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DOE OSTI2025

Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior

Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.

58 GEOSCIENCES↗

NASA NTRS2011

Impact of Mergers on USA Parameter Estimation for Nonspinning Black Hole Binaries

We investigate the precision with which the parameters describing the characteristics and location of nonspinning black hole binaries can be measured with the Laser Interferometer Space Antenna (LISA). By using complete waveforms including the inspiral, merger and ringdown portions of the signals, we find that LISA will have far greater precision than previous estimates for nonspinning mergers that ignored the merger and ringdown. Our analysis covers nonspinning waveforms with moderate mass ratios, q > or = 1/10, and total masses 10(exp 5) < M/M_{Sun} < 10(exp 7). We compare the parameter uncertainties using the Fisher matrix formalism, and establish the significance of mass asymmetry and higher-order content to the predicted parameter uncertainties resulting from inclusion of the merger. In real-time observations, the later parts of the signal lead to significant improvements in sky-position precision in the last hours and even the final minutes of observation. For comparable mass systems with total mass M/M_{Sun} = approx. 10(exp 6), we find that the increased precision resulting from including the merger is comparable to the increase in signal-to-noise ratio. For the most precise systems under investigation, half can be localized to within O(10 arcmin), and 18% can be localized to within O(1 arcmin).

McWilliams, Sean T.↗

NASA NTRS1979

The growth of aspherical structure in the universe - Is the Local Supercluster an unusual system

The growth and subsequent collapse of homogeneous ellipsoidal perturbations in a uniform expanding background is considered as a simple model for the formation of large-scale aspherical structures in the observed universe. Numerical calculations of the evolution of such perturbations turn out to be well described by an approximate analytic solution of the equations of motion, and simple relationships are found between the initial shape of a perturbation and its shape and kinematic properties at the time of collapse. Perturbations do not change their shape significantly until they reach a density contrast of order unity. As a result, structures with the kinematic properties of the Local Supercluster should form much more commonly in a low-density universe than in a flat universe. The homogeneity of the local Hubble flow, the motion of the Milky Way with respect to the microwave background, and the flattening of the Local Supercluster can be successfully accounted for by these models, provided that the initial perturbation is sufficiently flattened. Viable models are obtained only if the ratio of the lengths of the two smaller axes of the initial perturbation is at least 3:1 in an Einstein-de Sitter universe or at least 1.8:1 in a universe for which the density parameter (Omega) is of order 0.1, when the protocluster pancakes.

White, S. D. M.↗

NASA NTRS1983

Error analysis for a reduced-order discrete adaptive observer

The Kreisselmeier discrete adaptive observer is analyzed for the case in which the observer order is less than that of the plant. The state and parameter estimates from the observer are compared to the states and parameters for an arbitrary reduced-order model (ROM) of the plant, where the observer and ROM are of equal dimension. Conditions sufficient for ultimate boundedness of the observation errors are given, and expressions for the error bounds are derived.

Lilly, J. H.↗

NASA NTRS1993

Space transportation vehicle design evaluation using saturated designs

An important objective in the preliminary design and evaluation of space transportation vehicles is to find the best values of design variables that optimize the performance characteristic (e.g. dry weight). For a given configuration, the vehicle performance can be determined by the use of complex sizing and performance evaluation computer programs. These complex computer programs utilize iterative algorithms and they are generally too expensive and/or difficult to use directly in multidisciplinary design optimization. An alternative is to use response surface methodology (RSM) and obtain quadratic polynomial approximations to the functional relationships between performance characteristics and design variables. In RSM, these approximation models are then used to determine optimum design parameter values and for rapid sensitivity studies. Constructing a second-order model requires that 'n' design parameters be studied at least at 3 levels (values) so that the coefficients in the model can be estimated. There, 3(n) factorial experiments (point designs or observations) may be necessary. For small values of 'n' such as two or three, this design works well. However, when a large number of design parameters are under study, the number of design points required for a full-factorial design may become excessive. Fortunately, these quadratic polynomial approximations can be obtained by selecting an efficient design matrix using central composite designs (CCD) from design of experiments theory. Each unique point design from the CCD matrix is then conducted using computerized analysis tools (e.g. POST, CONSIZ, etc.). In the next step, least squares regression analysis is used to calculate the quadratic polynomial coefficients from the data. However, in some multidisciplinary applications involving a large number of design variables and several disciplines, the computerized performance synthesis programs may get too time consuming and expensive to run even with the use of efficient central composite designs. In such cases, it may be preferable to keep the number of design points to an absolute minimum and trade some model accuracy with cost. For this purpose, another class of experimental designs, called saturated D-optimal designs may be utilized for generating a matrix of vehicle designs. A design is called saturated when the number of design points is exactly equal to the number of terms in the model to be fitted. As a result, saturated designs require the absolute minimum number of design points ((n+1)(n+2)/s) to estimate the quadratic polynomial model coefficients. Saturated designs can be generated using the D-optimality criterion. A good saturated design should give rise to least squares estimates with minimum generalized variance.

Unal, Resit↗

NASA NTRS2022

Quantifying Errors in 3D CME Parameters Derived from Synthetic Data Using White-Light Reconstruction Techniques

Current efforts in space weather forecasting of CMEs have been focused on predicting their arrival time and magnetic structure. To make these predictions, methods have been developed to derive the true CME speed, size, position, and mass, among others. Difficulties in determining the input parameters for CME forecasting models arise from the lack of direct measurements of the coronal magnetic fields and uncertainties in estimating the CME 3D geometric and kinematic parameters after eruption. White-light coronagraph images are usually employed by a variety of CME reconstruction techniques that assume more or less complex geometries. This is the first study from our International Space Science Institute (ISSI) team “Understanding Our Capabilities in Observing and Modeling Coronal Mass Ejections”, in which we explore how subjectivity affects the 3D CME parameters that are obtained from the Graduated Cylindrical Shell (GCS) reconstruction technique, which is widely used in CME research. To be able to quantify such uncertainties, the “true” values that are being fitted should be known, which are impossible to derive from observational data. We have designed two different synthetic scenarios where the “true” geometric parameters are known in order to quantify such uncertainties for the first time. We explore this by using two sets of synthetic data: 1) Using the ray-tracing option from the GCS model software itself, and 2) Using 3D magnetohydrodynamic (MHD) simulation data from the Magnetohydrodynamic Algorithm outside a Sphere code. Our experiment includes different viewing configurations using single and multiple viewpoints. CME reconstructions using a single viewpoint had the largest errors and error ranges overall for both synthetic GCS and simulated MHD white-light data. As the number of viewpoints increased from one to two, the errors decreased by approximately 4° in latitude, 22° in longitude, 14° in tilt, and 10° in half-angle. Our results quantitatively show the critical need for at least two viewpoints to be able to reduce the uncertainty in deriving CME parameters. We did not find a significant decrease in errors when going from two to three viewpoints for our specific hypothetical three spacecraft scenario using synthetic GCS white-light data. As we expected, considering all configurations and numbers of viewpoints, the mean absolute errors in the measured CME parameters are generally significantly higher in the case of the simulated MHD white-light data compared to those from the synthetic white-light images generated by the GCS model. We found the following CME parameter error bars as a starting point for quantifying the minimum error in CME parameters from white-light reconstructions: Δθ (latitude)=6° +2° -3° , Δϕ (longitude)=11° +18° -6° , Δγ (tilt)=25° +8° -7° , Δx (half-angle)=10° +12° -6° , Δh (height)=0.6 +1.2 -0.4 R ⨀ , and Δκ (ratio)=0.1 +0.03 -0.02 .

Coronal mass ejections↗

NASA NTRS2022

Quantifying Errors in 3D CME Parameters Derived From Synthetic Data Using White-Light Reconstruction Techniques

Coronal mass ejections↗

DOE OSTI2024

Symmetry-Based Structured Matrices for Efficient Approximately Equivariant Networks

There has been much recent interest in designing symmetry-aware neural networks (NNs) exhibiting relaxed equivariance. Such NNs aim to interpolate between being exactly equivariant and being fully flexible, affording consistent performance benefits. In a separate line of work, certain structured parameter matrices -- those with displacement structure, characterized by low displacement rank (LDR) -- have been used to design small-footprint NNs. Displacement structure enables fast function and gradient evaluation, but permits accurate approximations via compression primarily to classical convolutional neural networks (CNNs). In this work, we propose a general framework -- based on a novel construction of symmetry-based structured matrices -- to build approximately equivariant NNs with significantly reduced parameter counts. Our framework integrates the two aforementioned lines of work via the use of so-called Group Matrices (GMs), a forgotten precursor to the modern notion of regular representations of finite groups. GMs allow the design of structured matrices -- resembling LDR matrices -- which generalize the linear operations of a classical CNN from cyclic groups to general finite groups and their homogeneous spaces. We show that GMs can be employed to extend all the elementary operations of CNNs to general discrete groups. Further, the theory of structured matrices based on GMs provides a generalization of LDR theory focussed on matrices with cyclic structure, providing a tool for implementing approximate equivariance for discrete groups. We test GM-based architectures on a variety of tasks in the presence of relaxed symmetry. We report that our framework consistently performs competitively compared to approximately equivariant NNs, and other structured matrix-based compression frameworks, sometimes with a one or two orders of magnitude lower parameter count.

Samudre, Ashwin↗

NASA NTRS1993

AXAF-I ghost ray study: On orbit case

The problem of baffles for control of singly reflected (and nonreflected) ghost rays is considered. The theory of baffle design for Wolter Type I grazing incidence optics is reviewed, and a set of sample baffle parameters is obtained subject to the assumptions of nominal mirror figures and perfect manufacture and alignment of baffles. It is found that baffles forward of the optics (in the thermal precollimator) and between the mirror elements (at the CAP) are sufficient to allow the simultaneous ghost image and vignetting requirements to be satisfied for HRMA shells P1H1, P3H3, and P4H4. However, these baffles are not sufficient for the innermost shell P6H6; at best the requirements are slightly violated and there is no margin for tolerances. The addition of a baffle interior to the P6 space at an axial station about one third of the way forward from the aft end of the paraboloid will allow the ghost ray and vignetting requirements to be met. The minimum ghost ray angles and the vignetting angles are sensitive functions of the baffle positions and radii; tolerances of considerably better than 1 mm will be required. The sensitivities are coupled and correlated; further investigations should be undertaken in order to obtain baffle parameters which, combined with likely achievable tolerances, will minimize the risk of the vignetting/ghost ray requirements not being met. The lightweight carbon-epoxy composite used for thermal baffles has insufficient X-ray opacity to be a suitable material for construction of the controlling X-ray baffles; further study is needed to determine an appropriate material and to investigate its thermal and mechanical implications.

Gaetz, T. J.↗

DOE OSTI2021

Identification of Life Models for Li-Ion Batteries Using Penalized Regression and Bilevel Optimization

Reduced-order physics-based life models are extremely useful for rapidly predicting battery state-of-health and for simulating battery lifetime in arbitrary aging conditions. However, identification of well-parameterized models is difficult. This is because, for maximum usefulness in predicting lifetime under a variety of conditions, aging test data exhibits many degradation mechanisms, which all need to be accurately modeled. However, because aging tests are time-consuming and expensive, especially for large-format batteries, a minimum of tests are conducted while probing many stress factors. Building a well-parameterized model is then very challenging: an under-parameterized model will neglect critical degradation modes, and an over-parameterized model will extrapolate poorly to new testing conditions. To complicate this matter, the functional form of the model for any individual degradation rate can be very difficult to identify. In this work, the statistical tools of penalized regression and bilevel optimization are used to help identify both the functional forms of and optimize the parameters of reduced-order life models, accelerating identification of robust models. Model robustness is demonstrated through traditional statistics methods of cross-validation and sensitivity analysis, uncertainty quantification through bootstrap resampling and Monte-Carlo simulation, and simulation of real-world use cases.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Computational and Experimental Mechanistic Insights into the Ethanol-to-Butanol Upgrading Reaction over MgO

The mechanism of ethanol upgrading to higher products is still under debate, especially regarding intermediate species and hydrogenation and dehydrogenation steps. In this work, we conducted a combined theoretical and experimental approach to contribute to this discussion. For such, detailed electronic structure density functional theory calculations (aiming at probing density of states, infrared spectra, geometric parameters, charge densities, and reaction energetics) and diffuse reflectance infrared Fourier transform spectroscopy experiments were carried out revealing the relevance of an appropriate combination of reactive surface sites to support the formation of several intermediates that are formed in the C-C coupling over MgO. The roles of Mg and O sites were also studied under an electronic perspective and different geometrical arrangements. We found that a kink configuration was the most adequate for ethanol to 1-butanol upgrading. Our calculations also gave us arguments to propose distinct reaction routes, whose mutual predominance would depend upon reaction temperature. At temperatures up to 573 K, the so-called β-route, which goes through scission of a Cβ-H bond and formation of an oxametallacycle-like intermediate, would dominate the coupling, whereas at higher temperatures, up to 673 K, a more usual Guerbet mechanism, via an aldol coupling step and then consecutive hydrogenations, would be expected. Here, the theoretical conclusions were followed by a careful experimental strategy using sequential experimental planning techniques in order to estimate accurate parameters with the lowest possible experimental load. Information from these different sources were coupled to develop a mathematical model for the rate of the ethanol upgrading reaction, using a Langmuir-Hinshelwood-Hougen-Watson approach. The developed and statistically validated model adequately described the experimental data at 673 K and 1.1 bar total pressure for ethanol partial pressures in the range from 0 to 20 kPa.

09 BIOMASS FUELS↗

DOE OSTI2022

Thermoelastic properties of zircon: Implications for geothermobarometry

Abstract A thermal-pressure equation of state has been determined for zircon (ZrSiO4) that characterizes its thermoelastic behavior at metamorphic conditions. New pressure-volume (P-V) data from a “Mud Tank” zircon have been collected from 1 bar to 8.47(1) GPa using X-ray diffraction, and elastic moduli were measured from room temperature up to 1172 K by resonance ultrasound spectroscopy. These data were fitted simultaneously with temperature-volume (T-V) data from the literature in EosFit7c using a new scaling technique. The parameters of a third-order Birch-Murnaghan EoS with a Mie-Grüneisen-Debye model for thermal pressure have compressional EoS parameters K0T = 224.5(1.2) GPa, K0T' = 4.90(31) with a fixed initial molar volume V0 = 39.26 cm3/mol and thermal parameters γ0 = 0.868(15), q = 2.37(80), and ΘD = 848(38) K. EoS parameters that describe the variation of unit-cell parameters with pressure and temperature were determined using an isothermal-type EoS. This new EoS confirms that zircons are stiffer than garnets and exhibit a much lower thermal expansion. This results in steep isomekes between zircon and garnets, which makes zircon trapped as inclusions in garnets at metamorphic conditions a good piezothermometer.

Geochemistry & Geophysics↗

DOE OSTI2024

Optimization-Based Model Reduction Scheme for Renewable Energy Power Plants Using Standardized Testing Scenarios

This paper presents an optimization-based model reduction scheme for renewable energy (RE) power plants consisting of inverter-based resources (IBRs) operating in grid-following (GFL) or grid-forming (GFM) modes. More importantly, the datasets feeding the optimization-based model reduction scheme are generated and re-used through the standardized grid-interactive testing scenarios. Particularly, the proposed scheme makes use of the power plant point of common coupling (PCC) measurements of various quantities specified by standardized tests (e.g., voltage and frequency ride through) as per IEEE 2800, to estimate the parameters of the reduced-order model such that its dynamic performance aligns with the original detailed power plant model. The proposed model reduction approach does not require the parameters of individual IBRs and using standardized test data as input to the formulated optimization problem simplifies the reduced-order modelling scheme. Extensive case studies following standardized test scenarios verified the remarkable accuracy of the proposed approach.

Yallamilli, Ram S. [Purdue University]↗

DOE OSTI2025

A semi-analytic estimate for the effective sound speed counterterm in the EFTofLSS

The Effective Field Theory of Large Scale Structure (EFTofLSS) has found tremendous success as a perturbative framework for the evolution of large scale structure, and it is now routinely used to compare theoretical predictions against cosmological observations. The model for the total matter field includes one nuisance parameter at 1-loop order, the effective sound speed, which can be extracted by matching the EFT to full N-body simulations. In this work we first leverage the Layzer-Irvine cosmic energy equation to show that the equation of state can be exactly computed with knowledge of the fully nonlinear power spectrum. When augmented with separate universe methods, we show one can estimate the effective sound speed. This estimate is in good agreement with simulation results, with errors at the few tens of percent level. Here, we apply our method to investigate the cosmology dependence of the effective sound speed and to shed light on what cosmic structures shape its value.

Cosmological perturbation theory in GR and beyond↗

DOE OSTI2022

Modulating the dynamics of Brønsted acid sites on PtWOx inverse catalyst

Here metal-metal oxide (M-MO) inverse catalysts are broadly applied. Brønsted acid sites on the oxide overlayers are often hypothesized to drive selective C-O bond activation. However, the Brønsted acid site nature and dynamics under working conditions remain poorly understood due to multiple materials functionalities. Here, we investigate the formation and the dynamics of Brønsted acid and redox sites on PtWO x /C under working conditions. DFT-based thermodynamic calculations and microkinetic modeling reveal a complex interplay between Brønsted acid and redox sites and potentially fast catalyst dynamics at comparable time scales to the chemistry. Combining in situ characterization and probe chemistry, we demonstrate that the density of Brønsted acid sites on the PtWO x /C inverse catalyst could be modulated by up to two orders of magnitude by altering the reaction parameters and by the chemistry itself. We elicit an order of magnitude increase in the acid-catalyzed dehydration average reaction rate by periodic hydrogen pulsing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Analysis of flight test transition and turbulent heating data. Part 1: Boundary layer transition results

The objective of the study was to provide a detailed post flight evaluation of ballistic vehicle flight test boundary layer transition data. A total of fifty-five vehicles were selected for analysis. These vehicles were chosen from a data sampling of roughly two hundred flights and the criteria for vehicle selection is delineated herein. The results of the analysis indicate that frustum transition of re-entry vehicles appears to be nose tip dominated. Frustum related parameters and materials apparently have a second order effect on transition. This implies that local viscous parameters on the frustum should not correlate flight test transition data, and in fact they do not. Specific parameters relative to the nose tip have been identified as the apparent dominant factors that characterize the transition phenomena and a correlation of flight test data is presented.

Martellucci, A.↗

NASA NTRS1999

Meteoric Magnesium Ions in the Martian Atmosphere

From a thorough modeling of the altitude profile of meteoritic ionization in the Martian atmosphere we deduce that a persistent layer of magnesium ions should exist around an altitude of 70 km. Based on current estimates of the meteoroid mass flux density, a peak ion density of about 10(exp 4) ions/cm is predicted. Allowing for the uncertainties in all of the model parameters, this value is probably within an order of magnitude of the correct density. Of these parameters, the peak density is most sensitive to the meteoroid mass flux density which directly determines the ablated line density into a source function for Mg. Unlike the terrestrial case, where the metallic ion production is dominated by charge-exchange of the deposited neutral Mg with the ambient ions, Mg+ in the Martian atmosphere is produced predominantly by photoionization. The low ultraviolet absorption of the Martian atmosphere makes Mars an excellent laboratory in which to study meteoric ablation. Resonance lines not seen in the spectra of terrestrial meteors may be visible to a surface observatory in the Martian highlands.

Pesnell, William Dean↗

DOE OSTI2020

Asynchronous Richardson iterations: theory and practice

We consider asynchronous versions of the first- and second-order Richardson methods for solving linear systems of equations. These methods depend on parameters whose values are chosen a priori. We explore the parameter values that can be proven to give convergence of the asynchronous methods. This is the first such analysis for asynchronous second-order methods. We find that for the first-order method, the optimal parameter value for the synchronous case also gives an asynchronously convergent method. For the second-order method, the parameter ranges for which we can prove asynchronous convergence do not contain the optimal parameter values for the synchronous iteration. In practice, however, the asynchronous second-order iterations may still converge using the optimal parameter values, or parameter values close to the optimal ones, despite this result. We explore this behavior with a multithreaded parallel implementation of the asynchronous methods.

97 MATHEMATICS AND COMPUTING↗