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At least 1,549 records · Page 86

Fully elliptic incompressible flow calculations on regular grid by a new pressure substitution method

A new method is presented for the solution of incompressible flow in generalized coordinates. This method is based on the substitution of the pressure weighted form of the momentum equations into the continuity equation. The algorithm is rigorously derived and a Fourier analysis is used to assess its suitability to act as an error smoother. Linear stability analysis results indicate that the performance of the new pressure substitution method (PSM) and the pressure correction method (PCM) is about the same at low Reynolds numbers, with no significant pressure gradient. At high Reynolds numbers the PSM shows much faster convergence. Likewise prediction of various flows indicate that the PSM has better accuracy for high Reynolds number flows with significant pressure gradients. Since most practical aerodynamic flows have significant pressure gradients, the PSM seems to be attractive for such flows. Solutions for both laminar and turbulent flow are compared with the experimental data. A two-equation low Reynolds number turbulence model is used to resolve the turbulent flowfield.

Hobson, G. V.↗

Estimation of Smoothing Error in SBUV Profile and Total Ozone Retrieval

Data from the Nimbus-4, Nimbus-7 Solar Backscatter Ultra Violet (SBUV) and seven of the NOAA series of SBUV/2 instruments spanning 41 years are being reprocessed using V8.6 algorithm. The data are scheduled to be released by the end of August 2011. An important focus of the new algorithm is to estimate various sources of errors in the SBUV profiles and total ozone retrievals. We discuss here the smoothing errors that describe the components of the profile variability that the SBUV observing system can not measure. The SBUV(/2) instruments have a vertical resolution of 5 km in the middle stratosphere, decreasing to 8 to 10 km below the ozone peak and above 0.5 hPa. To estimate the smoothing effect of the SBUV algorithm, the actual statistics of the fine vertical structure of ozone profiles must be known. The covariance matrix of the ensemble of measured ozone profiles with the high vertical resolution would be a formal representation of the actual ozone variability. We merged the MLS (version 3) and sonde ozone profiles to calculate the covariance matrix, which in general case, for single profile retrieval, might be a function of the latitude and month. Using the averaging kernels of the SBUV(/2) measurements and calculated total covariance matrix one can estimate the smoothing errors for the SBUV ozone profiles. A method to estimate the smoothing effect of the SBUV algorithm is described and the covariance matrixes and averaging kernels are provided along with the SBUV(/2) ozone profiles. The magnitude of the smoothing error varies with altitude, latitude, season and solar zenith angle. The analysis of the smoothing errors, based on the SBUV(/2) monthly zonal mean time series, shows that the largest smoothing errors were detected in the troposphere and might be as large as 15-20% and rapidly decrease with the altitude. In the stratosphere above 40 hPa the smoothing errors are less than 5% and between 10 and 1 hPa the smoothing errors are on the order of 1%. We validate our estimated smoothing errors by comparing the SBUV ozone profiles with other ozone profiling sensors.

Kramarova, N. A.↗

An Empirical State Error Covariance Matrix for Batch State Estimation

State estimation techniques serve effectively to provide mean state estimates. However, the state error covariance matrices provided as part of these techniques suffer from some degree of lack of confidence in their ability to adequately describe the uncertainty in the estimated states. A specific problem with the traditional form of state error covariance matrices is that they represent only a mapping of the assumed observation error characteristics into the state space. Any errors that arise from other sources (environment modeling, precision, etc.) are not directly represented in a traditional, theoretical state error covariance matrix. Consider that an actual observation contains only measurement error and that an estimated observation contains all other errors, known and unknown. It then follows that a measurement residual (the difference between expected and observed measurements) contains all errors for that measurement. Therefore, a direct and appropriate inclusion of the actual measurement residuals in the state error covariance matrix will result in an empirical state error covariance matrix. This empirical state error covariance matrix will fully account for the error in the state estimate. By way of a literal reinterpretation of the equations involved in the weighted least squares estimation algorithm, it is possible to arrive at an appropriate, and formally correct, empirical state error covariance matrix. The first specific step of the method is to use the average form of the weighted measurement residual variance performance index rather than its usual total weighted residual form. Next it is helpful to interpret the solution to the normal equations as the average of a collection of sample vectors drawn from a hypothetical parent population. From here, using a standard statistical analysis approach, it directly follows as to how to determine the standard empirical state error covariance matrix. This matrix will contain the total uncertainty in the state estimate, regardless as to the source of the uncertainty. Also, in its most straight forward form, the technique only requires supplemental calculations to be added to existing batch algorithms. The generation of this direct, empirical form of the state error covariance matrix is independent of the dimensionality of the observations. Mixed degrees of freedom for an observation set are allowed. As is the case with any simple, empirical sample variance problems, the presented approach offers an opportunity (at least in the case of weighted least squares) to investigate confidence interval estimates for the error covariance matrix elements. The diagonal or variance terms of the error covariance matrix have a particularly simple form to associate with either a multiple degree of freedom chi-square distribution (more approximate) or with a gamma distribution (less approximate). The off diagonal or covariance terms of the matrix are less clear in their statistical behavior. However, the off diagonal covariance matrix elements still lend themselves to standard confidence interval error analysis. The distributional forms associated with the off diagonal terms are more varied and, perhaps, more approximate than those associated with the diagonal terms. Using a simple weighted least squares sample problem, results obtained through use of the proposed technique are presented. The example consists of a simple, two observer, triangulation problem with range only measurements. Variations of this problem reflect an ideal case (perfect knowledge of the range errors) and a mismodeled case (incorrect knowledge of the range errors).

Frisbee, Joseph H., Jr.↗

Quantum simulation of real-space dynamics

Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d-dimensional Schrödinger equation with η particles can be simulated with gate complexity O ~ (ηdFpoly(log(g'/ϵ))), where ϵ is the discretization error, g' controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g' from poly(g'/ϵ) to poly(log(g'/ϵ)) and polynomially improves the dependence on T and d, while maintaining best known performance with respect to η. For the case of Coulomb interactions, we give an algorithm using η 3 (d + η)Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates, and another using η 3 (4d) d/2 Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantifying Transient Uncertainty in the BEAVRS Benchmark Using Time Series Analysis Methods

Advances in computation have brought about significant improvements in creating fast-running high-fidelity simulations of nuclear cores. The BEAVRS benchmark is a highly-detailed PWR specification with two cycles of measured operational data used to validate high-fidelity core analysis methods. This PWR depletion benchmark captures the fine details of the LWR fuel assemblies, burnable absorbers, in-core fission detectors, core loading and shuffling patterns. Specifically, 58 of the 193 assemblies contain in-core detectors with measurements taken over 61 axial positions every month. These detectors are U-235 fission chambers with slightly varying mass of U-235. The collected signals are normalized on a given assembly permitting full core comparisons. The fuel layout for cycle 1 and instrument tube locations for the reactor are given in figures 1 and 2 respectively. Through a series of data processing and comparisons, it was shown that axially integrated radial maps of reaction rates were in close agreement between provided detector data and calculated data. More recently, the focus of the BEAVRS project has been on quantifying uncertainty to further assess the validity of aforementioned results. A close investigation of sources of error shows that uncertainties from operational nuclear data arise primarily from data measurements and processing. While the errors in axial realignment and interpolation seem significant, these sources affect only a small subset of data points near grid spacers and do not persist throughout the entire core. Instead, measurement uncertainty from detector count rates and radial integration dominate the uncertainty in measured data are determined as the most significant sources of error. This uncertainty analysis treated each given burnup step as independent of comparable data at neighboring burnup steps. More recent work has been targeted at understanding how reaction rates vary over time, in order to determine whether calculated reaction rates follow any observable trends. This abstract hones in on transient uncertainty quantification, in order to compare observed data against models for transient behavior. The first section of the paper uses linear regression tools to fit operational data, while the latter portion of the paper explores more complex simulation tools to fit operational data. Ultimately, the BEAVRS benchmark aims to serve as a true non-proprietary international benchmark for the validation of high-fidelity tools. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Postmortem validation of breast density using dual-energy mammography

Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dual energy mammography system. Glandular and adipose equivalent phantoms of uniform thickness were used to calibrate a dual energy basis decomposition algorithm. Dual energy decomposition was applied after scatter correction to calculate breast density. Breast density was also estimated using radiologist reader assessment, standard histogram thresholding and a fuzzy C-mean algorithm. Chemical analysis was used as the reference standard to assess the accuracy of different techniques to measure breast composition. Results: Breast density measurements using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean algorithm, and dual energy were in good agreement with the measured fibroglandular volume fraction using chemical analysis. The standard error estimates using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean, and dual energy were 9.9%, 8.6%, 7.2%, and 4.7%, respectively. Conclusions: The results indicate that dual energy mammography can be used to accurately measure breast density. The variability in breast density estimation using dual energy mammography was lower than reader assessment rankings, standard histogram thresholding, and fuzzy C-mean algorithm. Improved quantification of breast density is expected to further enhance its utility as a risk factor for breast cancer.

60 APPLIED LIFE SCIENCES↗

Frequency-domain hot-wire sensor and 3D model for thermal conductivity measurements of reactive and corrosive materials at high temperatures

High temperature solids and liquids are becoming increasingly important in next-generation energy and manufacturing systems that seek higher efficiencies and lower emissions. Accurate measurements of thermal conductivity at high temperatures are required for the modeling and design of these systems, but commonly employed time-domain measurements can have errors from convection, corrosion, and ambient temperature fluctuations. Here, we describe the development of a frequency-domain hot-wire technique capable of accurately measuring the thermal conductivity of solid and molten compounds from room temperature up to 800 °C. Therefore, by operating in the frequency-domain, we can lock into the harmonic thermal response of the material and reject the influence of ambient temperature fluctuations, and we can keep the probed volume below 1 µl to minimize convection. The design of the microfabricated hot-wire sensor, electrical systems, and insulating wire coating to protect against corrosion is covered in detail. Furthermore, we discuss the development of a full three-dimensional multilayer thermal model that accounts for both radial conduction into the sample and axial conduction along the wire and the effect of wire coatings. The 3D, multilayer model facilitates the measurement of small sample volumes important for material development. A sensitivity analysis and an error propagation calculation of the frequency-domain thermal model are performed to demonstrate what factors are most important for thermal conductivity measurements. Finally, we show thermal conductivity measurements including model data fitting on gas (argon), solid (sulfur), and molten substances over a range of temperatures.

47 OTHER INSTRUMENTATION↗

Higher Order, Hybrid BEM/FEM Methods Applied to Antenna Modeling

In this presentation, the authors address topics relevant to higher order modeling using hybrid BEM/FEM formulations. The first of these is the limitation on convergence rates imposed by geometric modeling errors in the analysis of scattering by a dielectric sphere. The second topic is the application of an Incomplete LU Threshold (ILUT) preconditioner to solve the linear system resulting from the BEM/FEM formulation. The final tOpic is the application of the higher order BEM/FEM formulation to antenna modeling problems. The authors have previously presented work on the benefits of higher order modeling. To achieve these benefits, special attention is required in the integration of singular and near-singular terms arising in the surface integral equation. Several methods for handling these terms have been presented. It is also well known that achieving ~he high rates of convergence afforded by higher order bases may als'o require the employment of higher order geometry models. A number of publications have described the use of quadratic elements to model curved surfaces. The authors have shown in an EFIE formulation, applied to scattering by a PEC .sphere, that quadratic order elements may be insufficient to prevent the domination of modeling errors. In fact, on a PEC sphere with radius r = 0.58 Lambda(sub 0), a quartic order geometry representation was required to obtain a convergence benefi.t from quadratic bases when compared to the convergence rate achieved with linear bases. Initial trials indicate that, for a dielectric sphere of the same radius, - requirements on the geometry model are not as severe as for the PEC sphere. The authors will present convergence results for higher order bases as a function of the geometry model order in the hybrid BEM/FEM formulation applied to dielectric spheres. It is well known that the system matrix resulting from the hybrid BEM/FEM formulation is ill -conditioned. For many real applications, a good preconditioner is required to obtain usable convergence from an iterative solver. The authors have examined the use of an Incomplete LU Threshold (ILUT) preconditioner . to solver linear systems stemming from higher order BEM/FEM formulations in 2D scattering problems. Although the resulting preconditioner provided aD excellent approximation to the system inverse, its size in terms of non-zero entries represented only a modest improvement when compared with the fill-in associated with a sparse direct solver. Furthermore, the fill-in of the preconditioner could not be substantially reduced without the occurrence of instabilities. In addition to the results for these 2D problems, the authors will present iterative solution data from the application of the ILUT preconditioner to 3D problems.

Fink, P. W.↗

Geodesy by radio interferometry - Effects of atmospheric modeling errors on estimates of baseline length

Analysis of very long baseline interferometry data indicates that systematic errors in prior estimates of baseline length, of order 5 cm for approximately 8000-km baselines, were due primarily to mismodeling of the electrical path length of the troposphere and mesosphere ('atmospheric delay'). Here observational evidence for the existence of such errors in the previously used models for the atmospheric delay is discussed, and a new 'mapping' function for the elevation angle dependence of this delay is developed. The delay predicted by this new mapping function differs from ray trace results by less than approximately 5 mm, at all elevations down to 5 deg elevation, and introduces errors into the estimates of baseline length of less than about 1 cm, for the multistation intercontinental experiment analyzed here.

Davis, J. L.↗

Comment on “Solubilities of ammonia in basic imidazolium ionic liquids” [Fluid Phase Equilib. 297 (2010) 34–39]

The enthalpies of solvation of ammonia in imidazolium-based ionic liquids (and other associated thermodynamic properties) are re-analyzed based on the data of [Fluid Phase Equilib. 297 (2010) 34–39], correcting numerical errors in the original analysis. In contrast to the original conclusions, the re-analyzed data demonstrates that the enthalpy of solvation is not a strong function of alkyl chain length. Here, the errors and uncertainties of the analysis procedure are also discussed, suggesting that the strong observed temperature dependence of enthalpy may in fact be an artifact of the systematic neglect of the non-ideality of the ammonia solute.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Validation of sea ice models using an uncertainty-based distance metric for multiple model variables: NEW METRIC FOR SEA ICE MODEL VALIDATION

Here, we implement a variance-based distance metric (D n ) to objectively assess skill of sea ice models when multiple output variables or uncertainties in both model predictions and observations need to be considered. The metric compares observations and model data pairs on common spatial and temporal grids improving upon highly aggregated metrics (e.g., total sea ice extent or volume) by capturing the spatial character of model skill. The D n metric is a gamma-distributed statistic that is more general than the χ 2 statistic commonly used to assess model fit, which requires the assumption that the model is unbiased and can only incorporate observational error in the analysis. The D n statistic does not assume that the model is unbiased, and allows the incorporation of multiple observational data sets for the same variable and simultaneously for different variables, along with different types of variances that can characterize uncertainties in both observations and the model. This approach represents a step to establish a systematic framework for probabilistic validation of sea ice models. The methodology is also useful for model tuning by using the D n metric as a cost function and incorporating model parametric uncertainty as part of a scheme to optimize model functionality. We apply this approach to evaluate different configurations of the standalone Los Alamos sea ice model (CICE) encompassing the parametric uncertainty in the model, and to find new sets of model configurations that produce better agreement than previous configurations between model and observational estimates of sea ice concentration and thickness.

58 GEOSCIENCES↗

Method for Rapid Modeling of Distortion in Laser Powder Bed Fusion Metal Additive Manufacturing Parts

The simulation and modeling of part-level distortion and residual stress in diverse metal additive manufacturing (AM) geometries has great potential to enable the rapid adoption of this technology in engineering design. Moreover, the use of additive manufacturing component libraries (CLs) offer a computationally efficient means of quantifying these part-level defects resultant from AM processing. We report on how the individual simulations of simple shapes, potential entries in a CL, can be superimposed to provide an indication of distortion and residual stresses in complex geometries. Laser powder bed fusion AM was used to construct test geometries of varied shapes and their combinations in the form of CLs in an effort to characterize location-dependent and feature-dependent distortion distributions. Blue light scanning was used to experimentally measure 3D distortions in order to investigate the interaction between the component shapes and local boundary conditions. Overall, part-level distortions were highly dependent on test component geometry, local boundary conditions, and shape combination. Commercial finite element software was used to verify experimental trends and to make predictions of distortion. The use of CLs resulted in over 20 times savings in computational cost while reproducing overall trends in distortion for test geometry assemblies. Therefore, it is anticipated that the use of CLs for L-PBF AM geometries has demonstrated potential to facilitate efficient simulations of full component AM assemblies, thereby reducing the need for costly trial-and-error-type experimental analysis.

36 MATERIALS SCIENCE↗

Finite time step and spatial grid effects in δf simulation of warm plasmas

This paper introduces a technique for analyzing time integration methods used with the particle weight equations in δf method particle-in-cell (PIC) schemes. The analysis applies to the simulation of warm, uniform, periodic or infinite plasmas in the linear regime and considers the collective behavior similar to the analysis performed by Langdon for full-f PIC schemes [1,2]. We perform both a time integration analysis and spatial grid analysis for a kinetic ion, adiabatic electron model of ion acoustic waves. An implicit time integration scheme is studied in detail for δf simulations using our weight equation analysis and for full-f simulations using the method of Langdon. It is found that the δf method exhibits a CFL-like stability condition for low temperature ions, which is independent of the parameter characterizing the implicitness of the scheme. The accuracy of the real frequency and damping rate due to the discrete time and spatial schemes is also derived using a perturbative method. The theoretical analysis of numerical error presented here may be useful for the verification of simulations and for providing intuition for the design of new implicit time integration schemes for the δf method, as well as understanding differences between δf and full-f approaches to plasma simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Third-order elastic constants of diamond determined from experimental data

The pressure derivatives of the second-order elastic constants (SOECs) of diamond were determined by analyzing previous sound velocity measurements under hydrostatic stress [McSkimin and Andreatch, J. Appl. Phys. 43, 294 (1972)]. Furthermore, our analysis corrects an error in the previously reported results.We present a complete and corrected set of third-order elastic constants (TOECs) using the corrected pressure derivatives, together with published data for the nonlinear elastic response of shock compressed diamond [Lang and Gupta, Phys. Rev. Lett. 106, 125502 (2011)] and it differs significantly from TOECs published previously.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Anomalous behavior in high-pressure carbonaceous sulfur hydride

A new experimental study reported behavior in a high-pressure carbon-sulfur-hydrogen system that has been interpreted by the authors as superconductivity at room temperature. The sudden change of electrical resistance at a critical temperature and the change of the R vs. T behavior with an applied magnetic field point to superconductivity. This is a very exciting study in one of the most important areas of science, hence, it is crucial for the community to investigate these findings and hopefully reproduce these results. In this paper, we present calculations that expand upon the arguments put forth, and offer some speculations about physical mechanisms that might explain the observed data. Here, we show that there are errors in the analysis presented in the experimental paper, and with the correct analysis, the reported R vs. T data significantly deviate from the expected behavior. In particular, the extremely sharp change in resistance at the superconducting transition is not consistent with a strongly type II superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the evidence for this case in the most common task in quantum chemistry, namely, ground-state energy estimation, for generic chemical problems where heuristic quantum state preparation might be assumed to be efficient. The availability of exponential quantum advantage then centers on whether features of the physical problem that enable efficient heuristic quantum state preparation also enable efficient solution by classical heuristics. Through numerical studies of quantum state preparation and empirical complexity analysis (including the error scaling) of classical heuristics, in both ab initio and model Hamiltonian settings, we conclude that evidence for such an exponential advantage across chemical space has yet to be found. While quantum computers may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be prudent to assume exponential speedups are not generically available for this problem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Variational quantum state eigensolver

Extracting eigenvalues and eigenvectors of exponentially large matrices will be an important application of near-term quantum computers. The variational quantum eigensolver (VQE) treats the case when the matrix is a Hamiltonian. Here, we address the case when the matrix is a density matrix ρ. We introduce the variational quantum state eigensolver (VQSE), which is analogous to VQE in that it variationally learns the largest eigenvalues of ρ as well as a gate sequence V that prepares the corresponding eigenvectors. VQSE exploits the connection between diagonalization and majorization to define a cost function C=Tr(ρ~H) where H is a non-degenerate Hamiltonian. Due to Schur-concavity, C is minimized when ρ~=VρV† is diagonal in the eigenbasis of H. VQSE only requires a single copy of ρ (only n qubits) per iteration of the VQSE algorithm, making it amenable for near-term implementation. We heuristically demonstrate two applications of VQSE: (1) Principal component analysis, and (2) Error mitigation.

97 MATHEMATICS AND COMPUTING↗