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Results for “structured model reduction”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Experimental and Theoretical Trends of PGM-Free Electrocatalysts for the Oxygen Reduction Reaction with Different Transition Metals

Replacement of platinum-based electrocatalysts to facilitate the oxygen reduction reaction (ORR) in proton exchange fuel cells remains an outstanding challenge. Significant progress in the development of platinum group metal-free (PGM-free) electrocatalysts has been reported but a fundamental understanding of how these materials catalyze the ORR remains elusive. In this work, we report our efforts to synthesize and characterize PGM-free electrocatalysts with different transition metals (M = Fe, Co, and Mn) in order to better understand the most plausible active site structures and ORR reaction pathways. Our findings indicate that PGM-free electrocatalysts synthesized via a dual nitrogen precursor, polyaniline and cyanamide, synthesis process but with varied transition metal precursors resulted in the following ORR activity trend: Fe > Co > Mn. Furthermore, similar densities of active sites across the three synthesized materials were calculated using an established molecular probe technique. The relative experimental activities are consistent with trends determined via density functional theory (DFT) modeling that suggests spontaneous OH ligand modification of active sites.

25 ENERGY STORAGE↗
DOE OSTI2017

Revealing Anisotropic Spinel Formation on Pristine Li- and Mn-Rich Layered Oxide Surface and Its Impact on Cathode Performance

Surface properties of cathode particles play important roles in the transport of ions and electrons and they may ultimately dominate cathode's performance and stability in lithium-ion batteries. Through the use of carefully prepared Li 1.2 Ni 0.13 Mn 0.54 Co 0.13 O 2 crystal samples with six distinct morphologies, surface transition-metal redox activities and crystal structural transformation are investigated as a function of surface area and surface crystalline orientation. Complementary depth-profiled core-level spectroscopy, namely, X-ray absorption spectroscopy, electron energy loss spectroscopy, and atomic-resolution scanning transmission electron microscopy, are applied in the study, presenting a fine example of combining advanced diagnostic techniques with a well-defined model system of battery materials. Here, we report the following findings: (1) a thin layer of defective spinel with reduced transition metals, similar to what is reported on cycled conventional secondary particles in the literature, is found on pristine oxide surface even before cycling, and (2) surface crystal structure and chemical composition of both pristine and cycled particles are facet dependent. Oxide structural and cycling stabilities improve with maximum expression of surface facets stable against transition-metal reduction. Finally, the intricate relationships among morphology, surface reactivity and structural transformation, electrochemical performance, and stability of the cathode materials are revealed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Finding Hidden Patterns in High Resolution Wind Flow Model Simulations

Wind flow data is critical in terms of investment decisions and policy making. High resolution data from wind flow model simulations serve as a supplement to the limited resource of original wind flow data collection. Given the large size of data, finding hidden patterns in wind flow model simulations are critical for reducing the dimensionality of the analysis. In this work, we first perform dimension reduction with two autoencoder models: the CNN-based autoencoder (CNN-AE) [1], and hierarchical autoencoder (HIER-AE) [2], and compare their performance with the Principal Component Analysis (PCA). We then investigate the super-resolution of the wind flow data. By training a Generative Adversarial Network (GAN) with 300 epochs, we obtained a trained model with 2× resolution enhancement. We compare the results of GAN with Convolutional Neural Network (CNN), and GAN results show finer structure as expected in the data field images. Also, the kinetic energy spectra comparisons show that GAN outperforms CNN in terms of reproducing the physical properties for high wavenumbers and is critical for analysis where high-wavenumber kinetics play an important role.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Machine learning for graph-based representations of three-dimensional discrete fracture networks

Structural and topological information play a key role in modeling flow and transport through fractured rock in the subsurface. Discrete fracture network (DFN) computational suites such as dfnWorks (Hyman et al. Comput. Geosci. 84, 10–19 2015) are designed to simulate flow and transport in such porous media. Flow and transport calculations reveal that a small backbone of fractures exists, where most flow and transport occurs. Restricting the flowing fracture network to this backbone provides a significant reduction in the network’s effective size. However, the particle-tracking simulations needed to determine this reduction are computationally intensive. Such methods may be impractical for large systems or for robust uncertainty quantification of fracture networks, where thousands of forward simulations are needed to bound system behavior. In this paper, we develop an alternative network reduction approach to characterizing transport in DFNs, by combining graph theoretical and machine learning methods. We consider a graph representation where nodes signify fractures and edges denote their intersections. Using random forest and support vector machines, we rapidly identify a subnetwork that captures the flow patterns of the full DFN, based primarily on node centrality features in the graph. Our supervised learning techniques train on particle-tracking backbone paths found by dfnWorks, but run in negligible time compared to those simulations. In conclusion, we find that our predictions can reduce the network to approximately 20% of its original size, while still generating breakthrough curves consistent with those of the original network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Calcium nitrate: A chemical admixture to inhibit aggregate dissolution and mitigate expansion caused by alkali-silica reaction

Alkali-silica reaction (ASR) is a significant cause of the degradation of concrete structures. ASR results from the dissolution of reactive silicate aggregates and the subsequent formation of damaging, expansive ASR gels. Despite the prevalence of ASR, so far only lithium-based chemical admixtures have been shown to be successful in mitigating its deleterious effects. Herein, dissolved calcium nitrate (Ca(NO 3 ) 2 : CN) is demonstrated to reduce ASR-induced expansion caused by the use of sodium borosilicate (NBS) glass as a model reactive aggregate. The significance of reductions of NBS-glass dissolution and mortar-bar expansion rates is discussed, with special focus on highlighting the mechanism by which calcium nitrate mitigates ASR, i.e., by the inhibition of aggregate dissolution. This study reveals a new and cost-effective pathway to suppress aggregate dissolution and ASR in concrete based on the dosage of soluble alkaline-earth additives.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Local atomic structure and lattice defect analysis in heavily Co-doped ZnS thin films using X-ray absorption fine structure spectroscopy

Iin this work, X-ray absorption fine structure (XAFS) spectroscopy was used to address both the local atomic structure and the local electronic structure around Zn, Co, and S in Co-doped ZnS thin films. X-ray absorption near-edge spectroscopy (XANES) revealed changes in the strong pre-edge feature of the S K-edge spectra that depend on the Co concentration and are related to atomic bound-state transitions through hybridization between $3d$ transition metal and $sp$ host semiconductor electronic states. These changes reveal intrinsic effects, such as S vacancies and dopant effects. From the Co K-edge XANES spectra, substitution of Co 2+ into ZnS is observed. The local atomic structure around the dopant, obtained by XAFS spectroscopy, indicates a reduction of the Co–S bond length. Optical analysis shows deep absorption centers or intermediate states in the bandgap, ascribed to $d$-$d$ transitions in the Co atoms that modify the electronic band structure and cause a decrease in the bandgap as a function of Co concentration. This work provides direct evidence of dopant effects in heavily Co-doped ZnS, including bond distances and Debye-Waller factors, providing key elements to generate a realistic atomic structural model, which is crucial to understand the observed electronic properties of this material.

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

The influence of temperature on the strain-hardening behavior of Fe-22/25/28Mn-3Al-3Si TRIP/TWIP steels

In this work, the influence of temperature and stacking fault energy (SFE) on the strain-hardening behavior and critical resolved shear stress for twinning was investigated for three Fe–22/25/28Mn–3Al–3Si wt.% transformation- and twinning-induced plasticity (TRIP/TWIP) steels. The SFEs were calculated by two different methods, density functional theory and statistical thermodynamic modeling. The dislocation structure, observed at low levels of plastic deformation, transitions from “planar” to “wavy” dislocation glide with an increase in temperature, Mn content, and/or SFE. The change in dislocation glide mechanisms from planar to wavy reduces the strain hardening rate, in part due to fewer planar obstacles and greater cross slip activity. Additionally, the alloys exhibit a large decrease in strength and ductility with increasing temperature from 25 to 200 °C, attributed to a substantial reduction in the thermally activated component of the flow stress, predominate suppression of TRIP and TWIP, and a significant increase in the critical resolved shear stress for mechanical twinning. Interestingly, the increase in SFE with temperature had a rather minor influence on the critical resolved shear stress for mechanical twinning, and other temperature dependent factors which likely play a more dominant role are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

RalGPS2 is involved in tunneling nanotubes formation in 5637 bladder cancer cells

Highlights: • RalGPS2 is expressed in 5637 cancer cells and is essential for their growth. • RalGPS2 is required for TNT formation. • The overexpression of RalGPS2 PH domain markedly increased the number and length of TNT. • Interaction between RalA and Sec5 is required for TNT formation in 5637 cells. • RalGPS2 interacts with LST1 and RalA leading to TNT formation. RalGPS2 is a Ras-independent Guanine Nucleotide Exchange Factor (GEF) for RalA containing a PH domain and an SH3-binding region and it is involved in several cellular processes, such as cytokinesis, control of cell cycle progression, differentiation, cytoskeleton organization and rearrangement. Up to now, few data have been published regarding RalGPS2 role in cancer cells, and its involvement in bladder cancer is yet to be established. In this paper we demonstrated that RalGPS2 is expressed in urothelial carcinoma-derived 5637 cancer cells and is essential for cellular growth. These cells produces thin membrane protrusions that displayed the characteristics of actin rich tunneling nanotubes (TNTs) and here we show that RalGPS2 is involved in the formation of these cellular protrusions. In fact the overexpression of RalGPS2 or of its PH-domain increased markedly the number and the length of nanotubes, while the knock-down of RalGPS2 caused a strong reduction of these structures. Moreover, using a series of RalA mutants impaired in the interaction with different downstream components (Sec5, Exo84, RalBP1) we demonstrated that the interaction of RalA with Sec5 is required for TNTs formation. Furthermore, we found that RalGPS2 interacts with the transmembrane MHC class III protein leukocyte specific transcript 1 (LST1) and RalA, leading to the formation of a complex which promotes TNTs generation. These findings allow us to add novel elements to molecular models that have been previously proposed regarding TNTs formation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction

Liquid-liquid extraction (LLE), the go-to process for a variety of chemical separations, is limited by spontaneous organic phase splitting upon sufficient solute loading, called third phase formation. In this study we explore the applicability of critical phenomena theory to gain insight into this deleterious phase behavior with the goal of improving separations efficiency and minimizing waste. Here, a series of samples representative of rare earth purification were constructed to include each of one light and one heavy lanthanide (cerium and lutetium) paired with one of two common malonamide extractants (DMDOHEMA and DMDBTDMA). The resulting postextraction organic phases are chemically complex and often form rich hierarchical structures whose statics and dynamics near the critical point were probed herein with small-angle X-ray scattering and high-speed X-ray photon correlation spectroscopy. Despite their different extraction behaviors, all samples show remarkably similar critical behavior with exponents well described by classical critical point theory consistent with the 3D Ising model, where the critical behavior is characterized by fluctuations with a single diverging length scale. This unexpected result indicates a significant reduction in relevant chemical parameters at the critical point, indicating that the underlying behavior of phase transitions in LLE rely on far fewer variables than are generally assumed. The obtained scalar order parameter is attributed to the extractant fraction of the extractant/diluent mixture, revealing that other solution components and their respective concentrations simply shift the critical temperature but do not affect the nature of the critical fluctuations. These findings point to an opportunity to drastically simplify studies of liquid-liquid phase separation and phase diagram development in general while providing insights into LLE process improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Interface synergism and engineering of Pd/Co@N-C for direct ethanol fuel cells

Direct ethanol fuel cells have been widely investigated as nontoxic and low-corrosive energy conversion devices with high energy and power densities. It is still challenging to develop high-activity and durable catalysts for a complete ethanol oxidation reaction on the anode and accelerated oxygen reduction reaction on the cathode. The materials’ physics and chemistry at the catalytic interface play a vital role in determining the overall performance of the catalysts. Herein, we propose a Pd/Co@N-C catalyst that can be used as a model system to study the synergism and engineering at the solid-solid interface. Particularly, the transformation of amorphous carbon to highly graphitic carbon promoted by cobalt nanoparticles helps achieve the spatial confinement effect, which prevents structural degradation of the catalysts. The strong catalyst-support and electronic effects at the interface between palladium and Co@N-C endow the electron-deficient state of palladium, which enhances the electron transfer and improved activity/durability. The Pd/Co@N-C delivers a maximum power density of 438 mW cm -2 in direct ethanol fuel cells and can be operated stably for more than 1000 hours. This work presents a strategy for the ingenious catalyst structural design that will promote the development of fuel cells and other sustainable energy-related technologies.

25 ENERGY STORAGE↗
DOE OSTI2015

Low-current field-assisted assembly of copper nanoparticles for current collectors

Current collectors are essential features of batteries and many other electronic devices being responsible for efficient charge transport to active electrode materials. Three-dimensional (3D), high surface area current collectors considerably improve the performance of cathodes and anodes in batteries, but their technological implementation is impeded by the complexity of their preparation, which needs to be simple, fast, and energy efficient. In this paper we demonstrate that field-stimulated assembly of ~3 nm copper nanoparticles (NPs) enables the preparation of porous Cu NP films. The use of NP dispersions enables 30× reduction of the deposition current for making functional 3D coatings. In addition to high surface area, lattice-to-lattice connectivity in the self-assembly of NPs in 3D structures enables fast charge transport. The mesoscale dimensions of out-of-plane features and the spacing between them in Cu films made by field-stimulated self-assembly of NPs provides promising morphology for current collection in lithium ion batteries (LIBs). Half-cell electrochemical models based on self-assembled films show improved specific capacity, total capacity, and cycling performance compared to traditional flat and other 3D current collectors. While integration of active electrode material into the 3D topography of the current collector needs to be improved, this study indicates that self-assembled NP films represent a viable manufacturing approach for 3D electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Steering the methanol steam reforming reactivity of intermetallic Cu–In compounds by redox activation: stability vs . formation of an intermetallic compound–oxide interface

To compare the inherent methanol steam reforming properties of intermetallic compounds and a corresponding intermetallic compound–oxide interface, we selected the Cu–In system as a model to correlate the stability limits, self-activation and redox activation properties with the catalytic performance. Three distinct intermetallic Cu–In compounds – Cu 7 In 3 , Cu 2 In and Cu 11 In 9 – were studied both in an untreated and redox-activated state resulting from alternating oxidation–reduction cycles. The stability of all studied intermetallic compounds during methanol steam reforming (MSR) operation is essentially independent of the initial stoichiometry and all accordingly resist substantial structural changes. The inherent activity under batch MSR conditions is highest for Cu 2 In, corroborating the results of a Cu 2 In/In 2 O 3 sample accessed through reactive metal–support interaction. Under flow MSR operation, Cu 7 In 3 displays considerable deactivation, while Cu 2 In and Cu 11 In 9 feature stable performance at simultaneously high CO 2 selectivity. Here, the missing significant self-activation is most evident in the operando thermogravimetric experiments, where no oxidation is detected for any of the intermetallic compounds. In situ X-ray diffraction allowed us to monitor the partial decomposition and redox activation of the Cu–In intermetallic compounds into Cu 0.9 In 0.1 /In 2 O 3 (from Cu 7 In 3 ), Cu 7 In 3 /In 2 O 3 (from Cu 2 In) and Cu 7 In 3 /Cu 0.9 In 0.1 /In 2 O 3 (from Cu 11 In 9 ) interfaces with superior MSR performance compared to the untreated samples. Although the catalytic profiles appear surprisingly similar, the latter interface with the highest indium content exhibits the least deactivation, which we explain by formation of stabilizing In 2 O 3 patches under MSR conditions.

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

A Fast Time-Stepping Strategy for Dynamical Systems Equipped with a Surrogate Model

Simulation of complex dynamical systems arising in many applications is computationally challenging due to their size and complexity. Model order reduction, machine learning, and other types of surrogate modeling techniques offer cheaper and simpler ways to describe the dynamics of these systems but are inexact and introduce additional approximation errors. In order to overcome the computational difficulties of the full complex models, on one hand, and the limitations of surrogate models, on the other, this work proposes a new accelerated time-stepping strategy that combines information from both. This approach is based on the multirate infinitesimal general-structure additive Runge--Kutta framework. The inexpensive surrogate model is integrated with a small time step to guide the solution trajectory, and the full model is treated with a large time step to occasionally correct for the surrogate model error and ensure convergence. Here, we provide a theoretical error analysis, and several numerical experiments, to show that this approach can be significantly more efficient than using only the full or only the surrogate model for the integration.

Surrogate models↗
NASA NTRS1984

Rotordynamic Characteristics of the HPOTP (High Pressure Oxygen Turbopump) of the SSME (Space Shuttle Main Engine)

Rotational stability of turbopump components in the space shuttle main engine was studied via analysis of component and structural dynamic models. Subsynchronous vibration caused unacceptable migration of the rotor/housing unit with unequal load sharing of the synchronous bearings that resulted in the failure of the High Pressure Oxygen Turbopump. Linear analysis shows that a shrouded inducer eliminates the second critical speed and the stability problem, a stiffened rotor improves the rotordynamic characteristics of the turbopump, and installing damper boost/impeller seals reduces bearing loads. Nonlinear analysis shows that by increasing the "dead band' clearances, a marked reduction in peak bearing loads occurs.

Childs, D. W.↗
NASA NTRS1986

Structural performance of space station trusses with missing members

Structural performance of orthogonal tetrahedral and Warren-type full truss beams and platforms are compared. In addition, degradation of truss structural performance is determined for beams, platforms and a space station when individual struts are removed from the trusses. The truss beam, space station, and truss platform analytical models used in the studies are described. Stiffness degradation of the trusses due to single strut failures is determined using flexible body vibration modes. Ease of strut replacement is assessed by removing a strut and examining the truss deflection at the resulting gap due to applied forces. Finally, the reduction in truss beam strength due to a missing longeron is determined for a space station transverse boom model.

Dorsey, J. T.↗
NASA NTRS1990

Active control of structurally-coupled sound fields in elastic cylinders by vibrational force inputs

Active control of structurally-coupled sound fields in elastic cylinders is analytically and experimentally studied. The primary (noise) field in the cylinder model is generated by the coupled dynamic response of the shell under loading by a single exterior acoustic source. Control of the interior sound field is achieved by applying vibrational force inputs directly to the shell wall. Action of the point controllers serve to increase the input impedance of select structural modes of the shell which are well-coupled to the interior acoustic cavity, thus substantially reducing sound transmission into the cavity. Spatially-averaged noise reductions in excess of 30 dB are demonstrated for acoustic resonant conditions within the cavity. Twin controller configurations are presented which demonstrate the ability to independently control orthogonal modes of the interior acoustic space. Benefits and drawbacks of this new methodology for noise control are discussed and clearly demonstrated.

Jones, J. D.↗
DOE OSTI2015

Electronic band structure of ZnO-rich highly mismatched ZnO{sub 1−x}Te{sub x} alloys

We synthesized ZnO{sub 1−x}Te{sub x} alloys with Te composition x < 0.23 by using pulsed laser deposition. Alloys with x < 0.06 are crystalline with a columnar growth structure while samples with higher Te content are polycrystalline with random grain orientation. Electron microscopy images show a random distribution of Te atoms with no observable clustering. We found that the incorporation of a small concentration of Te (x ∼ 0.003) redshifts the ZnO optical absorption edge by more than 1 eV. The minimum band gap obtained in this work is 1.8 eV for x = 0.23. The optical properties of the alloys are explained by the modification of the valence band of ZnO, due to the anticrossing interactions of the localized Te states with the ZnO valence band extended states. Hence, the observed large band gap reduction is primarily originating from the upward shift of the valence band edge. We show that the optical data can be explained by the band anticrossing model with the localized level of Te located at 0.95 eV above the ZnO valence band and the band anticrossing coupling constant of 1.35 eV. These parameters allow the prediction of the compositional dependence of the band gap as well as the conduction and the valence band offsets in the full composition range of ZnO{sub 1−x}Te{sub x} alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A demonstration of improved constraints on primordial gravitational waves with delensing

We present a constraint on the tensor-to-scalar ratio, $r$, derived from measurements of cosmic microwave background (CMB) polarization $B$-modes with "delensing,'' whereby the uncertainty on $r$ contributed by the sample variance of the gravitational lensing $B$-modes is reduced by cross-correlating against a lensing $B$-mode template. This template is constructed by combining an estimate of the polarized CMB with a tracer of the projected large-scale structure. The large-scale-structure tracer used is a map of the cosmic infrared background derived from Planck satellite data, while the polarized CMB map comes from a combination of South Pole Telescope, BICEP/Keck, and Planck data. We expand the BICEP/Keck likelihood analysis framework to accept a lensing template and apply it to the BICEP/Keck data set collected through 2014 using the same parametric foreground modelling as in the previous analysis. From simulations, we find that the uncertainty on $r$ is reduced by $\sim10\%$, from $\sigma(r)$= 0.024 to 0.022, which can be compared with a $\sim26\%$ reduction obtained when using a perfect lensing template. Applying the technique to the real data, the constraint on $r$ is improved from $r_{0.05} < 0.090$ to $r_{0.05} < 0.082$ (95% C.L.). Furthermore, this is the first demonstration of improvement in an $r$ constraint through delensing.

79 ASTRONOMY AND ASTROPHYSICS↗