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FORTRAN program for calculation of approximate total half-intensity line widths of several spectral lines for atoms in common analytical flames
High‐throughput experimental approaches to rapidly develop new materials require high‐throughput data analysis methods to match. Spectroscopic ellipsometry is a powerful method of optical properties characterization, but for unknown materials and/or layer structures the data analysis using traditional methods of nonlinear regression is too slow for autonomous, closed‐loop, high‐throughput experimentation. Herein, three methods (termed spectral, piecewise, and pointwise) of spectroscopic ellipsometry data analysis based on deep learning are introduced and studied. After initial training, the incremental time for inferring optical properties can be a thousand times faster than traditional methods. Results for multilayer sample structures with optically isotropic materials are presented, appropriate for high‐throughput studies of thin films of phase‐change materials such as GeSbTe (GST) alloys. Results for studies on highly birefringent layered materials are also presented, exemplified by the transition metal dichalcogenide MoS 2 . How the materials under test and the experimental objectives may guide the choice of analysis methods are discussed. The utility of our approach is demonstrated by analyzing data measured on a composition spread of GeSbTe phase‐change alloys containing 177 distinct compositions, and identifying the composition with optimal phase‐change figure of merit in only 1.4 s of analysis time.
The present interfacial treatments for Euler gasdynamic equation computations via the multidomain Chebyshev spectral collocation method are applicable both at subdomain corners and in overlapping or patched subdomains, for interfaces located in the sub-, super-, or transonic regions of a flow. The results thus obtained are found to be (1) spectrally accurate, (2) both more accurate and more efficient than a single-domain calculation, and (3) potentially more accurate and efficient than a single-domain calculation. Interfacial wave reflection is insignificant.
Spectral collocation methods require that a complicated physical domain must map onto a simple computational domain for discretization. This and other restrictions are presently overcome by splitting the domain into regions, each of which preserve the advantages of spectral collocation, and allow the ratio of mesh spacings between regions to be several orders of magnitude higher than allowable in a single domain.
We discuss the use of triangular elements in the spectral element method for direct simulation of incompressible flow. Triangles provide much greater geometric flexibility than quadrilateral elements and are better conditioned and more accurate when small angles arise. We employ a family of tensor product algorithms for triangles, allowing triangular elements to be handled with comparable arithmetic complexity to quadrilateral elements. The triangular discretizations are applied and validated on the Poisson equation. These discretizations are then applied to the incompressible Navier-Stokes equations and a laminar channel flow solution is given. These new triangular spectral elements can be combined with standard quadrilateral elements, yielding a general and flexible high order method for complex geometries in two dimensions.
We discuss the use of triangular elements in the spectral element method for direct simulation of incompressible flow. Triangles provide much greater geometric flexibility and are better conditioned and more accurate than quadrilateral elements when small angles arise. We employ a family of tensor product algorithms for triangles, allowing triangular elements to be handled with comparable arithmetic complexity to quadrilateral elements. The triangular discretizations are applied to the Poisson equation and are validated. The triangular discretizations are then applied to the incompressible Navier-Stokes equations, and a laminar channel flow solution is given. The new triangular spectral elements can be combined with standard quadrilateral elements, yielding a general and flexible high order method for complex geometries in two dimensions.
A number of successful applications of a spectral collocation method extended by a multi-domain patching technique are shown. The multi-domain technique can be used to improve resolution for problems with widely disparate scales, and to reduce the ill-conditioning of the spectral operators for problems in which a large number of points are required for distributed resolution. A new nonreflecting outflow boundary treatment for unsteady transition-to-turbulence simulations is also presented, which relies on the multi-domain technique. The role of multi-domain in improving the efficiency of such calculations is discussed.
Thirteen spectral scans (in the direction of increasing and decreasing wavelength) obtained with a new double-band pass monochromator system put into operation with the Michigan spectrometer at the Snow telescope at Mount Wilson are interpreted by the method of spectral synthesis. The intensity profile of the 3122.79 line, attributable to gold, is interpreted, and a representation of the solar spectrum in the neighborhood of the AU 3122.79 line is given in tabular form.
Exact eigenfunctions for a two-dimensional rigid rotor are obtained using Gaussian wave packet dynamics. The wave functions are obtained by propagating, without approximation, an infinite set of Gaussian wave packets that collectively have the correct periodicity, being coherent states appropriate to this rotational problem. This result leads to a numerical method for the semiclassical calculation of rovibrational, molecular eigenstates. Also, a simple, almost classical, approximation to full wave packet dynamics is shown to give exact results: this leads to an a posteriori justification of the De Leon-Heller spectral quantization method.
The present paper describes an optimization capability for sizing airframe structures that are subjected to a combination of deterministic and random loads. Design constraints are implemented to prevent structural failure in fatigue and due to a single exceedance of the allowable stress. The random load is treated as a stationary, homogeneous process with a Gaussian probability distribution, and a frequency domain method is used for the computation of dynamic response parameters. An equal-probability-of-load-combination criterion is proposed in the formulation of strength constraints. This alleviates problems associated with the incomplete phase information available when using power spectral density methods. The optimization procedure is illustrated by examples using typical built-up structures.
In this work, the effect of a varying spectral irradiance and top cell bandgap on the energy harvesting efficiency of two-terminal (2T) and four-terminal (4T) perovskite//silicon tandem solar cells under outdoor operating conditions is investigated. For the comparison, an optoelectronic model employing a 1 year outdoor data set for a 4T mechanical stacked gallium arsenide (GaAs) on crystalline silicon (Si) tandem device is first validated. Then, the verified model is used to simulate perovskite//silicon tandem devices with a varying perovskite top cell bandgap for a location in Golden, Colorado, USA. Here, a spectral binning method to efficiently reduce and improve the visualization of the 1 min-resolved environmental data while maintaining the simulation accuracy is introduced. The findings reveal that, for a device that is current matched under standard testing conditions, the annual spectral deviation reduces the energy harvesting efficiency by only 2% rel . When additional realistic losses for the 4T are taken into account, 2T devices are shown to have an energy-harvesting efficiency that is at parity or higher. Deviations in the top cell bandgap are more than 0.1 eV from current matching result in a reduced energy harvesting efficiency of more than 5% rel for the 2T tandem device.
Numerical methods were developed that will form the computational part of the turbulence closure scheme. A wave model was developed for the two-dimensional shear layer. This configuration is being used as a test case for the closure schemes. Various numerical schemes were examined to give efficient solutions of the Rayleigh equation for this geometry. These include both spectral and finite difference methods. Secondly, numerical methods are under development to solve the non-separable Rayleigh equation. This solution is required for the closure scheme in more complex geometries. A model problem was used to assist in the algorithm development. Two-dimensional spectral methods and a hybrid spectral/finite difference technique were developed. An analytic solution of the Rayleigh equation for a basic elliptic flow was obtained. This will be used to verify the stability codes developed for arbitrary geometries. Other numerical methods for solving the Rayleigh equation based on the boundary element technique were also examined. These solutions are forming the basis of a model for the shock structure in jets of arbitrary geometry.
Combined plasma–coil optimization approaches for designing stellarators are discussed and a new method for calculating free-boundary equilibria for multiregion relaxed magnetohydrodynmics (MRxMHD) is proposed. Four distinct categories of stellarator optimization, two of which are novel approaches, are the fixed-boundary optimization, the generalized fixed-boundary optimization, the quasi-free-boundary optimization, and the free-boundary (coil) optimization. These are described using the MRxMHD energy functional, the Biot–Savart integral, the coil-penalty functional and the virtual casing integral and their derivatives. The proposed free-boundary equilibrium calculation differs from existing methods in how the boundary-value problem is posed, and for the new approach it seems that there is not an associated energy minimization principle because a non-symmetric functional arises. We propose to solve the weak formulation of this problem using a spectral-Galerkin method, and this will reduce the free-boundary equilibrium calculation to something comparable to a fixed-boundary calculation. In our discussion of combined plasma–coil optimization algorithms, we emphasize the importance of the stability matrix.
Here, we provide a modification to the quantum phase estimation algorithm (QPEA) [Abrams and Lloyd, Phys. Rev. Lett. 83, 5162 (1999); Cleve et al., Proc. R. Soc. A 454, 339 (1998); Nielsen and Chuang, Quantum computation and quantum information, 2002.] inspired by classical windowing methods for spectral density estimation. From this modification we obtain an upper bound in the cost that implies a cubic improvement with respect to the algorithm's error rate. Numerical evaluation of the costs also demonstrates an improvement. Moreover, with similar techniques, we detail an iterative projective measurement method for ground state preparation that gives an exponential improvement over previous bounds using QPEA. Numerical tests that confirm the expected scaling behavior are also obtained. For these numerical tests we have used a lattice Thirring model as testing ground. Using well-known perturbation theory results, we also show how to more appropriately estimate the cost scaling with respect to state error instead of evolution operator error.
Air plasma radiation in Local Thermodynamic Equilibrium (LTE) within cylindrical geometries is studied with an application towards modeling the radiative transfer inside arc-constrictors, a central component of constricted-arc arc jets. A detailed database of spectral absorption coefficients for LTE air is formulated using the NEQAIR code developed at NASA Ames Research Center. The database stores calculated absorption coefficients for 1,051,755 wavelengths between 0.04 μm and 200 μm over a wide temperature (500K to 15 000K) and pressure (0.1 atm to 10.0 atm) range. The multi-group method for spectral reduction is studied by generating a range of reductions including pure binning and banding reductions from the detailed absorption coefficient database. The accuracy of each reduction is compared to line-by-line calculations for cylindrical temperature profiles resembling typical profiles found in arc-constrictors. It is found that a reduction of only 1000 groups is sufficient to accurately model the LTE air radiation over a large temperature and pressure range. In addition to the reduction comparison, the cylindrical-slab formulation is compared with the finite-volume method for the numerical integration of the radiative flux inside cylinders with varying length. It is determined that cylindrical-slabs can be used to accurately model most arc-constrictors due to their high length to radius ratios.
A new method of imposing boundary conditions in the pseudospectral approximation of hyperbolic systems of equations is proposed. It is suggested to collocate the equations, not only at the inner grid points, but also at the boundary points and use the boundary conditions as penalty terms. In the pseudo-spectral Legrendre method with the new boundary treatment, a stability analysis for the case of a constant coefficient hyperbolic system is presented and error estimates are derived.
Here we present our analysis of the near- and mid-infrared spectral properties of pyroclastic deposits within the floor fractured Oppenheimer Crater that are hypothesized to be Vulcanian in origin. These are the first results of our global study of lunar pyroclastic deposits aimed at constraining the range of eruption processes on the Moon. In the near-infrared, we have employed a new method of spectral analysis developed in Horgan et al. (2013) of the 1 m iron absorption band in Chandrayaan-1 Moon Mineralogy Mapper (M3) spectra. By analyzing both the position and shape of the 1 m band we can detect and map the distribution of minerals, glasses, and mixtures of these phases in pyroclastic deposits. We are also using mid-infrared spectra from the Lunar Reconnaissance Orbiter Diviner Lunar Radiometer Experiment to develop ~200 m/pixel Christiansen Feature (CF) maps, which correlate with silica abundance. One of the benefits of using CF maps for analysis of pyroclastic deposits is that they can be used to detect silicic country rock that may have been emplaced by Vulcanian-style eruptions, and are sensitive to iron abundance in glasses, neither of which is possible in the near-infrared. M3 analysis reveals that the primary spectral endmembers are low-calcium pyroxene and iron-bearing glass, with only minor high-calcium pyroxene, and no detectable olivine. The large deposit in the south shows higher and more extensive glass concentrations than the surrounding deposits. We interpret the M3 spectra of the pyroclastic deposits as indicating a mixture of low-calcium pyroxene country rock and juvenile glass, and no significant olivine. Analysis of Diviner CF maps of the Oppenheimer crater floor indicates an average CF value of 8.16, consistent with a mixture of primarily plagioclase and some pyroxene. The average CF values of the pyroclastic deposits range from 8.31 in the SW to 8.24 in the SE. Since CF values within the deposits are as high as 8.49, the lower average CF values of the deposits suggest that each deposit is a mixture of crater floor material and highly mafic juvenile material consistent with either olivine or Fe-bearing pyroclastic glass. Synthesizing our M3 and Diviner results indicates that the crater floor consists of plagioclase with some pyroxene, and the pyroclastic deposits are a mix of this substrate and a glass-rich juvenile material. While we cannot determine the iron content of the glass from M3 spectra alone, the high Diviner CF values suggest that the glass is relatively iron-rich. Indeed, FeO abundances inferred from CF values using the method of Allen et al. (2012) imply that the large southern deposit exhibits a significant enhancement in iron content. This supports our hypothesis that the glass in this deposit is relatively iron-rich.
The soft X-ray background in the 0.1-1.0 keV band is known to be produced by at least three sources; the Local Hot Bubble (LHB), the extragalactic power law (EPL), and a seemingly galactic component that lies outside the bulk of the absorption that is due to the ISM of the galactic disk. This last component, which we call the Trans-Absorption Emission (TAE), has been modeled by a number of groups who have derived disparate measures of its temperature. The differences have arisen from differing assumptions about the structure of the emitting gas and unrecognized methodological difficulties. In particular, spectral fitting methods do not uniquely separate the TAE from the foreground emission that is due the LHB. This "degeneracy" can be resolved using the angular variation of the absorption of the TAE. We show that the TAE cannot be characterized by a single thermal component; no single-component model can be consistent with both the spectral energy distribution of the TAE emission and the angular variation due to absorption by the galactic disk. We use the angular anticorrelation of the ROSAT All-Sky Survey with the galactic absorption to separate local from distant emission components, and to fit the spectral energy distribution of the resulting distant emission. We find that the emission is best described by a two-thermal-component model with logT(sub S) = 6.06(sup +0.14, sub -0.12) and log T(sub H) = 6.42(sup +0.14, sub -0.12). This two-thermal-component TAE fits the ROSAT spectral energy distribution significantly better than single-component models, and is consistent with both angular variation and spectral constraints.