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At least 181 records · Page 10

Implementation of stacked ensemble machine learning for the detection of surrogate plutonium contamination in soil via LIBS

Supervised machine learning methods have demonstrated increased utility for the quantification of lanthanide and actinide elements in atomic spectroscopy applications. This study implements laser-induced breakdown spectroscopy (LIBS) for the identification of plutonium surrogate material (CeO 2 ) in soil matrices by training supervised machine learning methods on the recorded spectral data. A bagged ensemble using Random Forest yields the highest sensitivity predictions with a detection limit of 0.015 wt.% CeO 2 . However, high precision in Ce content prediction required the use of a stacked ensemble regression, which provided the superlative Ce quantification model with an error of 0.107% and a detection limit of 0.022 wt.%. Furthermore, the high performance of the stacked ensemble demonstrates its potential to enhance the accuracy and sensitivity of nuclear contaminant detection using field-deployable spectroscopic analyzers in real-world scenarios.

47 OTHER INSTRUMENTATION↗

Simplified dichromated gelatin hologram recording process

A simplified method for making dichromated gelatin (DCG) holographic optical elements (HOE) has been discovered. The method is much less tedious and it requires a period of processing time comparable with that for processing a silver halide hologram. HOE characteristics including diffraction efficiency (DE), linearity, and spectral sensitivity have been quantitatively investigated. The quality of the holographic grating is very high. Ninety percent or higher diffraction efficiency has been achieved in simple plane gratings made by this process.

Georgekutty, Tharayil G.↗

Robust Metric-Aligned Quad-Dominant Meshing Using L(sub p) Centroidal Voronoi Tessellation

We introduce a meshing algorithm that can be used to both generate and adapt meshes for bounded domains in an anisotropic manner. This is particularly beneficial when anisotropic flow features like shock waves or contact discontinuities are present in the computational domain. The algorithm presented in this paper is based upon meshing under the imposed Riemannian metric tensor, which controls the orientation and size of the mesh elements. In this way there is no need for user intervention to recognize these features. We demonstrate that the method indeed aligns the elements with the underlying metric and produces right-angled simplices that can be recombined into quadrilateral elements. The aim is to eventually incorporate this meshing strategy in the monolithic high-order spectral element solver that is currently being developed at NASA Ames. This paper has two main contributions: First, we demonstrate that we can generate quad-dominant metric-aligned meshes for bounded domains using a generalized form of L(sub p)-Centroidal Voronoi Tessellation (L(sub p)-CVT). Unlike previous works, we do not rely on a background mesh and discretize the bounded domain in a hierarchical way by first discretizing the boundaries and then the volume using the underlying metric. Second, we present an alternative for clipping the Voronoi cells on the boundary, which is common practice in CVT-based meshing algorithms, by reconstructing the Voronoi cells using the defined metric field. In this way we avoid the geometrical complexity of the clipping procedure and we show that we evaluate the energy and its gradient correctly. We show that the reconstruction of the computational domain is consistent with the Lloyds’ algorithm that is used to compute the L(sub p)-CVT.

Centroidal↗

The Iron Project

Recent advances in theoretical atomic physics have enabled large-scale calculation of atomic parameters for a variety of atomic processes with high degree of precision. The development and application of these methods is the aim of the Iron Project. At present the primary focus is on collisional processes for all ions of iron, Fe I - FeXXVI, and other iron-peak elements; new work on radiative processes has also been initiated. Varied applications of the Iron Project work to X-ray astronomy are discussed, and more general applications to other spectral ranges are pointed out. The IP work forms the basis for more specialized projects such as the RmaX Project, and the work on photoionization/recombination, and aims to provide a comprehensive and self-consistent set of accurate collisional and radiative cross sections, and transition probabilities, within the framework of relativistic close coupling formulation using the Breit-Pauli R-Matrix method. An illustrative example is presented of how the IP data may be utilized in the formation of X-ray spectra of the K alpha complex at 6.7 keV from He-like Fe XXV.

Pradhan, Anil K.↗

Spectroscopic study of the seasonal variation of carbon monoxide vertical distribution above Kitt Peak

A method to retrieve elements of the carbon monoxide (CO) vertical distribution from ground-based high-resolution infrared solar spectra has been developed. The method is based on the fact that the total column amount retrieved by nonlinear least squares spectral fitting techniques depends on the shape of the assumed a priori profile and this dependence is a function of the absorption line intensity and the lower state energy of the transition. Four CO lines between 2057 and 2159/cm have been selected and the method has been tested on synthetic spectra. The CO total column content and average concentrations in two atmospheric layers (surface to 400 mbar and 400 mbar to the top of the atmosphere) can be retrieved with precisions of about 1% and less than 10%, respectively. Solar spectra recorded at Kitt Peak from 1982 to 1993 have been analyzed. The CO total column and the average concentration in the two layers show an asymmetrical seasonal cycle with extreme values of (1.1-2.1) x 10(exp 18) molecules cm(exp -2), (50-80) parts per billion by volume (ppbv) in the top layer and (80-160) ppbv in the bottom layer, and precisions of 1, 3, and 6%, respectively; a spring maximum and late summer minimum are observed.

Pougatchev, N. S.↗

The R -Process Alliance: Exploring the cosmic scatter among ten r -process sites with stellar abundances

Context. The astrophysical origin of the rapid neutron-capture process (r-process), responsible for producing roughly half of the elements heavier than iron, remains uncertain. Detailed chemical signatures from the oldest, most metal-poor stars, which act as fossil records of the earliest nucleosynthesis events, can be used to identify the dominant r-process sites. Aims. We present a homogeneous chemical abundance analysis of ten r-process element-enhanced stars. These old and metal-poor stars are strongly enriched in r-process elements with minimal contamination from other nucleosynthetic sources. By focusing on this chemically pure sample, we aim to investigate intrinsic variations in the r-process abundance patterns and explore their implications for the nature and potential diversity of r-process sites. Methods. We performed a detailed chemical abundance analysis of high-resolution, high-signal-to-noise spectra. For each star, we inspected over 1400 individual absorption lines using a combination of equivalent width measurements and spectral synthesis. The analysis was conducted under the assumption of 1D local thermodynamic equilibrium and employing the MOOG radiative transfer code. Results. We derived abundances for 54 chemical species, including 29 neutron-capture (n-capture) elements, covering the full mass range of the r-process abundance pattern. A kinematic analysis reveals that stars likely originated from ten kinematically distinct systems. Based on this assumption, we used the sample to probe the maximum variation expected from ten independent r-process nucleosynthesis events and computed the intrinsic dispersion of each element relative to Zr and Eu for the light and heavy r-process elements, respectively. This exercise resulted in a remarkably low cosmic scatter across the ten r-process sites enriching these stars; for the rare earth and third peak elements, for example, we find σ [La/Eu] = 0.08 and σ [Os/Eu] = 0.11 dex, while the scatter between light and heavy elements, σ [Zr/Eu] , is slightly higher at 0.18 dex. Conclusions. The elemental abundance patterns across the ten independent r-process sites show remarkably small cosmic dispersions. This minimal dispersion suggests a high degree of uniformity in r-process yields across diverse astrophysical environments.

Astronomy and AstroPhysics↗

The Virtual Observatory Service TheoSSA: Establishing a Database of Synthetic Stellar Flux Standards II. NLTE Spectral Analysis of the OB-Type Subdwarf Feige 110

Context. In the framework of the Virtual Observatory (VO), the German Astrophysical VO (GAVO) developed the registered service TheoSSA (Theoretical Stellar Spectra Access). It provides easy access to stellar spectral energy distributions (SEDs) and is intended to ingest SEDs calculated by any model-atmosphere code, generally for all effective temperatures, surface gravities, and elemental compositions. We will establish a database of SEDs of flux standards that are easily accessible via TheoSSA's web interface. Aims. The OB-type subdwarf Feige 110 is a standard star for flux calibration. State-of-the-art non-local thermodynamic equilibrium stellar-atmosphere models that consider opacities of species up to trans-iron elements will be used to provide a reliable synthetic spectrum to compare with observations. Methods. In case of Feige 110, we demonstrate that the model reproduces not only its overall continuum shape from the far-ultraviolet (FUV) to the optical wavelength range but also the numerous metal lines exhibited in its FUV spectrum. Results. We present a state-of-the-art spectral analysis of Feige 110. We determined Teff =47 250 +/- 2000 K, log g=6.00 +/- 0.20, and the abundances of He, N, P, S, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, and Ge. Ti, V, Mn, Co, Zn, and Ge were identified for the first time in this star. Upper abundance limits were derived for C, O, Si, Ca, and Sc. Conclusions. The TheoSSA database of theoretical SEDs of stellar flux standards guarantees that the flux calibration of astronomical data and cross-calibration between different instruments can be based on models and SEDs calculated with state-of-the-art model atmosphere codes.

Observatory↗

Adaptive Numerical Dissipative Control in High Order Schemes for Multi-D Non-Ideal MHD

The goal is to extend our adaptive numerical dissipation control in high order filter schemes and our new divergence-free methods for ideal MHD to non-ideal MHD that include viscosity and resistivity. The key idea consists of automatic detection of different flow features as distinct sensors to signal the appropriate type and amount of numerical dissipation/filter where needed and leave the rest of the region free of numerical dissipation contamination. These scheme-independent detectors are capable of distinguishing shocks/shears, flame sheets, turbulent fluctuations and spurious high-frequency oscillations. The detection algorithm is based on an artificial compression method (ACM) (for shocks/shears), and redundant multi-resolution wavelets (WAV) (for the above types of flow feature). These filter approaches also provide a natural and efficient way for the minimization of Div(B) numerical error. The filter scheme consists of spatially sixth order or higher non-dissipative spatial difference operators as the base scheme for the inviscid flux derivatives. If necessary, a small amount of high order linear dissipation is used to remove spurious high frequency oscillations. For example, an eighth-order centered linear dissipation (AD8) might be included in conjunction with a spatially sixth-order base scheme. The inviscid difference operator is applied twice for the viscous flux derivatives. After the completion of a full time step of the base scheme step, the solution is adaptively filtered by the product of a 'flow detector' and the 'nonlinear dissipative portion' of a high-resolution shock-capturing scheme. In addition, the scheme independent wavelet flow detector can be used in conjunction with spatially compact, spectral or spectral element type of base schemes. The ACM and wavelet filter schemes using the dissipative portion of a second-order shock-capturing scheme with sixth-order spatial central base scheme for both the inviscid and viscous MHD flux derivatives and a fourth-order Runge-Kutta method are denoted.

Yee, H. C.↗

Development of High Energy Resolution Fluorescence Detection Methods for Advanced Microscale X-ray Absorption Fine Structure Analysis of Critical Elements (Final Report)

This project is developing High-Energy Resolution Fluorescence Detection (HERFD) X-ray Absorption Fine-Structure Spectroscopy (XAFS) at the hard X-ray microprobe beamline at GSECARS beamline 13-ID-E, at the Advanced Photon Source at Argonne National Laboratory. This enhancement will improve sensitivity and spectral interpretation limitations of conventional XAFS which uses energy dispersive solid-state detectors (SSD) to measure the total fluorescence yield (TFY-XAFS). By using high-quality Si and Ge crystal analyzers to select X-ray fluorescence (XRF) from specific emission lines, background signals from other elements or X-ray scattering that can paralyze SSDs can be nearly eliminated, improving the sensitivity to the oxidation and chemical state of dilute species even though the solid angle of the analyzers is relatively small. Furthermore, by using analyzers of low-strain Si or Ge, the energy selection can be smaller than the natural widths of the core electron level. We are particularly interested in applying these enhanced sensitivities to Lanthanide series of rare-earth elements, which are typically at concentrations at or below 10 ppm, and where spectral overlaps with the 3rd row transition metals degrade sensitivity.

47 OTHER INSTRUMENTATION↗

Method of study of the possibility of predicting the quality of treatment in polishing by vibroacoustical processes

The quality of vibroacoustical surface polishing and the deviation formation process of the surfaces were studied using a polishing mill unit. Data cover spectral composition of vibration accelerations and vibration displacements of individual elements, precision rotation of the polishing circle spindle in static and dynamic operation modes, spectral composition of relative vibrations of polishing circle and the part being processed, statistical and dynamic rigidity of individual elements, and APFC of the elastic system of the mill stand. The effect of individual spindle parameters on vibroacoustical characteristics of the system was also discussed as well as the spectrum measurement of the disturbing force.

Trubnikov, V. V.↗

Wide-Field InfraRed Survey Telescope (WFIRST) Slitless Spectrometer: Design, Prototype, and Results

The slitless spectrometer plays an important role in the Wide-Field InfraRed Survey Telescope (WFIRST) mission for the survey of emission-line galaxies. This will be an unprecedented very wide field, HST quality 3D survey of emission line galaxies. The concept of the compound grism as a slitless spectrometer has been presented previously. The presentation briefly discusses the challenges and solutions of the optical design, and recent specification updates, as well as a brief comparison between the prototype and the latest design. However, the emphasis of this paper is the progress of the grism prototype: the fabrication and test of the complicated diffractive optical elements and powered prism, as well as grism assembly alignment and testing. Especially how to use different tools and methods, such as IR phase shift and wavelength shift interferometry, to complete the element and assembly tests. The paper also presents very encouraging results from recent element tests to assembly tests. Finally we briefly touch the path forward plan to test the spectral characteristic, such as spectral resolution and response.

Grism↗

Multi-Dimensional Spectral Difference Method for Unstructured Grids

A new, high-order, conservative, and efficient method for conservation laws on unstructured grids is developed. It combines the best features of structured and unstructured grid methods to attain computational efficiency and geometric flexibility; it utilizes the concept of discontinuous and high-order local representations to achieve conservation and high accuracy; and it is based on the finite-difference formulation for simplicity. Universal reconstructions are obtained by distributing unknowns in a geometrically similar manner for all unstructured cells. Placements of the unknown and flux points with various order of accuracy are given for the line, triangular and tetrahedral elements. The data structure of the new method permits an optimum use of cache memory, resulting in further computational efficiency on modern computers. A new pointer system is developed that reduces memory requirements and simplifies programming for any order of accuracy. Numerical solutions are presented and compared with the exact solutions for wave propagation problems in both two and three dimensions to demonstrate the capability of the method. Excellent agreement has been found. The method is simpler and more efficient than previous discontinuous Galerkin and spectral volume methods for unstructured grids.

Liu, Yen↗

Discrete-Element and Material-Point Method (DEM and MPM) Based Solvers for Sustainable Technologies

We present the use of discrete element method (DEM) and material point method (MPM) in three relevant green technology applications that include biomass feedstock handling, lithium-ion battery manufacturing, and high-pressure reverse osmosis. Our open-source DEM and MPM solvers are developed using performance portable grid and particle management library, AMReX, thus enabling superior performance on NVIDIA and AMD GPUs with > 100 million particles. Our DEM solver resolves the motion of individual particles in a granular system and includes a bonded sphere method for modeling non-spherical particles along with Hertzian and liquid bridge-based contact models. We simulate highly variable biomass feedstock flows in large-scale hoppers for biofuel production and electrode calendering in battery manufacturing using DEM. Our simulations predict flow blockage in large scale biomass hoppers and electrode microstructure variations, thus providing valuable information for biofuel and battery manufacturers, respectively. The second half of the talk will be on MPM and its application towards pore resolved simulations of reverse osmosis membranes under compressive loads. We present a validation study of our MPM simulations with membrane microscopy imaging thus providing useful insights on membrane stability under high pressure conditions. We also present a spectral stability analysis of using linear hat, quadratic and cubic spline basis in MPM indicating regions of numerical stability.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗

A hybrid formulation of a component mode synthesis method

Component mode synthesis is a substructuring technique frequently employed in structural dynamics. In this method, a given structure is subdivided into components or substructures, each of which is analyzed independently for natural frequencies and for mode shapes. The substructure mode shapes are then assembled to give displacement shapes or load patterns of the original structure. An analytical justification of the basic concept is presented using spectral decompositions, and a variant substructuring approach where intersubstructure continuity is enforced in a weak form is derived. This leads to a hybrid formulation of the basic method which is particularly suitable for assembling heterogeneous substructures and analyzing nonconforming and incompatible finite element substructure models. For problems where both the basic and hybrid methods are applicable, the hybrid variant can be computationally more advantageous.

Farhat, Charbel↗

A Spectral Analysis Approach for Acoustic Radiation from Composite Panels

A method is developed to predict the vibration response of a composite panel and the resulting far-field acoustic radiation due to acoustic excitation. The acoustic excitation is assumed to consist of obliquely incident plane waves. The panel is modeled by a finite element analysis and the radiated field is predicted using Rayleigh's integral. The approach can easily include other effects such as shape memory alloy (SMA) ber reinforcement, large detection thermal postbuckling, and non-symmetric SMA distribution or lamination. Transmission loss predictions for the case of an aluminum panel excited by a harmonic acoustic pressure are shown to compare very well with a classical analysis. Results for a composite panel with and without shape memory alloy reinforcement are also presented. The preliminary results demonstrate that the transmission loss can be significantly increased with shape memory alloy reinforcement. The mechanisms for further transmission loss improvement are identified and discussed.

Turner, Travis L.↗

Remote sensing of multilevel clouds during FIRE IFO 2

An unresolved difficulty in the remote sensing of clouds concerns the inability of the cloud retrieval algorithms to adequately recognize and analyze scenes containing overlapping cloud layers. Most cloud retrieval schemes, such as that used by the International Satellite Cloud Climatology Project (ISCCP) assume that each picture element (pixel) contains a single cloud layer. The current study begins to address the complexities of multilayered cloud property retrieval through the application of a modified multispectral, multiresolution (MSMR) method, first detailed in Baum et al. (1992), which merges 1.1 -km (at nadir) spectral data from the Advanced Very High Resolution Radiometer (AVHRR) with 17.4-km (at nadir) High Resolution Infrared Radiometer Sounder (HIRS/2, henceforth HIRS). Both instruments are flown aboard the National Oceanic and Atmospheric Administration (NOAA) polar-orbiting platforms. An ideal case study for this investigation is provided by the NOAA-11 overpass at 20:48 UTC on November 28, 1991. At this time, a large-scale cirrostratus veil overlaid a low-level stratus deck over much of the IFO region. There were both surface lidar and radar observations of the clouds as well as University of North Dakota (UND) Citation aircraft measurements. The presence of overlapping cloud layers within a HIRS FOV is determined from colocated AVHRR spectral data through the use of a fuzzy logic expert system. Conventional algorithms such as spatial coherence and CO2 slicing are used to retrieve cloud pressure and height for each identified cloud layer. The results from the satellite cloud retrieval analysis are compared to results from both surface- and aircraft-based measurements.

Baum, Bryan A.↗

Application of p-Multigrid to Discontinuous Galerkin Formulations of the Poisson Equation

We investigate p-multigrid as a solution method for several different discontinuous Galerkin (DG) formulations of the Poisson equation. Different combinations of relaxation schemes and basis sets have been combined with the DG formulations to find the best performing combination. The damping factors of the schemes have been determined using Fourier analysis for both one and two-dimensional problems. One important finding is that when using DG formulations, the standard approach of forming the coarse p matrices separately for each level of multigrid is often unstable. To ensure stability the coarse p matrices must be constructed from the fine grid matrices using algebraic multigrid techniques. Of the relaxation schemes, we find that the combination of Jacobi relaxation with the spectral element basis is fairly effective. The results using this combination are p sensitive in both one and two dimensions, but reasonable convergence rates can still be achieved for moderate values of p and isotropic meshes. A competitive alternative is a block Gauss-Seidel relaxation. This actually out performs a more expensive line relaxation when the mesh is isotropic. When the mesh becomes highly anisotropic, the implicit line method and the Gauss-Seidel implicit line method are the only effective schemes. Adding the Gauss-Seidel terms to the implicit line method gives a significant improvement over the line relaxation method.

Helenbrook, B. T.↗

Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and computational methods exist, each has limitations in resolving nanoscale structures. Core-level spectroscopies, such as X-ray absorption (XAS) or electron energy-loss spectroscopies (EELS), have been used to determine the local bonding environment and structure of materials. Recently, machine learning (ML) methods have been applied to extract structural and bonding information from XAS/EELS data. However, frameworks relying solely on a single data stream, defined as characterization data derived from a single element using one technique, are often insufficient because multiple local environments can yield similar spectral features, making it challenging to differentiate between competing structural hypotheses. Here, in this work, we address this challenge by integrating multimodal ab initio simulations, experimental data acquisition, and ML techniques for structure characterization. Our goal is to determine local structures and properties using EELS and XAS data from multiple elements and edges. To showcase our approach, we use various lithium nickel manganese cobalt (NMC) oxide compounds which are used for lithium ion batteries, including those with oxygen vacancies and antisite defects, as the sample material system. We successfully inferred local element content, ranging from lithium to transition metals, with quantitative agreement with experimental data. Beyond local element inference, we find that ML model based on multimodal spectroscopic data is able to determine whether local defects such as oxygen vacancy and antisites are present, a task which is impossible for single mode spectra or other experimental techniques. Furthermore, our framework is able to provide physical interpretability, bridging spectroscopy with the local atomic and electronic structures.

battery↗