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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

In Situ Imaging of Faujasite Surface Growth Reveals Unique Pathways of Zeolite Crystallization

Zeolite crystallization occurs by complex processes involving a variety of possible mechanisms. The sol gel media used to prepare zeolites leads to heterogeneous mixtures of solution and solid states with diverse solute species. At later stages of zeolite synthesis when growth occurs predominantly from solution, classical two-dimensional nucleation and spreading of layers on crystal surfaces via the addition of soluble species is the dominant pathway. At earlier stages, these processes occur in parallel with nonclassical pathways involving crystallization by particle attachment (CPA). The relative roles of solution- and solid-state species in zeolite crystallization have been a subject of debate. Here, in this work, we investigate the growth mechanism of a commercially relevant zeolite, faujasite (FAU). In situ atomic force microscopy (AFM) measurements reveal that supernatant solutions extracted from a conventional FAU synthesis at various times do not result in growth, indicating that FAU growth predominantly occurs from the solid state through a disorder-to-order transition of amorphous precursors. Elemental analysis shows that supernatant solutions are significantly more siliceous than both the original growth mixture and the FAU zeolite product; however, in situ AFM studies using a dilute clear solution with a lower Si/Al ratio revealed three-dimensional growth of surfaces that is distinct from layer-by-layer and CPA pathways. This unique mechanism of growth differs from those observed in studies of other zeolites. Given that relatively few zeolite frameworks have been the subject of mechanistic investigation by in situ techniques, these observations of FAU crystallization raise the question whether its growth pathway is characteristic of other zeolite structures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Single-photon emission from two-dimensional perovskites channeled through low-energy edge states

Two-dimensional perovskites, an emerging family of van der Waals materials with an innate quantum-well structure, exhibit remarkable optical characteristics and compositional tunability. However, their potential as a source for quantum emitters remains unexplored. Here, we investigate low-energy edge states unique to two-dimensional perovskites using comprehensive photoluminescence imaging and spectroscopy, to further leverage them towards uncovering quantum emitters. In contrast to above-bandgap excitation, spatially localized single-photon emitters are realized through sub-bandgap energy excitation at the edges in exfoliated single crystals. Specifically, the sub-bandgap excitation facilitates efficient access to deeply confined states within the bandgap, as charge carriers can channel through low-energy edge states while inhibiting competing processes. Furthermore, we demonstrate single-photon emitters from artificially created edges via strain as well as from two-dimensional perovskites with different quantum-well thicknesses. Our findings provide promising opportunities in the development of two-dimensional quantum emitters, where two-dimensional perovskites may provide added functionalities with versatility in material design, fabrication, and scalability.

Materials for optics↗
DOE OSTI2020

Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell molecules can be generalized for studying radical–molecule interactions, they face challenges arising from the unique characteristics of the electronic structure of open-shell species. In this work, we introduce additional steps that are necessary for the proper treatment of radical–molecule interactions to our previously developed unrestricted Absolutely Localized Molecular Orbital (uALMO)-EDA based on density functional theory calculations. A “polarize-then-depolarize” (PtD) scheme is used to remove arbitrariness in the definition of the frozen wavefunction, rendering the ALMO-EDA results independent of the orientation of the unpaired electron obtained from isolated fragment calculations. The contribution of radical rehybridization to polarization energies is evaluated. It is also valuable to monitor the wavefunction stability of each intermediate state, as well as their associated spin density profiles, to ensure the EDA results correspond to a desired electronic state. The examples suggest that this second generation uALMO-EDA is a useful tool for furthering one's understanding of both energetic and property changes associated with radical–molecule interactions.

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

The sol–gel autocombustion as a route towards highly CO 2 -selective, active and long-term stable Cu/ZrO 2 methanol steam reforming catalysts

The adaption of the sol-gel autocombustion method to the Cu/ZrO 2 system opens new pathways for the specific optimisation of the activity, long-term stability and CO 2 selectivity of methanol steam reforming (MSR) catalysts. Calcination of the same post-combustion precursor at 400 °C, 600 °C or 800 °C allows accessing Cu/ZrO 2 interfaces of metallic Cu with either amorphous, tetragonal or monoclinic ZrO 2 , influencing the CO 2 selectivity and the MSR activity distinctly different. While the CO 2 selectivity is less affected, the impact of the post-combustion calcination temperature on the Cu and ZrO 2 catalyst morphology is more pronounced. A porous and largely amorphous ZrO 2 structure in the sample, characteristic for sol-gel autocombustion processes, is obtained at 400 °C. This directly translates into superior activity and long-term stability in MSR compared to Cu/tetragonal ZrO 2 and Cu/monoclinic ZrO 2 obtained by calcination at 600 °C and 800 °C. The morphology of the latter Cu/ZrO 2 catalysts consists of much larger, agglomerated and non-porous crystalline particles. Based on aberration-corrected electron microscopy, we attribute the beneficial catalytic properties of the Cu/amorphous ZrO 2 material partially to the enhanced sintering resistance of copper particles provided by the porous support morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Growth of PdCoO 2 by ozone-assisted molecular-beam epitaxy

We report the in situ , direct epitaxial synthesis of (0001)-oriented PdCoO 2 thin films on c-plane sapphire using ozone-assisted molecular-beam epitaxy. The resulting films have smoothness, structural perfection, and electrical characteristics that rival the best in situ grown PdCoO 2 thin films in the literature. Metallic conductivity is observed in PdCoO 2 films as thin as ~2.0 nm. The PdCoO 2 films contain 180° in-plane rotation twins. Scanning transmission electron microscopy reveals that the growth of PdCoO 2 on the (0001) surface of Al 2 O 3 begins with the CoO 2 layer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fractal dimension of optical cirrus in Stripe82

ABSTRACT The geometric characteristics of dust clouds provide important information on the physical processes that structure such clouds. One of such characteristics is the 2D fractal dimension D of a cloud projected on to the sky plane. In previous studies, which were mostly based on infrared (IR) data, the fractal dimension of individual clouds was found to be in a range from 1.1 to 1.7 with a preferred value of 1.2–1.4. In this work, we use data from Stripe82 of the Sloan Digital Sky Survey to measure the fractal dimension of the cirrus clouds. This is done here for the first time for optical data with significantly better resolution as compared to IR data. To determine the fractal dimension, the perimeter-area method is employed. We also consider IR (IRAS and Herschel) counterparts of the corresponding optical fields to compare the results between the optical and IR. We find that the averaged fractal dimension across all clouds in the optical is $\langle D \rangle =1.69^{+0.05}_{-0.05}$ which is significantly larger than the fractal dimension of its IR counterparts $\langle D\rangle =1.38^{+0.07}_{-0.06}$. We examine several reasons for this discrepancy (choice of masking and minimal contour level, image and angular resolution, etc.) and find that for approximately half of our fields the different angular resolution (point spread function) of the optical and IR data can explain the difference between the corresponding fractal dimensions. For the other half of the fields, the fractal dimensions of the IR and visual data remain inconsistent, which can be associated with physical properties of the clouds, but further physical simulations are required to prove it.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

First-principles theory of the Dirac semimetal Cd 3 As 2 under Zeeman magnetic field

Time-reversal broken Weyl semimetals have attracted much attention recently, but certain aspects of their behavior, including the evolution of their Fermi surface topology and anomalous Hall conductivity with Fermi-level position, have remained underexplored. A promising route to obtain such materials may be to start with a nonmagnetic Dirac semimetal and break time-reversal symmetry via magnetic doping or magnetic proximity. Here we explore this scenario in the case of the Dirac semimetal Cd 3 As 2 , based on first-principles density-functional calculations and subsequent low-energy modeling of Cd 3 As 2 in the presence of a Zeeman field applied along the symmetry axis. We clarify how each four-fold degenerate Dirac node splits into four Weyl nodes, two with chirality ±1 and two higher-order nodes with chirality ±2. Using a minimal k · p model Hamiltonian whose parameters are fit to the first-principles calculations, we detail the evolution of the Fermi surfaces and their Chern numbers as the Fermi energy is scanned across the region of the Weyl nodes at fixed Zeeman field. We also compute the intrinsic anomalous Hall conductivity as a function of Fermi-level position, finding a characteristic inverted-dome structure. Cd 3 As 2 is especially well suited to such a study because of its high mobility, but the qualitative behavior revealed here should be applicable to other Dirac semimetals as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Research on the Influence Mechanism of the High‐Steep Slope on the Deformation Characteristics of Bridge Substructure

With the development of the Chinese railway, the high‐steep slope is irreversible to be faced; especially under severe conditions such as heavy rainfall and earthquake, this kind of slope is prone to geological disasters, which seriously affects the safety and stability of the bridge substructure. Aiming to this, long‐term monitorization and numerical analysis were carried out in this research, and the influence mechanism of the high‐steep slopes on the stress and deformation characteristics of the bridge structure was studied. The research results show that under the effect of rainfall and earthquake, the original stress balance in the high‐steep slope is broken, and the possibility of landslide thrust increases; under the comprehensive impact of residual landslide thrust, traction force at slope foot, vertical gravity of bridge slab and vehicle, and the bridge cap will deform. Besides, the deformation of the bridge pier exceeds the allowable lateral displacement of the top of the bridge pier, reaching 111.7%∼112.4% of the limit, which seriously affects the stability of the bridge structure and the safety of the railway service. Therefore, by increasing the support strength of the slope foot and the diameter of the bridge pile foundation, the traction force of the slope foot can be reduced, and the sliding resistance of the bridge pile foundation can be improved so as the safety of the bridge structure can be promoted.

Zhang, Yufang (ORCID:0000000348912060)↗
DOE OSTI2021

Improved chemical pulping and saccharification of a natural mulberry mutant deficient in cinnamyl alcohol dehydrogenase

Lignin content and its molecular structure influence various wood characteristics. In this study, the anatomical and physicochemical properties of wood derived from a naturally occurring mulberry mutant deficient in cinnamyl alcohol dehydrogenase (CAD), a key enzyme in lignin biosynthesis, were analyzed using conventional staining assays on stem sections, length and width measurements of xylem fiber cells, wood pulping and saccharification assays, and sugar compositional analysis of extractive-free wood powder. Here, the present data indicate that the mutation in the CAD gene leads to improved wood delignification efficiency, increased pulp yield under alkaline pulping conditions, and enhanced saccharification efficiency following alkaline pretreatment. This study opens up new avenues for the multipurpose use of the mulberry CAD-deficient mutant as a raw material for biorefinery processes, in addition to its traditional use as a favored feed for silkworms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The kagomé metals RbTi 3 Bi 5 and CsTi 3 Bi 5

Abstract The kagomé metals RbTi 3 Bi 5 and CsTi 3 Bi 5 were synthesized both as polycrystalline powders by heating the elements in an argon atmosphere and as single crystals grown using a self-flux method. The compounds crystallize in the hexagonal crystal system isotypically to KV 3 Sb 5 ( P 6/ mmm , Z = 1, CsTi 3 Bi 5 : a = 5.7873(1), c = 9.2062(1) Å; RbTi 3 Bi 5 : a = 5.773(1), c = 9.065(1) Å). The titanium atoms form a kagomé net with bismuth atoms in the hexagons as well as above and below the triangles. The alkali metal atoms are coordinated by 12 bismuth atoms and form AlB 2 -like slabs between the kagomé layers. Magnetic susceptibility measurements with CsTi 3 Bi 5 and RbTi 3 Bi 5 single crystals reveal Pauli-paramagnetism and traces of superconductivity caused by CsBi 2 /RbBi 2 impurities. Magnetotransport measurements reveal conventional Fermi liquid behavior and quantum oscillations indicative of a single dominant orbit at low temperature. DFT calculations show the characteristic metallic kagomé band structure similar to that of CsV 3 Sb 5 with reduced band filling. A symmetry analysis of the band structure does not reveal an obvious and unique signature of a nontrivial topology.

Chemistry↗
DOE OSTI2023

Performance of Windows in Walls With Continuous Insulation

Window openings in walls are a significant contributor to poor thermal performance because of thermal bridging through the framing members (e.g., studs, joists, plates, bracing) and because windows lack the thermal properties of insulation. Window installation guidance for walls with continuous insulation (CI) is critical for continued market growth of this energy efficiency technology. This research project offers window manufacturers a starting point and a potential path toward developing installation instructions for windows over CI. The objectives of the research include evaluating the common method for installing windows in walls with CI, as well as establishing acceptance criteria for evaluating the performance of windows installed in walls with and without CI. The research measures: 1. The performance characteristics (e.g., water management, structural integrity) of windows in walls without CI. 2. The performance of different thicknesses and types of CI used in walls. 3. The performance of different types of window assemblies (e.g., double-hung windows, mulled double-hung windows, mulled casement windows, and slider windows) installed over CI. 4. The performance of window flange types (e.g., rigid mounting and less robust flanges) installed over CI. 5. Installing windows over CI using baseline installation instructions versus window manufacturer installation instructions. The project’s sequential testing protocol consists of the following: • A water penetration resistance testing adapted from two ASTM standards: E331 (uniform static air pressure in four steps) and E547 (cyclic static air pressure) • A temperature cycling adapted from ASTM E2264 Method B (convective hot air) • A service condition wind loading test adapted from ASTM E330 • A six-month vertical displacement observation phase prior to the structural performance testing • A final water penetration resistance test after vertical displacement observation • A structural performance test adapted from ASTM E330. Key research findings include: • The criterion for passing a water penetration resistance test is that there is no water overflowing at the interior face of the studs. If there is any bubbling or slight pooling of water at the sill, then it must recede after the pressure is removed. Excessive leakage and/or water leaking to the interior face of the framing around the window constitutes a failure. • All single double-hung windows installed directly to lumber or over oriented strand board passed all test protocols. • For most wall specimens, the test results showed that the use of foam sheathing did not affect the performance of the window for water leakage. • All wall specimens underwent temperature cycling. The results indicated that temperature cycling had little to no effect on windows installed over foam sheathing. • For wall specimens that underwent six-month vertical displacement monitoring, the results showed that windows installed over foam sheathing do not sag over time. • The single-hung and double-hung windows installed using window manufacturer installation instructions passed the structural performance test, compared to failures observed in windows that were installed using generic installation instructions. The generic and manufacturer installation methods differed on the following construction details: type of fasteners, fastening patterns on the flanges, and window shimming details. • Additional testing is required to determine methods to improve structural pressure performance of slider windows. Potential solutions that would require additional testing may include fastener spacing, different types of fasteners, masonry window clips, construction adhesive, foam sealant, stronger window flange material, and/or straps.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Scalable and Cost-Effective Roll-To-Roll Additive Manufacturing of Highly Durable and Thermal Insulating Silica-Carbon Aerogel (Final Report)

The research objective of this project is to demonstrate low cost silica aerogel insulation materials with high R-value and low installed price of R7.5/inch, and $0.94/ft2-inch, respectively, which can meet the cost and performance targets of the Department of Energy’s 2030 Building Technology Office Emerging Technologies program. The main tasks of this project include the following three topics: a) Low-cost silica gel precursor: Repeat silica sol gel chemical approach which is reproducible and scalable. Also explore suitability of water-glass on silica aerogel system to further control cost efficiency. In addition, our aim is to synthesize hollow silica using low-cost precursors. Sodium silicate (water glass) was chosen as our silica source because of its availability and low price compared to the other precursors; b) In situ ambient pressure-drying (APD) and surface modification: confirm and improve silica aerogel under cost-effective continuous ambient pressure-drying and investigate silica aerogel performance under time and temperature dependence; c) Roll-to-Roll (R2R) manufacturing with the targeted structure, thermal and mechanical characteristics: evaluate 3D printing with silica aerogel precursor to modify aerogel formation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evaluation of Additively Manufactured Monolithic SiC and SiC Ceramic Matrix Composites for Concentrating Solar Receiver Applications

Supported by an award from the Solar Technology Office, US Department of Energy, GE Aerospace Research in collaboration with Heliogen Holdings Inc, is engaged in the development of ultra-High Operating Temperature SiC-matrix Solar Thermal Air Receiver (HOTSSTAR). We report the results of our study of the effective heat transfer characteristic of several candidate structure motifs, or feature geometries, made of SiC via additive manufacturing in a simulative laboratory test. The SiC structure motifs studied include different permutations of three-dimensional periodic lattices and defined shapes. The solar-thermal simulating laboratory test setup is constructed using a 4kW CO2 laser system with beam shaping optics to apply radiative heating power on one face of 2”-diameter cylindrical feature specimens representing the structure motifs of interest for receiver element design. Using the test setup, simulative test conditions representative of a concentrated solar flux of up to ~2000 suns could be achieved in the lab tests under varying air flow through the test structure. A numerical analysis scheme is developed to extract an effective or compound heat transfer coefficient representative of the test structure under steady-state heat flow conditions.

14 SOLAR ENERGY↗
DOE OSTI2022

Spatial mapping of plant N-glycosylation cellular heterogeneity inside soybean root nodules provided insights into legume-rhizobia symbiosis

Although ubiquitously present, information on the function of complex N-glycan posttranslational modification in plants is very limited and it is often neglected. In this work, we adopted an enzyme-assisted matrix-assisted laser desorption/ionization mass spectrometry imaging strategy to visualize the distribution and identity of N-glycans in soybean root nodules at a cellular resolution. We additionally performed proteomics analysis to probe the potential correlation to proteome changes during symbiotic rhizobia-legume interactions. Our ion images reveal that intense N-glycosylation occurs in the sclerenchyma layer, and inside the infected cells within the infection zone, while morphological structures such as the cortex, uninfected cells, and cells that form the attachment with the root are less N-glycosylated. Notably, we observed different N-glycan profiles between soybean root nodules infected with wild type rhizobia and those infected with mutant rhizobia incapable of efficiently fixing atmospheric nitrogen. The majority of complex N-glycan structures, particularly those with characteristic Lewis-a epitopes, are overexpressed in the mutant nodules. Our proteomic results revealed that these glycans likely originated from proteins that maintain the redox balance crucial for proper nitrogen fixation, but also from enzymes involved in N-glycan and phenylpropanoid biosynthesis. These findings indicate possible involvement of Lewis-a glycans in these critical pathways during legume-rhizobia symbiosis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Metal-Catalyzed Thermo-Catalytic Decomposition and Continuous Catalyst Generation

In this study, metal dusting is utilized to initiate a two-stage thermo-catalytic decomposition (TCD) process. Stage 1 starts with metal-catalyzed TCD, and in stage 2 the metal-catalyzed carbon catalyzes additional TCD. TEM is presented of the early- versus late-stage TCD to qualitatively illustrate the second-stage TCD by the metal-catalyzed carbons. Corresponding SEM illustrates differences in growth type and surface density between early versus late reaction times, with backscattered imaging differentiating the first- versus second-stage TCD. TGA supports the microscopic inference of a second carbon phase by the presence of an early (low-temperature) reaction peak, characteristic of low-structure or disordered carbon as the second-stage TCD carbon. Raman analysis confirms that the second-stage carbon deposit is more disordered and unstructured, especially at 1000 °C, supported by the ID/IG and La value changes from 0.068 to 0.936 and 65 nm to 4.7 nm, respectively. To further confirm second-stage TCD occurrence upon pre-catalyzed carbons, two carbon blacks are tested. Exposing a combination of edge and basal or exclusively basal sites for the graphitized form, they afford a direct comparison of TCD carbon nanostructure dependence upon the initial carbon catalyst nanostructure. Pre-oxidation of the stainless-steel wool (SSW) prior to TCD is advantageous, accelerating TCD rates and increasing carbon yield relative to the nascent SSW for an equivalent reaction duration.

Chemistry↗
DOE OSTI2021

Automating Discovery of Physics-Informed Neural State Space Models via Learning and Evolution

Recent works exploring deep learning application to dynamical systems modeling have demonstrated that embedding physical priors into neural networks can yield more effective, physically-realistic, and data-efficient models. However, in the absence of complete prior knowledge of a dynamical system's physical characteristics, determining the optimal structure and optimization strategy for these models can be difficult. In this work, we explore methods for discovering neural state space dynamics models for system identification. Starting with a design space of block-oriented state space models and structured linear maps with strong physical priors, we encode these components into a model genome alongside network structure, penalty constraints, and optimization hyperparameters. Demonstrating the overall utility of the design space, we employ an asynchronous genetic search algorithm that alternates between model selection and optimization and obtains accurate physically consistent models of three physical systems: an aerodynamics body, a continuous stirred tank reactor, and a two tank interacting system.

genetic algorithms, neural architecture search, ne↗