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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Validation Metrics for Fixed Effects and Mixed-Effects Calibration

The modern scientific process often involves the development of a predictive computational model. To improve its accuracy, a computational model can be calibrated to a set of experimental data. A variety of validation metrics can be used to quantify this process. Some of these metrics have direct physical interpretations and a history of use, while others, especially those for probabilistic data, are more difficult to interpret. In this work, a variety of validation metrics are used to quantify the accuracy of different calibration methods. Frequentist and Bayesian perspectives are used with both fixed effects and mixed-effects statistical models. Through a quantitative comparison of the resulting distributions, the most accurate calibration method can be selected. Two examples are included which compare the results of various validation metrics for different calibration methods. It is quantitatively shown that, in the presence of significant laboratory biases, a fixed effects calibration is significantly less accurate than a mixed-effects calibration. This is because the mixed-effects statistical model better characterizes the underlying parameter distributions than the fixed effects model. The results suggest that validation metrics can be used to select the most accurate calibration model for a particular empirical model with corresponding experimental data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Study of wrap mode impact on Pseudomonas aeruginosa motion in the chemotactic field of fungi

An agent-based discrete computational model biologically calibrated to Pseudomonas aeruginosa migration is used to explore the impacts of bacterial reversals and wrap mode on the efficiency of motion in different environments, both with and without chemotaxis. It is first shown that wrap mode increases the exploration of continuous multimodal chemotactic profiles such as those produced by biologically relevant fungal networks. For cells undergoing a run-reverse pattern, it is shown that the bacteria are likely to remain at the first local chemoattractant maximal production site on a hypha they find. However, with wrap mode, the bacteria can more easily escape these local sites to further explore their neighboring environment along the fungi, suggesting that wrap mode may be beneficial for migration along the fungi in liquid. In a different set of simulations of bacterial motion close to an isolated chemotactic source, wrap mode is shown to increase the ability of a bacterium to reorient toward the source while reducing the overall motion required for similar chemotactic efficiency as a run-reverse strategy, suggesting a potential metabolic benefit. In contrast, model simulations show that wrap mode can increase the rate of dispersal of P. aeruginosa in a nonchemotactic environment.

Hansen, Austin [University of California, Riversid↗
NASA NTRS2014

Simulations of DSB Yields and Radiation-induced Chromosomal Aberrations in Human Cells Based on the Stochastic Track Structure Induced by HZE Particles

The formation of double‐strand breaks (DSBs) and chromosomal aberrations (CAs) is of great importance in radiation research and, specifically, in space applications. We are presenting a new particle track and DNA damage model, in which the particle stochastic track structure is combined with the random walk (RW) structure of chromosomes in a cell nucleus. The motivation for this effort stems from the fact that the model with the RW chromosomes, NASARTI (NASA radiation track image) previously relied on amorphous track structure, while the stochastic track structure model RITRACKS (Relativistic Ion Tracks) was focused on more microscopic targets than the entire genome. We have combined chromosomes simulated by RWs with stochastic track structure, which uses nanoscopic dose calculations performed with the Monte‐Carlo simulation by RITRACKS in a voxelized space. The new simulations produce the number of DSBs as function of dose and particle fluence for high‐energy particles, including iron, carbon and protons, using voxels of 20 nm dimension. The combined model also calculates yields of radiation‐induced CAs and unrejoined chromosome breaks in normal and repair deficient cells. The joined computational model is calibrated using the relative frequencies and distributions of chromosomal aberrations reported in the literature. The model considers fractionated deposition of energy to approximate dose rates of the space flight environment. The joined model also predicts of the yields and sizes of translocations, dicentrics, rings, and more complex‐type aberrations formed in the G0/G1 cell cycle phase during the first cell division after irradiation. We found that the main advantage of the joined model is our ability to simulate small doses: 0.05‐0.5 Gy. At such low doses, the stochastic track structure proved to be indispensable, as the action of individual delta‐rays becomes more important.

Ponomarev, Artem↗
NASA NTRS2014

Simulations of DSB Yields and Radiation-induced Chromosomal Aberrations in Human Cells Based on the Stochastic Track Structure iIduced by HZE Particles

The formation of double‐strand breaks (DSBs) and chromosomal aberrations (CAs) is of great importance in radiation research and, specifically, in space applications. We are presenting a new particle track and DNA damage model, in which the particle stochastic track structure is combined with the random walk (RW) structure of chromosomes in a cell nucleus. The motivation for this effort stems from the fact that the model with the RW chromosomes, NASARTI (NASA radiation track image) previously relied on amorphous track structure, while the stochastic track structure model RITRACKS (Relativistic Ion Tracks) was focused on more microscopic targets than the entire genome. We have combined chromosomes simulated by RWs with stochastic track structure, which uses nanoscopic dose calculations performed with the Monte‐Carlo simulation by RITRACKS in a voxelized space. The new simulations produce the number of DSBs as function of dose and particle fluence for high‐energy particles, including iron, carbon and protons, using voxels of 20 nm dimension. The combined model also calculates yields of radiation‐induced CAs and unrejoined chromosome breaks in normal and repair deficient cells. The joined computational model is calibrated using the relative frequencies and distributions of chromosomal aberrations reported in the literature. The model considers fractionated deposition of energy to approximate dose rates of the space flight environment. The joined model also predicts of the yields and sizes of translocations, dicentrics, rings, and more complex‐type aberrations formed in the G0/G1 cell cycle phase during the first cell division after irradiation. We found that the main advantage of the joined model is our ability to simulate small doses: 0.05‐0.5 Gy. At such low doses, the stochastic track structure proved to be indispensable, as the action of individual delta‐rays becomes more important.

Ponomarev, Artem↗
NASA NTRS2015

Simulation of DNA Damage in Human Cells from Space Radiation Using a Physical Model of Stochastic Particle Tracks and Chromosomes

The formation of double-strand breaks (DSBs) and chromosomal aberrations (CAs) is of great importance in radiation research and, specifically, in space applications. We are presenting a recently developed model, in which chromosomes simulated by NASARTI (NASA Radiation Tracks Image) is combined with nanoscopic dose calculations performed with the Monte-Carlo simulation by RITRACKS (Relativistic Ion Tracks) in a voxelized space. The model produces the number of DSBs, as a function of dose for high-energy iron, oxygen, and carbon ions, and He ions. The combined model calculates yields of radiation-induced CAs and unrejoined chromosome breaks in normal and repair deficient cells. The merged computational model is calibrated using the relative frequencies and distributions of chromosomal aberrations reported in the literature. The model considers fractionated deposition of energy to approximate dose rates of the space flight environment. The merged model also predicts of the yields and sizes of translocations, dicentrics, rings, and more complex-type aberrations formed in the G0/G1 cell cycle phase during the first cell division after irradiation.

Ponomarev, Artem↗
NASA NTRS2019

TPSAS-NF1676L-32920-DND

In June 2019, a full-scale crash test of a Fokker F28 Fellowship aircraft will be conducted at NASA Langley Research Center?s Landing and Impact Research (LandIR) Facility. The F28 is a high-performance twin-turbo fan narrow-body aircraft with seating in a 3+2 configuration. The MK4000 variant, used in this test, is capable of carrying up to 85 passengers on medium range routes. The F28 was first type certified by the Federal Aviation Administration (FAA) in 1969 and now the majority of the F28 fleet has retired from service in the United States. In 2016, the FAA and NASA Langley Research Center (LaRC) signed an interagency agreement for conducting a research program to obtain test data that will support the development of airframe level crash requirements for transport category airplanes [1]. The objectives of the full-scale crash test can be divided into six categories: (1) To compare and contrast responses in identical aircraft undergoing vertical only to combined vertical and horizontal loading conditions, (2) To examine the effects of horizontal loading on aircraft structure during a crash event, (3) To generate data for the use in calibration of computer modelling efforts, (4) To generate data from onboard Anthropomorphic Test Devices (ATDs) for the evaluation of injury, (5) To obtain data from experimental seats, and (6) To obtain data from new and novel ATD designs including Warrior Injury Assessment MANikin (WIAMan) [2], Test device for Human Occupant Response (THOR), and other newly developed child ATDs. The focus of this presentation will be to document finite element model development of the full-scale F28 aircraft and to present preliminary test-analysis predictions. NASA obtained the full-scale F28 aircraft, plus three fuselage sections and two sets of wings with funding through the NASA Aviation Safety Program in 1998. In addition to the hardware, NASA purchased a full NASTRAN model of the airframe that had been developed by the Dutch manufacturer, Fokker. Beginning in 2016, the NASTRAN model was converted to LS-DYNA? [4, 5] format and modified by combining parts, adding missing parts of internal structure, and including ballast for loading weights, etc. It contains: 89,223 nodes; 24,065 beam elements; 55,404 shell elements; 29,044 solid elements; 740 parts; 80 material definitions; and, 46 Constrained Nodal Rigid Bodies (CNRBs). The aircraft model will be executed in LSDYNA to simulate the test article impact onto a 2-ft.-high bed of soil under combined velocity conditions of 70-ft/s forward and 30-ft/s vertical velocity. Pre-test simulation predictions will be generated and correlated with test data.

Karen E Jackson↗
NASA NTRS1997

Planar Doppler Velocimetry for Large-Scale Wind Tunnel Testing

Recently, Planar Doppler Velocimetry (PDV) has been shown by several laboratories to offer an attractive means for measuring three-dimensional velocity vectors everywhere in a light sheet placed in a flow. Unlike other optical means of measuring flow velocities, PDV is particularly attractive for use in large wind tunnels where distances to the sample region may be several meters, because it does not require the spatial resolution and tracking of individual scattering particles or the alignment of crossed beams at large distances. To date, demonstrations of PDV have been made either in low speed flows without quantitative comparison to other measurements, or in supersonic flows where the Doppler shift is large and its measurement is relatively insensitive to instrumental errors. Moreover, most reported applications have relied on the use of continuous-wave lasers, which limit the measurement to time-averaged velocity fields. This work summarizes the results of two previous studies of PDV in which the use of pulsed lasers to obtain instantaneous velocity vector fields is evaluated. The objective has been to quantitatively define and demonstrate PDV capabilities for applications in large-scale wind tunnels that are intended primarily for the production testing of subsonic aircraft. For such applications, the adequate resolution of low-speed flow fields requires accurate measurements of small Doppler shifts that are obtained at distances of several meters from the sample region. The use of pulsed lasers provides the unique capability to obtain not only time-averaged fields, but also their statistical fluctuation amplitudes and the spatial excursions of unsteady flow regions such as wakes and separations. To accomplish the objectives indicated, the PDV measurement process is first modeled and its performance evaluated computationally. The noise sources considered include those related to the optical and electronic properties of Charge-Coupled Device (CCD) arrays and to speckle effects associated with coherent illumination from pulsed lasers. The signal noise estimates are incorporated into the PDV signal analysis process and combined with computed scattering signals using a Mie scattering theory for polydisperse smoke particles. The relevant parameters incorporate a range of practical aerodynamic test conditions and facility sizes. The results define the optimum instrument configurations, show that the expected signal levels from a practical PDV system are sufficiently large to allow its useful application in large facilities, and show that the expected velocity measurement uncertainties are small compared to the mean velocities of interest for most subsonic, large-scale wind tunnel testing. Experimental studies using several experimental bench-top setups are then described that validate the physics of the PDV model and to calibrate its computed results. The validated model allows estimates of the uncertainties of PDV measurements and a complete definition of the PDV capabilities to be made with sufficient confidence to decide the viability of PDV for large-scale wind tunnel applications.

McKenzie, Robert L.↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
DOE OSTI2022

Goal-oriented a-posteriori estimation of model error as an aid to parameter estimation

In this work, a Bayesian model calibration framework is presented that utilizes goal-oriented a-posterior error estimates in quantities of interest (QoIs) for classes of high-fidelity models characterized by PDEs. It is shown that for a large class of computational models, it is possible to develop a computationally inexpensive procedure for calibrating parameters of high-fidelity models of physical events when the parameters of low-fidelity (surrogate) models are known with acceptable accuracy. The main ingredients in the proposed model calibration scheme are goal-oriented a-posteriori estimates of error in QoIs computed using a so-called lower fidelity model compared to those of an uncalibrated higher fidelity model. The estimates of error in QoIs are used to define likelihood functions in Bayesian inversion analysis. A standard Bayesian approach is employed to compute the posterior distribution of model parameters of high-fidelity models. As applications, parameters in a quasi-linear second-order elliptic boundary-value problem (BVP) are calibrated using a second-order linear elliptic BVP. In a second application, parameters of a tumor growth model involving nonlinear time-dependent PDEs are calibrated using a lower fidelity linear tumor growth model with known parameter values.

A-posterior estimates↗
DOE OSTI2021

Robust Importance Sampling for Bayesian Model Calibration with Spatio-Temporal Data

This paper addresses two challenges in Bayesian calibration: 1) computational speed of existing sampling algorithms, and 2) calibration with spatio-temporal responses. The commonly used Markov Chain Monte Carlo (MCMC) approaches require many sequential model evaluations making the computational expense prohibitive. This paper proposes an efficient sampling algorithm: iterative importance sampling with genetic algorithm (IISGA). While iterative importance sampling enables computational efficiency, the genetic algorithm enables robustness by preventing sample degeneration and avoids getting stuck in multimodal search spaces. An inflated likelihood further enables robustness in high-dimensional parameter spaces by enlarging the target distribution. Spatio-temporal data complicate both surrogate modeling, which is necessary for expensive computational models, and the likelihood estimation. In this work, singular value decomposition is investigated for reducing the high-dimensional field data to a lower-dimensional space prior to Bayesian calibration. Then the likelihood is formulated and Bayesian inference is performed in the lower-dimension, latent space. An illustrative example is provided to demonstrate IISGA relative to existing sampling methods, and then IISGA is employed to calibrate a thermal battery model with 26 uncertain calibration parameters and spatio-temporal response data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Optimization and supervised machine learning methods for fitting numerical physics models without derivatives

Here, we address the calibration of a computationally expensive nuclear physics model for which derivative information with respect to the fit parameters is not readily available. Of particular interest is the performance of optimization-based training algorithms when dozens, rather than millions or more, of training data are available and when the expense of the model places limitations on the number of concurrent model evaluations that can be performed. As a case study, we consider the Fayans energy density functional model, which has characteristics similar to many model fitting and calibration problems in nuclear physics. We analyze hyperparameter tuning considerations and variability associated with stochastic optimization algorithms and illustrate considerations for tuning in different computational settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neglecting Model Parametric Uncertainty Can Drastically Underestimate Flood Risks

Abstract Floods drive dynamic and deeply uncertain risks for people and infrastructures. Uncertainty characterization is a crucial step in improving the predictive understanding of multi‐sector dynamics and the design of risk‐management strategies. Current approaches to estimate flood hazards often sample only a relatively small subset of the known unknowns, for example, the uncertainties surrounding the model parameters. This approach neglects the impacts of key uncertainties on hazards and system dynamics. Here we mainstream a recently developed method for Bayesian inference to calibrate a computationally expensive distributed hydrologic model. We compare three different calibration approaches: (a) stepwise line search, (b) precalibration or screening, and (c) the Fast Model Calibrations (FaMoS) approach. FaMoS deploys a particle‐based approach that takes advantage of the massive parallelization afforded by modern high‐performance computing systems. We quantify how neglecting parametric uncertainty and data discrepancy can drastically underestimate extreme flood events and risks. Precalibration improves prediction skill score over a stepwise line search. The Bayesian calibration improves the uncertainty characterization of model parameters and flood risk projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Interlaced Characterization and Calibration (ICC) for Improved Computational Simulation Credibility

Accurate material characterization and model calibration are pivotal for simulations used for high-consequence engineering decisions. Current characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data is collected for a specific model of interest, (3) provide only mean parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work developed a new paradigm—coined Interlaced Characterization and Calibration (ICC)—which drives forward the state-of-the-art in model calibration by bringing together recent advancements into one improved workflow. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) provides uncertainty metrics on the calibrated model parameters, and (4) incorporates these advances into a quasi real-time feedback loop. The ICC framework was validated synthetically with both low-fidelity and high-fidelity simulations paired with several different elastoplastic material models, and was also demonstrated experimentally with an aluminum 6061 cruciform exemplar specimen. Results showed that the ICC framework—in which Bayesian optimal experimental design actively guided the experiment— resulted in calibrations with similar or better accuracy than predetermined experiments based on subject matter expertise. Moreover, the ICC framework produced a complete model calibration— with quantified uncertainties on model parameters—in 1 week, a 5 - 10× increase in efficiency over traditional approaches. Thus, the ICC paradigm improves both the calibration process and quality, by (1) improving efficiency, which increases agility of solid mechanics modeling and enables utilization of computational simulation (CompSim) at earlier stages of the design cycle and (2) providing quantified, and in some cases reduced, parameter uncertainties, which increases confidence in model predictions and supports credible decision making.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1999

Numerical Thermal Model of a 30-cm NSTAR Ion Thruster

A thermal computer model of the NSTAR (Nasa Solar Electric Propulsion Technology Applications Readiness) xenon ion thruster has been produced using a lumped parameter thermal nodal network scheme. This model contains 104 nodes on the thruster and was implemented using SINDA (Systems Improved Numerical Differencing Analyzer) and TRASYS (Thermal Radiation Analyzer System) on various UNIX workstations. The model includes radiation and conduction heat transfer, the effect of plasma interaction on the thruster, and an account for finely perforated surfaces. The model was developed in conjunction with an NSTAR thruster outfitted with approximately 20 thermocouples for thermal testing at the NASA Lewis Research Center. The results of these experiments were used to calibrate and confirm the computer model first without and then with the plasma interaction. The calibrated model was able to predict discharge chamber temperatures to within 10 C of measured temperatures. To demonstrate the ability of the model under various circumstances the heat flux was examined for a thruster operating in the environment of space.

VanNoord, Jon↗
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 NTRS1980

ERBE - Assessment of measurement accuracy

The Earth Radiation Budget Experiment (ERBE) represents a continuing effort to estimate the solar incident and earth reflected and emitted radiance from spacecraft measurements. The development of accurate and stable sensors and calibration sources is mandatory but not sufficient to attain and validate required measurement accuracies. It is also necessary to develop and experimentally test computational models of the calibration and measurement processes to account for environmental differences between (static) calibrations and (dynamic) measurements of the earth radiant exitance that varies with wavelength, position, direction, and time.

Spiers, R. B., Jr.↗
NASA NTRS1993

Experimental and analytical study of cryogenic propellant boiloff to develop and verify alternate pressurization concepts for Space Shuttle external tank using a scaled down tank

Self pressurization by propellant boiloff is experimentally studied as an alternate pressurization concept for the Space Shuttle external tank (ET). The experimental setup used in the study is an open flow system which is composed of a variable area test tank and a recovery tank. The vacuum jacketed test tank is geometrically similar to the external LOx tank for the Space Shuttle. It is equipped with instrumentation to measure the temperature and pressure histories within the liquid and vapor, and viewports to accommodate visual observations and Laser-Doppler Anemometry measurements of fluid velocities. A set of experiments were conducted using liquid Nitrogen to determine the temperature stratification in the liquid and vapor, and pressure histories of the vapor during sudden and continuous depressurization for various different boundary and initial conditions. The study also includes the development and calibration of a computer model to simulate the experiments. This model is a one-dimensional, multi-node type which assumes the liquid and the vapor to be under non-equilibrium conditions during the depressurization. It has been tested for a limited number of cases. The preliminary results indicate that the accuracy of the simulations is determined by the accuracy of the heat transfer coefficients for the vapor and the liquid at the interface which are taken to be the calibration parameters in the present model.

Akyuzlu, K. M.↗