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Numerical Studies of Turbulent Supersonic Plane-Channel Flows

This two-part talk begins with an overview of the `turbulence problem’, the computational strategies used to address it, and the role of direct numerical simulation (DNS). The second part presents DNS results to determine the turbulent Prandtl number Pr t above cold (isothermal) and hot (adiabatic) walls in a family of low-supersonic channel flows. A range of mean temperature/density variations, corresponding to effective/edge Mach numbers between 1.1 to 2.2, and wall-variable-based Reynolds number Reτw from 73 to 3800, is considered. The adiabatic condition is a new feature of special interest. The value of Pr t away from the wall approaches 0.85 above both the isothermal and adiabatic walls. The variations of the near-wall Pr t profiles in both the present and previous, passive-scalar simulations collapse as a function of the semilocal y∗wall scaling proposed by Huang et al. (1995), with only a weak dependence on R eτw . This leads to a rather simple proposal for a model of heat transfer, attached to an eddy-viscosity model.

Direct numerical simulation↗

DOE OSTI2025

Elastic Bayesian Model Calibration

Functional data are ubiquitous in scientific modeling. For instance, quantities of interest are modeled as functions of time, space, energy, density, etc. Uncertainty quantification methods for computer models with functional response have resulted in tools for emulation, sensitivity analysis, and calibration that are widely used. However, many of these tools do not perform well when the computer model’s parameters control both the amplitude variation of the functional output and its alignment (or phase variation). This paper introduces a framework for Bayesian model calibration when the model responses are misaligned functional data. The approach generates two types of data out of the misaligned functional responses: (1) aligned functions so that the amplitude variation is isolated and (2) warping functions that isolate the phase variation. These two types of data are created for the computer simulation data (both of which may be emulated) and the experimental data. The calibration approach uses both types so that it seeks to match both the amplitude and phase of the experimental data. The framework is careful to respect constraints that arise, especially when modeling phase variation, and is framed in a way that it can be done with readily available calibration software. In conclusion, we demonstrate the techniques on two simulated data examples and on two dynamic material science problems: a strength model calibration using flyer plate experiments and an equation of state model calibration using experiments performed on the Sandia National Laboratories’ Z-machine.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

Color measurement and discrimination

Theories of color measurement attempt to provide a quantative means for predicting whether two lights will be discriminable to an average observer. All color measurement theories can be characterized as follows: suppose lights a and b evoke responses from three color channels characterized as vectors, v(a) and v(b); the vector difference v(a) - v(b) corresponds to a set of channel responses that would be generated by some real light, call it *. According to theory a and b will be discriminable when * is detectable. A detailed development and test of the classic color measurement approach are reported. In the absence of a luminance component in the test stimuli, a and b, the theory holds well. In the presence of a luminance component, the theory is clearly false. When a luminance component is present discrimination judgements depend largely on whether the lights being discriminated fall in separate, categorical regions of color space. The results suggest that sensory estimation of surface color uses different methods, and the choice of method depends upon properties of the image. When there is significant luminance variation a categorical method is used, while in the absence of significant luminance variation judgments are continuous and consistant with the measurement approach.

Wandell, B. A.↗

DOE OSTI2023

Numerical integration of stochastic contact Hamiltonian systems via stochastic Herglotz variational principle

Within this work, we establish a stochastic contact variational integrator and its discrete version via stochastic Herglotz variational principle for stochastic contact Hamiltonian systems. A general structure-preserving stochastic contact method is provided to seek the stochastic contact variational integrators. Numerical experiments are performed to verify the validity of this approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Automated Manufacturing of Grid Stiffened Panels with Radically Reduced Tooling

Grid stiffened continuous fiber reinforced composite panels are an attractive option for creating lightweight structures due to the tailorability for various applications and the resulting high specific properties. However, the panel stiffeners and stiffener intersections result in high tooling complexity and correspondingly high cost of implementation. These factors have limited the impact of such structures in the composites industry. Previous research has demonstrated the ability to produce high quality, high aspect ratio beams, representative of individual grid stiffeners, using E-glass/PET comingled tow via direct digital manufacturing. Further, prior preliminary efforts have demonstrated the potential to use the same approach to manufacture grid intersections that have continuous fiber in both directions. To expand on the previous efforts in grid stiffeners produced by direct digital manufacture with radically reduced tooling requirements, this effort compares two methods of providing positioning and consolidation, nozzle vs. roller. Both processes are based on a commingled yarn feedstock. The extrusion through a nozzle has been shown to enable grid intersection control through local variations in applied consolidation and serves as the baseline process. However, this approach requires a continuous placement path to create the complete grid stiffened panel as no mechanism for cutting and restarting has been implemented. Alternatively, a newly developed placement head incorporating cut and refeed, mounted to a 6-axis robot, offers the potential of improved path placement efficiency. The two techniques are used to produce similar grid composite stiffeners to evaluate the effectiveness of producing the grid intersections. Rate of deposition of the two end effectors are compared and the quality of the associated grid stiffeners, and intersections, are determined through measurement of geometry, fiber volume fraction and void fraction.

Engineering↗

NASA NTRS1994

Zero potential vorticity envelopes for the zonal-mean velocity of the Venus/Titan atmospheres

The diagnostic analysis of numerical simulations of the Venus/Titan wind regime reveals an overlooked constraint upon the latitudinal structure of their zonal-mean angular momentum. The numerical experiments, as well as the limited planetary observations, are approximately consistent with the hypothesis that within the latitudes bounded by the wind maxima the total Ertel potential vorticity associated with the zonal-mean motion is approximately well mixed with respect to the neutral equatorial value for a stable circulation. The implied latitudinal profile of angular momentum is of the form M equal to or less than M(sub e)(cos lambda)(exp 2/Ri), where lambda is the latitude and Ri the local Richardson number, generally intermediate between the two extremes of uniform angular momentum (Ri approaches infinity) and uniform angular velocity (Ri = 1). The full range of angular momentum profile variation appears to be realized within the observed meridional - vertical structure of the Venus atmosphere, at least crudely approaching the implied relationship between stratification and zonal velocity there. While not itself indicative of a particular eddy mechanism or specific to atmospheric superrotation, the zero potential vorticity (ZPV) constraint represents a limiting bound for the eddy - mean flow adjustment of a neutrally stable baroclinic circulation and may be usefully applied to the diagnostic analysis of future remote sounding and in situ measurements from planetary spacecraft.

Allison, Michael↗

DOE OSTI2025

Organic molecules are deterministically assembled in variably inundated river sediments, but drivers remain unclear

Dissolved organic matter (DOM) is central to ecosystem function. A fundamental challenge is understanding the processes leading to variation in the chemistry of organic molecules that comprise DOM. Here we study these processes in variably inundated riverbed sediments, as an understudied, yet ubiquitous component of rivers. Using null-model approaches adopted from community ecology, we found that within-site variation in environmental conditions caused non-random (i.e., deterministic) shifts in DOM chemistry. Deterministic shifts were observed across diverse biomes, though the strength of determinism varied substantially. We found that the strength of determinism decreased with increasing sediment moisture, but in the form of a constraint space. Many systems fell below the upper constraint boundary, however. We propose a conceptual model based on our results and other publications in which DOM assemblages are hypothesized to be increasingly deterministic across the continuum from the river water column to saturated sediment pore spaces to unsaturated and dry soils/sediments.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2016

Orbit Determination Sensitivity Analysis for the Europa Multiple Flyby Mission Concept

This paper details the results of parametric variations on the notional Europa Mission Concept tour navigation strategy on orbit determination delivery and knowledge errors and the associated statistical ∆V consumption. Approach maneuver placement at encounter minus two and a half days and at encounter minus three and a half days is compared to the reference encounter minus three days location as well as variations to the data cutoff for approach maneuver design, which is baselined one day prior to maneuver execution. An execution error model with fixed and proportional components assigned to the magnitude and pointing directions is applied to each maneuver in a Monte Carlo simulation. Variations on the fixed and proportional contributions to both component errors are simulated and analyzed to show the effect of varying thruster characterization levels. The effects of varying levels of a priori satellite ephemeris errors are also characterized in this study.

Boone, Dylan R.↗

NASA NTRS2000

An Assessment of Five Modeling Approaches for Thermo-Mechanical Stress Analysis of Laminated Composite Panels

A study is made of the effects of variation in the lamination and geometric parameters, and boundary conditions of multi-layered composite panels on the accuracy of the detailed response characteristics obtained by five different modeling approaches. The modeling approaches considered include four two-dimensional models, each with five parameters to characterize the deformation in the thickness direction, and a predictor-corrector approach with twelve displacement parameters. The two-dimensional models are first-order shear deformation theory, third-order theory; a theory based on trigonometric variation of the transverse shear stresses through the thickness, and a discrete layer theory. The combination of the following four key elements distinguishes the present study from previous studies reported in the literature: (1) the standard of comparison is taken to be the solutions obtained by using three-dimensional continuum models for each of the individual layers; (2) both mechanical and thermal loadings are considered; (3) boundary conditions other than simply supported edges are considered; and (4) quantities compared include detailed through-the-thickness distributions of transverse shear and transverse normal stresses. Based on the numerical studies conducted, the predictor-corrector approach appears to be the most effective technique for obtaining accurate transverse stresses, and for thermal loading, none of the two-dimensional models is adequate for calculating transverse normal stresses, even when used in conjunction with three-dimensional equilibrium equations.

Noor, A. K.↗

DOE OSTI2020

Variational fast forwarding for quantum simulation beyond the coherence time

Abstract Trotterization-based, iterative approaches to quantum simulation (QS) are restricted to simulation times less than the coherence time of the quantum computer (QC), which limits their utility in the near term. Here, we present a hybrid quantum-classical algorithm, called variational fast forwarding (VFF), for decreasing the quantum circuit depth of QSs. VFF seeks an approximate diagonalization of a short-time simulation to enable longer-time simulations using a constant number of gates. Our error analysis provides two results: (1) the simulation error of VFF scales at worst linearly in the fast-forwarded simulation time, and (2) our cost function’s operational meaning as an upper bound on average-case simulation error provides a natural termination condition for VFF. We implement VFF for the Hubbard, Ising, and Heisenberg models on a simulator. In addition, we implement VFF on Rigetti’s QC to demonstrate simulation beyond the coherence time. Finally, we show how to estimate energy eigenvalues using VFF.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Quantifying concentration distributions in redox flow batteries with neutron radiography

Abstract The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte. To resolve the concentration profiles across the electrodes, we employ an in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization experiments under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. Using this approach, we evaluate the influence of cell polarity, voltage bias and flow rate on the concentration distribution within the flow cell and correlate these with the macroscopic performance, thus obtaining an unprecedented level of insight into reactive mass transport. Ultimately, this diagnostic technique can be applied to a range of (electro)chemical technologies and may accelerate the development of new materials and reactor designs.

Science & Technology - Other Topics↗

NASA NTRS1994

A preliminary evaluation of ocean topography from the TOPEX/POSEIDON mission

We have analyzed 50 ten-day cycles of TOPEX/POSEIDON (T/P) altimeter data to evaluate the ocean dynamic topography and its temporal variations. We have employed data from both the U.S. and French altimeters along with the NASA precision orbits in this analysis. Errors in the diurnal and semidiurnal components of the Cartwright-Ray tide model have been significantly reduced using a correction developed from a combination of JGM-2 and OSU91A was employed, as well as a geoid model based solely on OSU91A. The long wavelengths of the comparisons to historical data, although geoid error still corrupts the dynamic topography for wavelengths shorter than 2500 km. The root mean square (RMS) variability is similar to previous results from Geosat, with bakground 'noise' approaching 3 cm RMS. The computed annual and semiannual variations are also similar to previous Geosat results, although the hemispheric distribution of the annual heating cycle is much better presented in the T/P results. They also compare reasonably well with the Levitus hydrographic compilation in the northern hemisphere, although the T/P variations generally have larger amplitudes. Ten-day average maps of variations in sea level compare well with simulations measurements at ocean tide gauges, with RMS differences of less than 4 cm and correlations greater than 0.6 for most of the island gauges. Time-longitude plots of these sea level variations at different latitudes in the Pacific clearly show the presence of equatorial Kelvin waves and Rossby waves, with the wave speeds agreeing well with theoretical and observed values. Measurement of variations in global sea level over cycles 2-51 have an RMS variability of 6.3 mm and a rate of change of -3.5 +/- 8 mm/yr, the uncertainty primarily due to insufficient averaging of the interannual and periodic sea level variations. These results show that the accuracy of the T/P measurements of sea level has dramatically improved over previous missions, with estimated time variable errors of 4 cm or less. Although geographically correlated orbit errors have also been reduced to the few centimeter level, further improvement in determinations of the mean dynamic topography will be difficult to obtain until a more accurate model of the marine geoid is available.

Nerem, R. S.↗

NASA NTRS1976

Atmospheric flow over two-dimensional bluff surface obstructions

The phenomenon of atmospheric flow over a two-dimensional surface obstruction, such as a building (modeled as a rectangular block, a fence or a forward-facing step), is analyzed by three methods: (1) an inviscid free streamline approach, (2) a turbulent boundary layer approach using an eddy viscosity turbulence model and a horizontal pressure gradient determined by the inviscid model, and (3) an approach using the full Navier-Stokes equations with three turbulence models; i.e., an eddy viscosity model, a turbulence kinetic-energy model and a two-equation model with an additional transport equation for the turbulence length scale. A comparison of the performance of the different turbulence models is given, indicating that only the two-equation model adequately accounts for the convective character of turbulence. Turbulence flow property predictions obtained from the turbulence kinetic-energy model with prescribed length scale are only insignificantly better than those obtained from the eddy viscosity model. A parametric study includes the effects of the variation of the characteristics parameters of the assumed logarithmic approach velocity profile. For the case of the forward-facing step, it is shown that in the downstream flow region an increase of the surface roughness gives rise to higher turbulence levels in the shear layer originating from the step corner.

Bitte, J.↗

NASA NTRS2012

Estimating Model Error Using Observation Residuals

This presentation discusses an approach to estimate model error using observation residuals. Based on the sequential fixed-lag smoother; we introduce a diagnostic procedure to allow estimating model error over a dense observing system. Optimality considerations are examined in light of the sequential results. The procedure is re-interpreted in the language of variational assimilation, such as 4d-Var. Illustrations of the approach are given by studying both identical-twin and fraternal-twin experimental settings for a system governed by Lorenz-type dynamics. Preliminary results by looking at observation residual statistics for the ECMWF data assimilation system are also shown. The presentation will be part of a series of discussions on issues related to four-dimensional data assimilation under weak-constraint and methodologies to estimate model error.

Todling, Ricardo↗

DOE OSTI2023

Search for low mass dark matter in DarkSide-50: the bayesian network approach

Abstract We present a novel approach for the search of dark matter in the DarkSide-50 experiment, relying on Bayesian Networks. This method incorporates the detector response model into the likelihood function, explicitly maintaining the connection with the quantity of interest. No assumptions about the linearity of the problem or the shape of the probability distribution functions are required, and there is no need to morph signal and background spectra as a function of nuisance parameters. By expressing the problem in terms of Bayesian Networks, we have developed an inference algorithm based on a Markov Chain Monte Carlo to calculate the posterior probability. A clever description of the detector response model in terms of parametric matrices allows us to study the impact of systematic variations of any parameter on the final results. Our approach not only provides the desired information on the parameter of interest, but also potential constraints on the response model. Our results are consistent with recent published analyses and further refine the parameters of the detector response model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Sensitive detection of structural dynamics using a statistical framework for comparative crystallography

Chemical and conformational changes are crucial to protein function and its pharmacological control. X-ray crystallography can reveal these changes in atomic detail, but standard analysis methods, which refine separate datasets, often overlook differences that are subtle or arise in only a subset of molecules. Direct comparison of crystallographic datasets is, in principle, more powerful, but systematic errors (“scales”) often mask changes in the crystallographic observables (“structure factors”). Machine learning algorithms that jointly estimate scales and structure factors can address this limitation. Here, we augment this approach with multivariate, structured priors derived from crystallographic theory, implemented in the variational deep learning framework Careless. Doing so strongly improves the detection of protein dynamics, element-specific anomalous signals, and the binding of drug candidates, offering a robust approach to comparative crystallography and, potentially, to detection of protein dynamics by other structure determination methods.

Hekstra, Doeke R. [Harvard Univ., Cambridge, MA (U↗

DOE OSTI2020

Approaching scalable VQE of interacting bosons with NISQ devices [Slides]

Scaling up variational quantum eigensolver (VQE) algorithms to practical applications utilizing quantum advantage with noisy intermediate-scale quantum (NISQ) devices is challenging. The expansive cost-function evaluation and demanding optimization quickly exhaust the precious quantum resource available on NISQ devices. In this work, we discuss the appropriate VQE strategy suitable for multi-site interacting boson systems, for example, the Holstein model and the Rabi lattice model. We investigate the cost-function setup and the optimization tactics to utilize the limited quantum resource efficiently. Our strategy illustrates that the scalable VQE algorithms of interacting bosons have a promising future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Constraining Mornings and Evenings on Distant Worlds: A new Semianalytical Approach and Prospects with Transmission Spectroscopy

The technique of transmission spectroscopy—the variation of a planetary radius with wavelength due to opacity sources in the planet’s terminator region—has been one of the most successful in the characterization of exoplanet atmospheres to date, providing key insights into the composition and structure of these distant worlds. A common assumption made when using this technique, however, is that the variations are the same in the entire terminator region. In reality, the morning and evening terminators might have distinct temperature, pressure, and thus compositional profiles due to the inherent 3D nature of the planet, which would, in turn, give rise to different spectra on each side of it. Constraining those might be fundamental for our understanding of not only the weather patterns in these distant worlds but also the planetary formation signatures that might only be possible to extract once these features are well understood. Motivated by this physical picture, in this work, we perform a detailed study of the observational prospects of detecting this effect. We present an open-source semianalytical framework with which this information can be extracted directly from transit light curves and perform a detailed study of the prospects of detecting the effect with current missions, such as TESS, and upcoming ones, such as JWST. Our results show that these missions show great promise for the detection of this effect. Transmission spectroscopy studies with JWST, in particular, could provide spectra of each of the limbs, allowing us to convey 3D information previously accessible only via phase curves.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗