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At least 865 records · Page 48

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DOE OSTI2024

a priori uncertainty quantification of reacting turbulence closure models using Bayesian neural networks

While many physics-based closure model forms have been posited for the sub-filter scale (SFS) in large eddy simulation (LES), vast amounts of data available from direct numerical simulations (DNS) create opportunities to leverage data-driven modeling techniques. Albeit flexible, data-driven models still depend on the dataset and the functional form of the model chosen. Increased adoption of such models requires reliable uncertainty estimates both in the data-informed and out-of-distribution regimes. Here, in this work, we employ Bayesian neural networks (BNNs) to capture both epistemic and aleatoric uncertainties in a reacting flow model. In particular, we model the filtered progress variable scalar dissipation rate which plays a key role in the dynamics of turbulent premixed flames. We demonstrate that BNN models can provide unique insights about the structure of uncertainty of the data-driven closure models. We also propose a method for the incorporation of out-of-distribution information in a BNN, which can be used for out-of-distribution query detection. The efficacy of the model is demonstrated by a priori evaluation on a dataset consisting of a variety of flame conditions and fuels.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Band gap predictions of double perovskite oxides using machine learning

Abstract The compositional and structural variety inherent to oxide perovskites spawn wide-ranging applications. In perovskites, the band gap E g , a key material parameter for these applications, can be optimally controlled by varying the composition. Here, we implement a hierarchical screening process in which two cross-validated and predictive machine learning models for band gap classification and regression, trained using exhaustive datasets that span 68 elements of the periodic table, are applied sequentially. The classification model separates wide band gap materials, with E g ≥ 0.5 eV, from materials which have zero or relatively small band gaps, namely E g < 0.5 eV, and the second regression model quantitatively predicts the gap value of the wide band gap compounds. The study down-selects 13,589 cubic oxide perovskite compositions that are predicted to be experimentally formable, thermodynamically stable, and have a wide band gap. Of these, a subset of 310 compounds, which are predicted to be stable and formable with a confidence greater than 90%, are identified for further investigation. Our models are methodically analyzed via performance metrics and inter-dependence of model features to gain physical insight into the band gap prediction problem. Design maps to identify the variation of band gap with substitution of different elements are also presented.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Analysis of Building Model Forecasts using Autonomous HVAC Optimization System for Residential Neighborhood

Heating, ventilation, and air conditioning (HVAC) systems account for the highest share of home energy consumption in the United States. Optimized HVAC control can provide thermal improved comfort to the occupants, improve energy efficiency, reduce energy cost, and support grid services. In this paper, we discuss a multi-agent and cloud-based software framework that has been deployed in occupied residential neighborhood. This system enables automatic data collection, learning, optimization, and dispatches signals to neighborhood devices. HVAC optimization is based on model predictive control (MPC). Since the operational performance of MPC depends on model forecasting accuracy, it is crucial to evaluate the model continuously and modify or retrain it as necessary. In this research, we developed an automated workflow to evaluate the performance of temperature and power forecasts based on measured data in the real world. This will provide researchers with a deeper understanding of the model and how it can be improved.

Lebakula, Viswadeep↗

DOE OSTI2021

Multiscale Reduced Order Modeling and Parameter Estimation for Climate Sciences

Several problems in earth system modeling are dependent on highly multiscale phenomena, such as turbulence, where computational modeling is challenging and expensive. This issue is exacerbated in atmospheric and oceanic domains, due to inherent high-dimensionality of the problem. One approach to this problem has been reduced order modeling (ROM); which aims to represent the key physics of the phenomena as a low-dimensional system. AI methods have huge potential in building accurate, stable ROMs and parameter estimation for these ROMs, as it requires extracting nonlinearities and patterns from simulation and/or observational data. Developing physics-based AI approaches specialized for the complexities of multiscale data, along with strategies to account for uncertainties, will revolutionize rapid modeling, analysis and decision making for earth system problems of practical interest.

58 GEOSCIENCES↗

NASA NTRS1981

Large-scale wind tunnel tests of a sting-supported V/STOL fighter model at high angles of attack

A new sting model support has been developed for the NASA/Ames 40- by 80-Foot Wind Tunnel. This addition to the facility permits testing of relatively large models to large angles of attack or angles of yaw depending on model orientation. An initial test on the sting is described. This test used a 0.4-scale powered V/STOL model designed for testing at angles of attack to 90 deg and greater. A method for correcting wake blockage was developed and applied to the force and moment data. Samples of this data and results of surface-pressure measurements are presented.

Stoll, F.↗

NASA NTRS2019

Multi-Band Atmospheric Correction Algorithm for Ocean Color Retrievals

NASA's current Atmospheric Correction (AC) algorithm for ocean color utilizes two bands and their ratio in the Near Infrared (NIR) to estimate aerosol reflectance and aerosol type. The algorithm then extrapolates the spectral dependence of aerosol reflectance to the visible wavelengths based on modeled spectral dependence of the identified aerosol type. Future advanced ocean color sensors, such as the Ocean Color Instrument (OCI) that will be carried on the Plankton, Aerosol, Cloud, and ocean Ecosystem (PACE) satellite, will be capable of measuring the hyperspectral radiance from 340 to 890 nm at 5-nm spectral resolution and at 7 discrete Short-wave Infrared (SWIR) channels: 940, 1038,1250, 1378, 1615, 2130, and 2260 nm. To optimally employ this unprecedented instrument capability, we propose an improved AC algorithm that utilizes all atmospheric-window channels in the NIR to SWIR spectral range to reduce the uncertainty in the AC process. A theoretical uncertainty analysis of this, namely Multi-Band AC (MBAC), indicates that the algorithm can reduce the uncertainty in remote sensing reflectance (Rrs) retrievals of the ocean caused by sensor random noise. Furthermore, in optically complex waters, where the NIR signal is affected by contributions from highly-reflective turbid waters, the MBAC algorithm can be adaptively weighted to the strongly-absorbing SWIR channels to enable improved ocean color retrievals in coastal waters. We provide here a description of the algorithm and demonstrate the improved performance in ocean color retrievals, relative to the current NASA standard AC algorithm, through comparison with field measurements and assessment of propagated uncertainties in applying the MBAC algorithm to MODIS and simulated PACE OCI data.

PACE↗

NASA NTRS1991

The flow of plasma in the solar terrestrial environment

The overall goal of our NASA Theory Program is to study the coupling, time delays, and feedback mechanisms between the various regions of the solar-terrestrial system in a self-consistent, quantitative, manner. To accomplish this goal, it will eventually be necessary to have time-dependent macroscopic models of the different regions of the solar-terrestrial system and we are continually working toward this goal. However, our immediate emphasis is on the near-earth plasma environment, including the ionosphere, the plasmasphere, and the polar wind. In this area, we have developed unique global models that allow us to study the coupling between the different regions. These results are highlighted. Another important aspect of our NASA Theory Program concerns the effect that localized structure has on the macroscopic flow in the ionosphere, plasmasphere, thermosphere and polar wind. The localized structure can be created by structured magnetospheric inputs (i.e., structured plasma convection, particle precipitation or Birkeland current patterns) or time variations in these inputs due to storms and substorms. Also, some of the plasma flows that we predict with our macroscopic models may be unstable. Another one of our goals is to examine the stability of our predicted flows. Because time-dependent three-dimensional numerical models of the solar-terrestrial environment generally require extensive computer resources, they are usually based on relatively simple mathematical formulations (i.e., simple MHD or hydrodynamic formulations). Therefore, another long-range goal of our NASA Theory Program is to study the conditions under which various mathematical formulations can be applied to specific solar-terrestrial regions. This may involve a detailed comparison of kinetic, semikinetic, and hydrodynamic predictions for a given polar wind scenario or it may involve the comparison of a small-scale particle-in-cell (PIC) simulation of a plasma expansion event with a similar macroscopic expansion event. The different mathematical formulations have different strengths and weaknesses and a careful comparison of model predictions for similar geophysical situations will provide insight into when the various models can be used with confidence.

Schunk, Robert W.↗

NASA NTRS2003

New Total Ozone Algorithm for Application to the Total Ozone Mapping Spectrometer

The Total Ozone Mapping Spectrometer (TOMS) series comprises four instruments providing a total of 25 years of daily global stratospheric ozone data over the sunlit portion of the Earth. A new retrieval algorithm has been developed for TOMS, designated Version 8. The algorithm is based on differential absorption across a pair of wavelength channels chosen close together to minimize the impact of wavelength dependent forward modeling errors. Version 8 enhancements include correction for the presence of tropospheric aerosols and sun glint from water surfaces, a better treatment of variability due to tropospheric ozone and temperature dependence, and an improved forward model, particularly in regions of persistent snow and ice. Among other things, the Version 8 enhancements have reduced latitudinal dependence seen previously in TOMS - Dobson comparisons, predominantly in the Southern Hemisphere's summer, when the tropospheric ozone, temperature, and snow/ice corrections are additive. The basic components of the algorithm and its impact on derived total ozone will be discussed.

Wellemeyer, C.↗

NASA NTRS1990

The flow of plasma in the solar terrestrial environment

The overall goal of our NASA Theory Program was to study the coupling, time delays, and feedback mechanisms between the various regions of the solar-terrestrial system in a self-consistent, quantitative manner. To accomplish this goal, it will eventually be necessary to have time-dependent macroscopic models of the different regions of the solar-terrestrial system and we are continually working toward this goal. However, with the funding from this NASA program, we concentrated on the near-earth plasma environment, including the ionosphere, the plasmasphere, and the polar wind. In this area, we developed unique global models that allowed us to study the coupling between the different regions. These results are highlighted in the next section. Another important aspect of our NASA Theory Program concerned the effect that localized 'structure' had on the macroscopic flow in the ionosphere, plasmasphere, thermosphere, and polar wind. The localized structure can be created by structured magnetospheric inputs (i.e., structured plasma convection, particle precipitation or Birkland current patterns) or time variations in these input due to storms and substorms. Also, some of the plasma flows that we predicted with our macroscopic models could be unstable, and another one of our goals was to examine the stability of our predicted flows. Because time-dependent, three-dimensional numerical models of the solar-terrestrial environment generally require extensive computer resources, they are usually based on relatively simple mathematical formulations (i.e., simple MHD or hydrodynamic formulations). Therefore, another goal of our NASA Theory Program was to study the conditions under which various mathematical formulations can be applied to specific solar-terrestrial regions. This could involve a detailed comparison of kinetic, semi-kinetic, and hydrodynamic predictions for a given polar wind scenario or it could involve the comparison of a small-scale particle-in-cell (PIC) simulation of a plasma expansion event with a similar macroscopic expansion event. The different mathematical formulations have different strengths and weaknesses and a careful comparison of model predictions for similar geophysical situations provides insight into when the various models can be used with confidence.

Schunk, Robert W.↗

NASA NTRS1992

The flow of plasma in the solar terrestrial environment

The overall goal of our NASA Theory Program is to study the coupling, time delays, and feedback mechanisms between the various regions of the solar-terrestrial system in a self-consistent, quantitative manner. To accomplish this goal, it will eventually be necessary to have time-dependent macroscopic models of the different regions of the solar-terrestrial system and we are continually working toward this goal. However, our immediate emphasis is on the near-earth plasma environment, including the ionosphere, the plasmasphere, and the polar wind. In this area, we have developed unique global models that allow us to study the coupling between the different regions. Another important aspect of our NASA Theory Program concerns the effect that localized structure has on the macroscopic flow in the ionosphere, plasmasphere, thermosphere, and polar wind. The localized structure can be created by structured magnetospheric inputs (i.e., structured plasma convection, particle precipitation or Birkeland current patterns) or time variations in these inputs due to storms and substorms. Also, some of the plasma flows that we predict with our macroscopic models may be unstable, and another one of our goals is to examine the stability of our predicted flows. Because time-dependent, three-dimensional numerical models of the solar-terrestrial environment generally require extensive computer resources, they are usually based on relatively simple mathematical formulations (i.e., simple MHD or hydrodynamic formulation). Therefore, another long-range goal of our NASA Theory Program is to study the conditions under which various mathematical formulations can be applied to specific solar-terrestrial regions. This may involve a detailed comparison of kinetic, semikinetic, and hydrodynamic predictions for a given polar wind scenario or it may involve the comparison of a small-scale particle-in-cell (PIC) simulation of a plasma expansion event with a similar macroscopic expansion event. The different mathematical formulations have different strengths and weaknesses and a careful comparison of model predictions for similar geophysical situations will provide insight into when the various models can be used with confidence.

Schunk, R. W.↗

DOE OSTI2026

Quantitative SANS and multi-model analysis of spacer-dependent micellization of urea-based gemini surfactants

The micellization behavior of urea-based cationic gemini surfactants was investigated using small-angle neutron scattering (SANS) with multi-model form factor analysis. A homologous series of surfactants with urea group included in the hydrophobic tail and polymethylene spacers consisting of two to ten methylene units was analyzed using three form factor models: a core–shell ellipsoid and two variants of homogeneous ellipsoids. The results from all models show a consistent trend of the micelle structures, confirming that the spacer length critically influences micellar geometry, aggregation number, and hydration. The surfactant with four CH 2 groups in the spacer formed the largest micelles with the highest aggregation number, while longer spacers led to progressively smaller, more compact aggregates. The shell hydration—quantified as the volume fraction of heavy water within the hydrophilic region—decreased systematically with increasing spacer length due to enhanced hydrophobicity of the headgroup-spacer region. Intermicellar interactions, modeled as screened Coulomb interaction using the rescaled mean spherical approximation (RMSA), revealed the strongest electrostatic repulsion for the case of four methylene groups in the spacer, corresponding to the highest micellar charge and largest interparticle spacing. The observed spacer-dependent trends were robust across all modeling approaches, demonstrating that the spacer length serves as a key structural determinant of self-assembly in this type of urea-based gemini systems. These findings provide insight into the design of gemini surfactants with tailored aggregation behavior for applications in drug delivery, nanostructure templating, and solubilization technologies.

Core–shell ellipsoid model↗

DOE OSTI2023

Thermodynamic and electron transport properties of Ca 3 Ru 2 O 7 from first-principles phonon calculations and Boltzmann transport theory

Here, this work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate electron relaxation time and its temperature dependence. The model is applied to Ca 3 Ru 2 O 7 with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Modeling gas migration through clay-based buffer material using coupled multiphase fluid flow and geomechanics with stress-dependent gas permeability

A model for gas migration through clay-based buffer material is developed for modeling gas generation and migration associated with deep geologic nuclear waste disposal. The model is based on a multiphase fluid flow and geomechanics simulator that is adapted to consider enhanced gas flow when gas pressure is high enough to approach the confining stress magnitude. A key feature in the model is a direct coupling between gas permeability and stress, through a non-linear stress-dependent permeability function. The model was first tested and calibrated by modelling two different laboratory gas migration tests on Wyoming (MX-80) bentonite samples. The calibrated model was then applied to model gas migration through a bentonite buffer of a large-scale gas injection test (Lasgit) conducted at the Äspö Hard Rock Laboratory in Sweden. Observed preferential gas migration along interfaces (between compacted blocks and along the canister surface) required explicit representation of such interfaces in the model. The model with the stress-dependent gas permeability accurately captured observed experimental responses in terms of gas breakthrough time, peak gas pressure, and cumulative gas flow rates. The calibrated model was finally applied to simulate migration of hydrogen gas generated within a breached nuclear waste canister over 10,000 years, involving migration of much larger gas volumes. For the considered gas generation rate and host rock properties, the generated gas could migrate through the bentonite buffer and released into the surrounding host rock at a maximum gas pressure somewhat higher than the initial total stress, though a significant amount of hydrogen remained within the buffer. This modelling sets the stage for further detailed analysis of the impact of hydrogen gas generation on the long-term performance of nuclear waste repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Thermal-Mechanical Elastic-Plastic and Ductile Failure Model Calibrations for 6061-T651 Aluminum Alloy from Plate

Numerical simulations of metallic structures undergoing rapid loading into the plastic range require material models that accurately represent the response. In general, the material response can be seen as having four interrelated parts: the baseline response under slow loading, the effect of strain rate, the conversion of plastic work into heat and the effect of temperature. In essence, the material behaves in a thermal-mechanical manner if the loading is fast enough so when heat is generated by plastic deformation it raises the temperature and therefore influences the mechanical response. In these cases, appropriate models that can capture the aspects listed above are necessary. The matters of interest here are the elastic-plastic response and ductile failure behavior of 6061-T651 aluminum alloy under the conditions described above. The work was accomplished by first designing and conducting a material test program to provide data for the calibration of a modular $J_2$ plasticity model with isotropic hardening as well as a ductile failure model. Both included modules that accounted for temperature and strain rate dependence. The models were coupled with an adiabatic heating module to calculate the temperature rise due to the conversion of plastic work to heat. The test program included uniaxial tension tests conducted at room temperature, 150 and 300 C and at strain rates between 10 –4 and 10 3 1/s as well as four geometries of notched tension specimens and two tests on specimens with shear-dominated deformations. The test data collected allowed the calibration of both the plasticity and the ductile failure models. Most test specimens were extracted from a single piece of plate to maintain consistency. Notched tension tests came from a possibly different plate, but from the same lot. When using the model in structural finite element calculations, element formulations and sizes different from those used to model the test specimens in the calibration are likely to be used. A brief investigation demonstrated that the failure model can be particularly sensitive to the element selection and provided an initial guide to compensate in a specific example.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Temporal characteristics of the Jovian atmosphere

Drift scans along the central meridian of Jupiter have been obtained at wavelengths of 7.9, 17.8, and 19.7 microns. These observations indicate a significant north-south temperature asymmetry within the Jovian stratosphere but not within its troposphere, results which agree with the recent Voyager 1 observations. Employing a time-dependent stratospheric model, it is found that the observed north-south asymmetry is consistent with seasonal stratospheric variability. In the model, the primary cause for this variability is the time-dependent absorption of sunlight by aerosols.

Caldwell, J.↗

NASA NTRS1987

Core plasma in the magnetosphere

The paper presents a review of new findings related to core plasma (which includes ions and electrons with energies less than 50 eV) identified in studies of magnetosphere during 1983-1986. These findings include the cleft ion fountain; the plasmaspheric heavy ion torus; core molecular ions; high core-plasma densities in the plasma-sheet boundary layer; intense transverse heating of core plasmas in the equatorial regions; the supersonic polar wind (H/+/ and He/+/); toroidal or ring heavy-ion distribution functions in the auroral region; conic-to-field-aligned ion signatures of inverted-V auroral events; and the large-scale electron density structure of the magnetosphere. The progress made on modeling core plasma includes simulation of thermal helium heating at the equator; kinetic models of the plasma transport from localized ionospheric regions; time-dependent hydrodynamic models of the polar wind and plasmasphere-ionosphere coupling; and kinetic models of plasmasphere refilling.

Horwitz, J. L.↗

NASA NTRS1988

A model study of how electric field structures affect the polar cap F region

The ionospheric polar F region's response to a series of electric field structures is studied theoretically, modeling individual electric field structures as elongated two-cell Volland patterns. A semiempirical model of a single electric field structure is developed, and specific structure polar cap electric field models are described. The results of using these models as an input to the Utah State University time-dependent ionospheric model (TDIM) are presented. The implications of the results for present-day 'smooth' input simulations are considered.

Sojka, J. J.↗

NASA NTRS2008

Hybrid LES/RANS Simulation of Transverse Sonic Injection into a Mach 2 Flow

A computational study of transverse sonic injection of air and helium into a Mach 1.98 cross-flow is presented. A hybrid large-eddy simulation / Reynolds-averaged Navier-Stokes (LES/RANS) turbulence model is used, with the two-equation Menter baseline (Menter-BSL) closure for the RANS part of the flow and a Smagorinsky-type model for the LES part of the flow. A time-dependent blending function, dependent on modeled turbulence variables, is used to shift the closure from RANS to LES. Turbulent structures are initiated and sustained through the use of a recycling / rescaling technique. Two higher-order discretizations, the Piecewise Parabolic Method (PPM) of Colella and Woodward, and the SONIC-A ENO scheme of Suresh and Huyhn are used in the study. The results using the hybrid model show reasonably good agreement with time-averaged Mie scattering data and with experimental surface pressure distributions, even though the penetration of the jet into the cross-flow is slightly over-predicted. The LES/RANS results are used to examine the validity of commonly-used assumptions of constant Schmidt and Prandtl numbers in the intense mixing zone downstream of the injection location.

Boles, John A.↗