SEARCH · Engineering Papers

Results for “Model calibration”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Low Mach number fluctuating hydrodynamics model for ionic liquids

We present a new mesoscale model for ionic liquids based on a low Mach number fluctuating hydrodynamics formulation for multicomponent charged species. The low Mach number approach eliminates sound waves from the fully compressible equations leading to a computationally efficient incompressible formulation. The model uses a Gibbs free energy functional that includes enthalpy of mixing, interfacial energy, and electrostatic contributions. These lead to a new fourth-order term in the mass equations and a reversible stress in the momentum equations. We calibrate our model using parameters for [DMPI+][F6P-], an extensively-studied room temperature ionic liquid (RTIL), and numerically demonstrate the formation of mesoscopic structuring at equilibrium in two and three dimensions. In simulations with electrode boundaries the measured double layer capacitance decreases with voltage, in agreement with theoretical predictions and experimental measurements for RTILs. Finally, we present a shear electroosmosis example to demonstrate that the methodology can be used to model electrokinetic flows.

42 ENGINEERING↗

DOE OSTI2023

Physics-Based Model to Represent Membrane-Electrode Assemblies of Solid-Oxide Fuel Cells Based on Gadolinium-Doped Ceria

This paper reports a physics-based model that predicts membrane-electrode assembly (MEA) performance of solid-oxide fuel cells (SOFCs) with Ce 0.9 Gd 0.1 O 2− δ (GDC10) electrolyte membranes. The paper derives self-consistent thermodynamic and transport properties for GDC1o mobile charged defects (oxide vacancies and reduced-ceria small polarons) by fitting published measurements of oxygen non-stoichiometry and conductivity over ranges of temperature and O 2 partial pressures. The button-cell model is applied to evaluate how mixed ionic-electronic conductivity influences the performance of an SOFC MEA with a GDC10 electrolyte sandwiched between a porous, composite Ni-GDC10 anode and a porous, composite cathode of Sm 0.5 Sr 0.5 CoO 3− δ (i.e., SSC) and GDC10. SSC properties are also derived by fitting published conductivity and oxygen non-stoichiometry measurements. Mixed conductivity of GDC10 and competing charge transfer reactions at both electrodes reduce open circuit voltages due to leakage current and buildup of defect concentrations at electrode-electrolyte interfaces. To fit polarization data, the button-cell model includes heterogeneous reaction rates for defect incorporation on the GDC10 surface along with Butler–Volmer expressions derived for competing charge transfer reaction rates from rigorous analyses assuming rate-limiting, elementary charge transfer reactions for each electrode. The calibrated MEA model can support rigorous SOFC modeling with GDC10 electrolytes over the range of conditions within a fully operating cell.

Electrochemistry↗

NASA NTRS2020

Predicting Cell Death and Mutation Frequency for a Wide Spectrum of LET by Assuming DNA Break Clustering Inside Repair Domains

Cosmic radiation, which is composed of high charged and energy (HZE) particles, is responsible for cell death and mutation, which may be involved in cancer induction. Mutations are consequences of mis-repaired DNA breaks – especially double-strand breaks (DSBs) – that induce inter- and intra-chromosomal rearrangements (translocations, deletions, inversion). In this study, a computer simulation model is used to investigate the clustering of DSBs in repair domains, previously evidenced by our group in human breast cells [1]. This model is calibrated with experimental data measuring persistent 53BP1 radiation-induced foci (RIF) and is used to explain the high relative biological effectiveness (RBE) of HZE for both cell death and DNA mutation frequencies. We first validate our DSB cluster model using a new track structure model deployed on a simple geometrical configuration for repair domains in the nucleus; then we extend the scope from cell death to mutation induction. This work suggests that mechanism based on DSB repair process can explain several biological effects induced by HZE particles on different type of living cells

Plante, Ianik↗

NASA NTRSDate not supplied

Predicting cell death and mutation frequency for a wide spectrum of LET and across cell lines from DNA break clustering inside repair domains

Cosmic radiation, which is composed of high charged and energy (HZE) particles, is responsible for cell death and mutation, which may be involved in cancer induction. Mutations are consequences of mis-repaired DNA breaks – especially double-strand breaks (DSBs) – that induce inter- and intra-chromosomal rearrangements (translocations, deletions, inversion). In this study, a computer simulation model is used to investigate the clustering of DSBs in repair domains, previously evidenced by our group in human breast cells. This model is calibrated with experimental data measuring persistent 53BP1 radiation-induced foci (RIF) and is used to explain the high relative biological effectiveness (RBE) of HZE for both cell death and DNA mutation frequencies. We first validate our DSB cluster model using a new track structure model deployed on a simple geometrical configuration for repair domains in the nucleus; then we extend the scope from cell death to mutation induction. This work suggests that mechanism based on DSB repair process can explain several biological effects induced by HZE particles on different type of living cells.

Ianik Plante↗

NASA NTRS2019

Validation of CERES Flight Model 5 In-Orbit Calibrations Using Lunar Observations

Scientific studies require radiation fluxes over the Earth to be accurate within 1% for shortwave fluxes and 0.5% for outgoing longwave fluxes. The validation of in-orbit instrument performance requires both stability in calibration source and also calibration corrections to compensate for instrument changes. The Moon offers an external source whose signal variance is predictable and non-degrading. CERES detectors register the signal output from the entire face of the Moon. Lunar observations performed by CERES Flight Models (FM) 1 through 4 have been successful in assisting validation of radiances to the required accuracy. CERES Flight Model 5 (FM-5) is on Suomi/NPP spacecraft, orbiting since October 2011. This paper uses lunar measurements to validate detector output of FM-5. These measurements are adjusted to remove orbital effects due to variations in distance between Moon and Sun, distance between the satellite and the Moon and lunar phase angle. These effects create a total variation in lunar irradiance of 20% in the total channel and 8% in the shortwave channel. The change in orientation of the Moon as seen by the detector is called libration and causes variations of about 1% of the irradiance. A consistent dataset spanning at least 2 years in length is required to remove variations due to libration. The major uncertainties remaining in the measurements are assumed to be due to changes of the spectral responses of the channels due to degradation of optical surfaces in orbit. The results demonstrate that lunar observations can be used to validate FM-5 measurements.

Clouds and Earth Radiant Energy System↗

DOE OSTI2026

Unprecedented Shifts in Hydrology Are Emerging Across California's Critical Basins: An Evaluation From 0.5 to 3.5°C

With advances in climate models and downscaling techniques, stakeholders anticipate high-resolution analysis to inform regional to local changes in water management. Here, we produce hydrologic projections from an ensemble of Earth System Models (ESMs) that were selected and downscaled to support California's 5th Climate Assessment. An ensemble of 19 ESMs was downscaled to a 3-km resolution across California using a statistical-dynamical downscaling approach and subsequently run through two calibrated hydrology models. Although California has been extensively studied in the context of climate change, we provide the first evaluation of the warming thresholds at which hydroclimate metrics demonstrate statistically significant shifts. We show that present-day to near-term warming levels in Klamath and Northern Sierra Nevada basins, which serve as a critical source of water for California, show statistically significant decreases in snowfall and peak snowpack and associated decreases in summer snowmelt and runoff. More generally, shifts in these hydroclimate metrics occur for intermediate elevation basins ranging from 1,315 to 1,455 m (4,314.3–4,773.6 ft), while the warming level of emergence is delayed for lower and higher elevation basins. We also find that several basins already demonstrate significant increases in 5- to 100-year runoff intensities, primarily due to the increasing influence of precipitation falling as rain. Hydroclimate metrics with trends that demonstrate near-term warming levels of emergence are reflected in reanalysis-based observations, suggesting California is entering a fundamentally different hydroclimate regime. While this will likely stress California's water management, the research provided can support when to implement adaptation efforts.

Bass, B. [Univ. of California, Los Angeles, CA (Un↗

DOE OSTI2023

Extend an innovative HPC-Compatible Multiple Temporal-spatial Resolution Concurrent Finite Element Modeling Approach to Guide Laser Powder Bed Fusion Additive

Laser power bed fusing (PBF) additive manufacturing is a key enabling technology to manufacture highly complex and integrated automotive structures. However, the geometric complexity of PBF-AM technique also leads to highly non-uniform heating and cooling rate in the manufactured part, which may cause flaw formation and produce excessive and nonuniform residual stresses, which increase quality uncertainties and manufacture issues, leading to increases in cost and energy consumption in the form of rejected parts. In this research project, we developed an innovative Multi-Spatial-Temporal-Resolution Finite Element (MUST-FE) method and completed the corresponding high performance computation (HPC) platform-based in-house code, which enables high accuracy prediction of temperature and residual stress fields for component-scale PBF-AM manufacture in efficient computation time. The MUST-FE model is calibrated and validated with a “2D pad” AlSi10Mg experiments by matching the melt pool shape and dimension, and with a “XY-cross” AlSi10Mg experiment by matching the thermal distortion and residual stress. The innovative multi-resolution and concurrent modeling approach adopted in this code ensures accuracy and computational efficiency, which will enable energy-efficient and high-yield, low-cost manufacturing of optimized, qualifiable automotive structures and contribute towards reaching technical targets outlined in AMO’s Program Plan to develop additive manufacturing systems that deliver consistently reliable parts with predictable properties.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Modeling Boundary-Layer Transition in Subsonic Flow over a Swept Wing

Predicting the onset of boundary-layer transition is often more accurate using physics-based models that directly compute disturbance growth rather than phenomenological models often implemented into industrial CFD codes. The aim of this ongoing study is to calibrate linear, physics-based computations of transition in subsonic flows over swept wings against a large set of experimental data. Advancing the calibration of linear models of transition contributes to the CFD-Vision-2030 goal of automated boundary-layer transition prediction. This progress report uses the dual N-factor method to model transition over the swept NACA 64-2-015A wing. The flow conditions match selected test conditions from an extensive experimental dataset acquired from the NASA Ames 12-ft Pressure Tunnel. The OVERFLOW 2.4b flow solver is used to obtain laminar basic states based on an infinite-span assumption. Stability analyses are performed on 365 distinct configurations with linear stability theory (LST) and parabolized stability equations (PSE) from the Langley Stability and Transition Analysis Codes (LASTRAC), modeling the growth of Tollmien-Schlichting (TS) and stationary crossflow (SCF) disturbances. From a total of 67 data points for unswept, i.e., TS-dominant configurations, the critical N-factor based on PSE is found to be N_TS = 9. The SCF critical N-factor is found to be near 8 for the highly swept, SCF-dominant configurations. Dual N-factor curves for both LST and PSE computations demonstrate a high level of interaction between TS and SCF. It may be worthwhile to investigate an alternate metric to visualize maximal SCF amplification upstream of the transition location to account for the growth of SCF modes near the leading edge, which is not considered in the conventional applications of the dual N-factor criterion.

boundary-layer transition↗

NASA NTRSDate not supplied

Modeling Boundary-Layer Transition in Subsonic Flow over a Swept Wing

computational modeling↗

DOE OSTI2022

On the Fidelity of Computational Models for the Flow of Milled Loblolly Pine: A Benchmark Study on Continuum-Mechanics Models and Discrete-Particle Models

The upstream of bioenergy industry has suffered from unreliable operations of granular biomass feedstocks in handling equipment. Computational modeling, including continuum-mechanics models and discrete-particle models, offers insightful understandings and predictive capabilities on the flow of milled biomass and can assist equipment design and optimization. This paper presents a benchmark study on the fidelity of the continuum and discrete modeling approaches for predicting granular biomass flow. We first introduce the constitutive law of the continuum-mechanics model and the contact law of the coarse-grained discrete-particle model, with model parameters calibrated against laboratory characterization tests of the milled loblolly pine. Three classical granular material flow systems (i.e., a lab-scale rotating drum, a pilot-scale hopper, and a full-scale inclined plane) are then simulated using the two models with the same initial and boundary conditions as the physical experiments. The close agreement of the numerical predictions with the experimental measurements on the hopper mass flow rate, the hopper critical outlet width, the material stopping thickness on the inclined plane, and the dynamic angle of repose, clearly indicates that the two methods can capture the critical flow behavior of granular biomass. The qualitative comparison shows that the continuum-mechanics model outperforms in parameterization of materials and wall friction, and large-scale systems, while the discrete-particle model is more preferred for discontinuous flow systems at smaller scales. Industry stakeholders can use these findings as guidance for choosing appropriate numerical tools to model biomass material flow in part of the optimization of material handling equipment in biorefineries.

Jin, Wencheng↗

DOE OSTI2024

CMIP6-based Multi-model Hydroclimate Projection over the Conterminous US, Version 1.1

This dataset presents a suite of high-resolution downscaled hydro-climate projections over the conterminous United States (CONUS) based on multiple selected Global Climate Models (GCMs) from the Coupled Models Intercomparison Project phase 6 (CMIP6). The CMIP6 GCMs are downscaled using either statistical (DBCCA) or dynamical (RegCM) downscaling approaches based on two meteorological reference datasets (Daymet and Livneh). Subsequently, the downscaled precipitation, temperature, and wind speed are employed to drive two calibrated hydrologic models (VIC and PRMS), enabling the simulation of projected future hydrologic responses across the CONUS. Each ensemble member covers the 1980-2019 baseline and 2020-2059 near-future periods under the high-end (SSP585) emission scenario. Moreover, utilizing only DBCCA and Daymet, the projections are further extended to the 2060-2099 far-future period and across three additional emission scenarios (SSP370, SSP245, and SSP126). This dataset is formulated to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). For further details on this dataset, please refer to Kao et al. (2022) and Rastogi et al. (2022).

13 HYDRO ENERGY↗

NASA NTRS2011

Assessment of NASA's Physiographic and Meteorological Datasets as Input to HSPF and SWAT Hydrological Models

This paper documents the use of simulated Moderate Resolution Imaging Spectroradiometer land use/land cover (MODIS-LULC), NASA-LIS generated precipitation and evapo-transpiration (ET), and Shuttle Radar Topography Mission (SRTM) datasets (in conjunction with standard land use, topographical and meteorological datasets) as input to hydrological models routinely used by the watershed hydrology modeling community. The study is focused in coastal watersheds in the Mississippi Gulf Coast although one of the test cases focuses in an inland watershed located in northeastern State of Mississippi, USA. The decision support tools (DSTs) into which the NASA datasets were assimilated were the Soil Water & Assessment Tool (SWAT) and the Hydrological Simulation Program FORTRAN (HSPF). These DSTs are endorsed by several US government agencies (EPA, FEMA, USGS) for water resources management strategies. These models use physiographic and meteorological data extensively. Precipitation gages and USGS gage stations in the region were used to calibrate several HSPF and SWAT model applications. Land use and topographical datasets were swapped to assess model output sensitivities. NASA-LIS meteorological data were introduced in the calibrated model applications for simulation of watershed hydrology for a time period in which no weather data were available (1997-2006). The performance of the NASA datasets in the context of hydrological modeling was assessed through comparison of measured and model-simulated hydrographs. Overall, NASA datasets were as useful as standard land use, topographical , and meteorological datasets. Moreover, NASA datasets were used for performing analyses that the standard datasets could not made possible, e.g., introduction of land use dynamics into hydrological simulations

Alacron, Vladimir J.↗

NASA NTRS1995

Stellar models with microscopic diffusion and rotational mixing. 1: Application to the Sun

The Yale stellar evolution code has been modified to include the combined effects of diffusion and rotational mixing on H-1, H-4, and the trace elements He, Li-6, Li-7, and Be-9. The interaction between rotational mixing and diffusion is studied by calculating a number of calibrated solar models. The rotational mixing inhibits the diffusion in the outer parts of the models, leading to a decrease in the envelope diffusion by 25%-50%. Conversely, diffusion leads to gradients in mean molecular weight which can inhibit the rotational mixing. The degree to which gradients in mean molecular weight inhibit the rotational mixing is somewhat uncertain. A comparison with the observed solar oblateness suggests that gradients in the mean molecular weight play a smaller role in inhibiting the rotational mixing than previously believed. This is reinforced by the fact that the model with the standard value for the inhibiting effect of mean molecular weight on the rotational mixing depletes no Li on the main sequence. This is clear in contrast to the observations. A reduction in the inhibiting effect of mean molecular weight gradients by a factor of 10 loads to noticeable main-sequence Li depletion.

Chaboyer, Brian↗

DOE OSTI2025

Calibrating a finite-strain phase-field model of fracture for bonded granular materials with uncertainty quantification

To study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular material Idoxuridine and nitroplasticized Estane-5703. This paper reports on the efficacy of such a framework as a generalizable methodology for calibrating material models against experimental data with uncertainty quantification. Additionally, this paper studies the effect of two manufacturing temperatures and three initial granular configurations on the unconfined compressive behavior of the resulting bonded granular materials. In each of these cases, the same calibration framework was used; in that, hundreds of high-fidelity direct numerical simulations using a new, graphics processing unit-enabled, high-performance finite element method software, Ratel, were run to calibrate a finite-strain phase-field fracture model against experimental data. It was found that manufacturing temperature influenced the elastic response of the mock high explosives, with higher temperatures yielding a stiffer response. By contrast, it was found that the initial configuration of the grains had a negligible impact on the overall behavior of the mock high explosives though it remains possible that local damage accumulation within the specimens could be altered by the initial configurations. Overall, the calibration framework was successful at creating well-calibrated models, showing its usefulness as an engineering and scientific tool.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The molecular dipole moment ( μ ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly—via the ground state electron density—from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). Here, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting “MuML” models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models—and the optimal weighting of their combination—depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to μ ; furthermore, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mechanistic within-host mathematical model of inhalational anthrax

We present a mathematical model of the dynamics of Bacillus anthracis bacteria within the lymph nodes and blood of a host, following inhalation of an initial dose of spores. We also incorporate the dynamics of protective antigen, which is the binding component of the anthrax toxin produced by the bacteria. The model offers a mechanistic description of the early infection dynamics of inhalational anthrax, while its stochastic nature allows us to study the probabilities of different outcomes (for example, how likely it is that the infection will be cleared for a given inhaled dose of spores) in order to explain dose-response data for inhalational anthrax. The model is calibrated via a Bayesian approach, using in vivo data from New Zealand white rabbit and guinea pig infection studies, enabling within-host parameters to be estimated. We also leverage incubation-period data from the Sverdlovsk 1979 anthrax outbreak to show that the model can accurately describe human time-to-symptoms data under reasonable parameter regimes. Finally, we derive a simple approximate formula for the probability of symptom onset before time t, assuming that the number of inhaled spores has a Poisson distribution.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Detecting outbreaks using a spatial latent field

In this paper, we present a method for estimating the infection-rate of a disease as a spatial-temporal field. Our data comprises time-series case-counts of symptomatic patients in various areal units of a region. We extend an epidemiological model, originally designed for a single areal unit, to accommodate multiple units. The field estimation is framed within a Bayesian context, utilizing a parameterized Gaussian random field as a spatial prior. We apply an adaptive Markov chain Monte Carlo method to sample the posterior distribution of the model parameters condition on COVID-19 case-count data from three adjacent counties in New Mexico, USA. Our results suggest that the correlation between epidemiological dynamics in neighboring regions helps regularize estimations in areas with high variance (i.e., poor quality) data. Using the calibrated epidemic model, we forecast the infection-rate over each areal unit and develop a simple anomaly detector to signal new epidemic waves. Our findings show that anomaly detector based on estimated infection-rates outperforms a conventional algorithm that relies solely on case-counts.

Safta, Cosmin [Sandia National Laboratories (SNL-C↗

NASA NTRS2010

Enceladus Plume Density Modeling and Reconstruction for Cassini Attitude Control System

In 2005, Cassini detected jets composed mostly of water, spouting from a set of nearly parallel rifts in the crust of Enceladus, an icy moon of Saturn. During an Enceladus flyby, either reaction wheels or attitude control thrusters on the Cassini spacecraft are used to overcome the external torque imparted on Cassini due to Enceladus plume or jets, as well as to slew the spacecraft in order to meet the pointing needs of the on-board science instruments. If the estimated imparted torque is larger than it can be controlled by the reaction wheel control system, thrusters are used to control the spacecraft. Having an engineering model that can predict and simulate the external torque imparted on Cassini spacecraft due to the plume density during all projected low-altitude Enceladus flybys is important. Equally important is being able to reconstruct the plume density after each flyby in order to calibrate the model. This paper describes an engineering model of the Enceladus plume density, as a function of the flyby altitude, developed for the Cassini Attitude and Articulation Control Subsystem, and novel methodologies that use guidance, navigation, and control data to estimate the external torque imparted on the spacecraft due to the Enceladus plume and jets. The plume density is determined accordingly. The methodologies described have already been used to reconstruct the plume density for three low-altitude Enceladus flybys of Cassini in 2008 and will continue to be used on all remaining low-altitude Enceladus flybys in Cassini's extended missions.

Sarani, Siamak↗