Error and Uncertainty Degrade Topographic Corrections of Remotely Sensed Data
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Jeff Dozier↗
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Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional
Accounting for parametric uncertainty in models is essential for quantifying the models’ predictive ability. Recently, approaches have been introduced to estimate parametric uncertainty in kinetic models while accounting for correlations among energy parameters. However, correlations have been estimated indirectly and correlations in entropies have not been accounted for. For surface-catalyzed microkinetic models of >C2 (more than two carbon-containing) molecules, which consist of thousands of reaction steps and intermediate surface species, first-principles density functional theory (DFT) is costly, and thus, estimation of thermochemistry and reaction barriers requires surrogate methods of DFT, such as group additivity and Brønsted–Evans–Polanyi relationships, respectively. For such parametrization, model uncertainty is unclear. This work develops a framework to overcome these gaps using group additivity and a single DFT functional. We estimate correlations in parameters of kinetic models and quantify uncertainty for thermochemistry, reaction barriers, reaction paths, and ultimately reaction rates, accounting also for the contribution of entropic uncertainty. Furthermore, the approach is illustrated on propane combustion and ethane oxidative dehydrogenation reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
On the appropriateness of applying chi-square distribution based confidence intervals to spectral estimates of helicopter flyover data
The validity of applying chi-square based confidence intervals to far-field acoustic flyover spectral estimates was investigated. Simulated data, using a Kendall series and experimental acoustic data from the NASA/McDonnell Douglas 500E acoustics test, were analyzed. Statistical significance tests to determine the equality of distributions of the simulated and experimental data relative to theoretical chi-square distributions were performed. Bias and uncertainty errors associated with the spectral estimates were easily identified from the data sets. A model relating the uncertainty and bias errors to the estimates resulted, which aided in determining the appropriateness of the chi-square distribution based confidence intervals. Such confidence intervals were appropriate for nontonally associated frequencies of the experimental data but were inappropriate for tonally associated estimate distributions. The appropriateness at the tonally associated frequencies was indicated by the presence of bias error and noncomformity of the distributions to the theoretical chi-square distribution. A technique for determining appropriate confidence intervals at the tonally associated frequencies was suggested.
Rutledge, Charles K.↗
On the Calculation of Uncertainty Statistics with Error Bounds for CFD Calculations Containing Random Parameters and Fields
This chapter discusses the ongoing development of combined uncertainty and error bound estimates for computational fluid dynamics (CFD) calculations subject to imposed random parameters and random fields. An objective of this work is the construction of computable error bound formulas for output uncertainty statistics that guide CFD practitioners in systematically determining how accurately CFD realizations should be approximated and how accurately uncertainty statistics should be approximated for output quantities of interest. Formal error bounds formulas for moment statistics that properly account for the presence of numerical errors in CFD calculations and numerical quadrature errors in the calculation of moment statistics have been previously presented in [8]. In this past work, hierarchical node-nested dense and sparse tensor product quadratures are used to calculate moment statistics integrals. In the present work, a framework has been developed that exploits the hierarchical structure of these quadratures in order to simplify the calculation of an estimate of the quadrature error needed in error bound formulas. When signed estimates of realization error are available, this signed error may also be used to estimate output quantity of interest probability densities as a means to assess the impact of realization error on these density estimates. Numerical results are presented for CFD problems with uncertainty to demonstrate the capabilities of this framework.
Uncertainty↗
Robust Design Under Uncertainty in Quantum Error Mitigation
Error mitigation techniques are crucial to achieving near-term quantum advantage. Classical postprocessing of quantum computation outcomes is a popular approach for error mitigation, which includes methods, such as zero noise extrapolation, virtual distillation, and learning-based error mitigation. However, these techniques have limitations due to the propagation of uncertainty resulting from the finite shot number of a quantum measurement. In this work, we introduce general and unbiased methods for quantifying the uncertainty and error of error-mitigated observables based on the strategic sampling of error mitigation outcomes. We then extend our approach to demonstrate the optimization of performance and robustness of error mitigation under uncertainty. To illustrate our methods, we apply them to zero noise extrapolation and Clifford date regression in the ground state of the XY model simulated using depolarizing and International Business Machines Corporation (IBM) Toronto noise models, respectively. In particular, we optimize the choice of noise levels and the allocation of shots for zero noise extrapolation and the distribution of the training circuits for Clifford data regression. While our methods are readily applicable to any postprocessing-based error mitigation approach, in practice they must not be prohibitively expensive—even though they perform optimizations of the error mitigation hyperparameters requiring sampling of a statistical distribution of error mitigation outcomes. By leveraging surrogate-based optimization, we show that our methods can efficiently perform optimal design for a zero noise extrapolation implementation. We then further demonstrate the transferability of learned zero noise extrapolation hyperparameters to other similar circuits.
97 MATHEMATICS AND COMPUTING↗
Code for paper "Reconstructing an Implosion with Space-Time Smoothing of Velocimetry Traces"
New diagnostics to obtain high-temporal resolution observation of surface velocity provide a rich collection of data from high-explosive (HE) experiments. Using this data to estimate the temporal evolution of an imploding, HE-driven surface is of great interest for validating simulation of the physical system and for design of future experiments. This is the code for a paper in which we propose a method for using a Gaussian process to estimate the surface position over time and provide uncertainty estimates on that reconstruction accounting for measurement error, uncertainty to sparse spatial sampling velocity data, and robustness to outlying observations. In the paper, the code is applied on data from a hemispherical HE implosion experiment. This code is for release with the paper for peer-review, replicating the results and making the figures from the paper.
Grosskopf, Michael↗
Dose Error Correction Using Simulation Extrapolation for Community Noise Dose-Response Modeling
The objective of this work is to provide a framework to account and correct for dose error in dose-response modeling due to measurement uncertainty. Error in noise measurements, especially in the case of limited monitoring locations in a community, can lead to an attenuation or misestimation of parameters in dose-response models. This error can result in overpredicted annoyance at lower doses and underpredicted annoyance at higher doses. Simulated data in the present work are based on previous NASA community studies and incorporate a notional design for future studies with the X-59 aircraft. Several populations of different annoyance response sensitivities are included. Simulation extrapolation (SIMEX, Cook and Stefanski 1994) is used to correct for the dose error in a simple, fully pooled logistic regression. Results indicate the negative impact of attenuation is greatly diminished for all amounts of dose error considered, regardless of a population’s annoyance sensitivity. Therefore, SIMEX can help produce a more accurate dose-response relationship.
SIMEX↗
Code and Solution Verification Assessment of the CTF Thermal Hydraulic Subchannel Code
CTF is a thermal-hydraulics subchannel code jointly developed by Oak Ridge National Laboratory and North Carolina State University. Over the past seven years, the Consortium for Advanced Simulation of Light Water Reactors (CASL) has made a significant investment in developing CTF so it can be used to model light water reactors, including nominal operating conditions, departure from nucleate boiling analysis, and transients ranging from loss of flow to reactivity insertion accidents. In addition to implementing new modeling capabilities and developing the user input and output interface, extensive work has been performed to improve the code’s quality assurance program, resulting in a development process that conforms with NQA-1 requirements. The CASL program follows the Predictive Capability Maturity Model (PCMM) approach for assessing code quality, which emphasizes performing code verification(ensuring the code converges to the correct answer) and solution verification (ensuring the code converges for the intended application). Code and solution verification are used to identify uncertainty errors introduced by numerical approximations in the code and are important for demonstrating that the model is coded without error, which is an important aspect of the Best Estimate plus Uncertainty method. This paper presents a comprehensive overview of the code and solution verification testing that has been performed on CTF. A top-down approach is taken in which the intended CTF applications are presented, followed by the code features required for their modeling. These features are then linked to the applicable code and solution verification tests that demonstrate proper functioning. Past testing efforts are summarized, and new tests are added to help close gaps in the presented test matrix. Rather than performing “one-off” exercises, these tests are added to the automated CTF regression test suite to ensure continual code quality.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Carbon Monitoring System Flux Estimation and Attribution: Impact of ACOS-GOSAT X(CO2) Sampling on the Inference of Terrestrial Biospheric Sources and Sinks
Using an Observing System Simulation Experiment (OSSE), we investigate the impact of JAXA Greenhouse gases Observing SATellite 'IBUKI' (GOSAT) sampling on the estimation of terrestrial biospheric flux with the NASA Carbon Monitoring System Flux (CMS-Flux) estimation and attribution strategy. The simulated observations in the OSSE use the actual column carbon dioxide (X(CO2)) b2.9 retrieval sensitivity and quality control for the year 2010 processed through the Atmospheric CO2 Observations from Space algorithm. CMS-Flux is a variational inversion system that uses the GEOS-Chem forward and adjoint model forced by a suite of observationally constrained fluxes from ocean, land and anthropogenic models. We investigate the impact of GOSAT sampling on flux estimation in two aspects: 1) random error uncertainty reduction and 2) the global and regional bias in posterior flux resulted from the spatiotemporally biased GOSAT sampling. Based on Monte Carlo calculations, we find that global average flux uncertainty reduction ranges from 25% in September to 60% in July. When aggregated to the 11 land regions designated by the phase 3 of the Atmospheric Tracer Transport Model Intercomparison Project, the annual mean uncertainty reduction ranges from 10% over North American boreal to 38% over South American temperate, which is driven by observational coverage and the magnitude of prior flux uncertainty. The uncertainty reduction over the South American tropical region is 30%, even with sparse observation coverage. We show that this reduction results from the large prior flux uncertainty and the impact of non-local observations. Given the assumed prior error statistics, the degree of freedom for signal is approx.1132 for 1-yr of the 74 055 GOSAT X(CO2) observations, which indicates that GOSAT provides approx.1132 independent pieces of information about surface fluxes. We quantify the impact of GOSAT's spatiotemporally sampling on the posterior flux, and find that a 0.7 gigatons of carbon bias in the global annual posterior flux resulted from the seasonally and diurnally biased sampling when using a diagonal prior flux error covariance.
biased sampling↗
Common but unappreciated sources of error in one, two, and multiple-color pyrometry
The most common sources of error in optical pyrometry are examined. They can be classified as either noise and uncertainty errors, stray radiation errors, or speed-of-response errors. Through judicious choice of detectors and optical wavelengths the effect of noise errors can be minimized, but one should strive to determine as many of the system properties as possible. Careful consideration of the optical-collection system can minimize stray radiation errors. Careful consideration must also be given to the slowest elements in a pyrometer when measuring rapid phenomena.
Spjut, R. Erik↗
Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations
Continuum-scale material deformation models, such as crystal plasticity (CP), can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e. mesoscale) models. The procedure to generate and extract the relevant information is however typically complex and ad hoc, involving decision and intervention by domain experts, leading to long development times. In this study, we develop a principled approach for calibration of continuum-scale models using lower scale information by representing a CP flow rule as a Gaussian process model. This representation allows for efficient parameter space exploration, guided by the uncertainty embedded in the model through a process known as Bayesian optimization (BO). We demonstrate a semi-autonomous BO loop which instantiates discrete dislocation dynamics simulations whose initial conditions are automatically chosen to optimize the uncertainty of a model CP flow rule. Our self-guided computational pipeline efficiently generated a dataset and corresponding model whose error, uncertainty, and physical feature sensitivities were validated with comparison to an independent dataset four times larger, demonstrating a valuable and efficient active learning implementation readily transferable to similar material systems.
36 MATERIALS SCIENCE↗
Carbon monoxide measurement in the global atmospheric sampling program
The carbon monoxide measurement system used in the NASA Global Atmospheric Sampling Program (GASP) is described. The system used a modified version of a commercially available infrared absorption analyzer. The modifications increased the sensitivity of the analyzer to 1 ppmv full scale, with a limit of detectability of 0.02 ppmv. Packaging was modified for automatic, unattended operation in an aircraft environment. The GASP system is described along with analyzer operation, calibration procedures, and measurement errors. Uncertainty of the CO measurement over a 2-year period ranged from + or - 3 to + or - 13 percent of reading, plus an error due to random fluctuation of the output signal + or - 3 to + or - 15 ppbv.
Dudzinski, T. J.↗
Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane
Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β -hydroperoxyalkyl radicals ( β -˙QOOH) or from reactions of HOÓ with alkenes. Ethyloxirane is one of four alkyl-substituted cyclic ether isomers produced as an intermediate from n -butane oxidation. While rate coefficients for β -˙QOOH → ethyloxirane + ÓH are reported extensively, subsequent reaction mechanisms of the cyclic ether are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe ethyloxirane consumption by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. Here we provide fundamental insight on reaction mechanisms of ethyloxirane in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred from the detection of products during chlorine atom-initiated oxidation experiments using multiplexed photoionization mass spectrometry conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, calculations of stationary point energies were conducted using the ccCA-PS3 composite method on ˙R + O 2 potential energy surfaces for the four ethyloxiranyl radical isomers, which produced barrier heights for 24 reaction pathways. In addition to products from ˙QOOH → cyclic ether + ÓH and ˙R + O 2 → conjugate alkene + HOÓ, both of which were significant pathways and are prototypical to alkane oxidation, other species were identified from ring-opening of both ethyloxiranyl and ˙QOOH radicals. The latter occurs when the unpaired electron is localized on the ether group, causing the initial ˙QOOH structure to ring-open and form a resonance-stabilized ketohydroperoxide-type radical. The present work provides the first analysis of ethyloxirane oxidation chemistry, which reveals that consumption pathways are complex and may require an expansion of submechanisms to increase the fidelity of chemical kinetics mechanisms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis -23-Dimethyloxirane and trans -23-Dimethyloxirane.
Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β-hydroperoxyalkyl radicals (β-˙QOOH) or from reactions of HÒO with alkenes. The cis- and trans-isomers of 2,3-dimethyloxirane are intermediates of n-butane oxidation, and while rate coefficients for β-˙QOOH → 2,3-dimethyloxirane + OH are reported extensively, subsequent reaction mechanisms of the cyclic ethers are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe the consumption of 2,3-dimethyloxirane by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. The present research examines the isomerdependence of 2,3-dimethyloxirane reaction mechanisms in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred via the detection of products from Cl-initiated oxidation of both cis-2,3-dimethyloxirane and trans-2,3-dimethyloxirane using multiplexed photoionization mass spectrometry (MPIMS). The experiments were conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, the enthalpies of stationary points on the ˙R + O 2 surfaces were computed at the ccCA-PS3 level of theory. In total, 28 barrier heights were computed on the 2,3-dimethyloxiranylperoxy surfaces. Two notable aspects are low-lying pathways that form resonance-stabilized ketohydroperoxide-type radicals caused by ˙QOOH ring-opening when the unpaired electron is localized adjacent to the ether group, and cis-trans isomerization of ˙R and ˙QOOH radicals, via inversion, which enable reaction pathways otherwise restricted by stereochemistry. Several species were identified in the MPIMS experiments from ring opening of 2,3-dimethyloxiranyl radicals. Neither of the two conjugate alkene isomers prototypical of ˙R + O 2 reactions were detected. Products were also identified from decomposition of ketohydroperoxide-type radicals. The present work provides the first analysis of 2,3-dimethyloxirane oxidation chemistry and reveals that consumption pathways are complex and require the expansion of submechanisms in chemical kinetics mechanisms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mars gravitational field estimation error
The error covariance matrices associated with a weighted least-squares differential correction process have been analyzed for accuracy in determining the gravitational coefficients through degree and order five in the Mars gravitational potential junction. The results are presented in terms of standard deviations for the assumed estimated parameters. The covariance matrices were calculated by assuming Doppler tracking data from a Mars orbiter, a priori statistics for the estimated parameters, and model error uncertainties for tracking-station locations, the Mars ephemeris, the astronomical unit, the Mars gravitational constant (G sub M), and the gravitational coefficients of degrees six and seven. Model errors were treated by using the concept of consider parameters.
Compton, H. R.↗
The TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI). Part III: Simulated Observables - The Return of the Spectrum
The TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI) is a community project that aims to quantify how differences in general circulation models (GCMs) could impact the climate prediction for TRAPPIST-le and, subsequently its atmospheric characterization in transit. Four GCMs have participated in THAI so far: ExoCAM, LMD-Generic, ROCKE-3D and the UM. This paper, focused on the simulated observations, is the third part of a trilogy, following the analysis of two land planet scenarios (part I) and two aquaplanet scenarios (part II). Here, we show a robust agreement between the simulated spectra and the number of transits estimated to detect the land planet atmospheres. For the cloudy aquaplanet ones, a 5-σ detection of CO2 could be achieved in about 10 transits if the atmosphere contains at least 1 bar of CO2. That number can vary by 41- 56% depending on the GCM used to predict the terminator profiles, principally due to differences in the cloud deck altitude, with ExoCAM and LMD-G producing higher clouds than ROCKE-3D and UM. Therefore, for the first time, this work provides "GCM uncertainty error bars" of ~ 50% that need to be considered in future analyses of transmission spectra. We also analyzed the inter-transit variability induced by weather patterns and changes of terminator cloudiness between transits. Its magnitude differs significantly between the GCMs but its impact on the transmission spectra is within the measurement uncertainties. THAI has demonstrated the importance of model intercomparison for exoplanets and also paved the way for a larger project to develop an intercomparison meta-framework, namely the Climates Using Interactive Suites of Intercomparisons Nested for Exoplanet Studies (CUISINES).
Exoplanet atmospheres↗
Probing O 2 -dependence of cyclopentyl reactions via isomer-resolved speciation
Modeling chemical kinetics relevant to low-temperature combustion requires complete description of reactions involving critical species such as hydroperoxyalkyl radicals, Q̇OOH, which undergo competing unimolecular reactions and bimolecular reactions with O 2 . The balance of flux across the two pathways affects rates of chain-branching and depends on temperature, pressure, and oxygen concentration. Accordingly, the influence of [O 2 ] on product formation from alkyl + O 2 reactions and the subsequent fate of Q̇OOH and related products is central to the development of an accurate chemical kinetics mechanism. Furthermore, chemical reactions consuming Q̇OOH-mediated species are often simplified to such a degree that mechanism truncation error (uncertainty derived from incomplete reaction networks) becomes significant.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The influence of tracking station location uncertainties on satellite orbit errors
Tracking station location uncertainties studied for effect on root-mean-square errors in spacecraft position and velocity
ROOT-MEAN-SQUARE ERROR↗