Tb) compounds have been synthesized and characterized. • GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3} are isostructural compounds, belonging to a new monoclinic structure type. • The monoclinic GdNi{sub 8}Si{sub 3} type is an ordered derivative of the tetragonal BaCd{sub 11} type. • The large R–R interatomic distances mediated via Ni–Si network lead to a weak magnetism. • Both compounds GdNi{sub 8}Si{sub 3} and TbNi{sub 8}Si{sub 3} show antiferromagnetic-like order around 3 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗