Publications

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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.

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This report presents the results of a collaborative effort under the Verification, Validation, and Uncertainty Quantification (VVUQ) thrust area of the North American Energy Resilience Model (NAERM) program. The goal of the effort described in this report was to integrate the Dakota software with the NAERM software framework to demonstrate sensitivity analysis of a co-simulation for NAERM.

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Network modeling is a powerful tool to enable rapid analysis of complex systems that can be challenging to study directly using physical testing. Two approaches are considered: emulation and simulation. The former runs real software on virtualized hardware, while the latter mimics the behavior of network components and their interactions in software. Although emulation provides an accurate representation of physical networks, this approach alone cannot guarantee the characterization of the system under realistic operative conditions. Operative conditions for physical networks are often characterized by intrinsic variability (payload size, packet latency, etc.) or a lack of precise knowledge regarding the network configuration (bandwidth, delays, etc.); therefore uncertainty quantification (UQ) strategies should be also employed. UQ strategies require multiple evaluations of the system with a number of evaluation instances that roughly increases with the problem dimensionality, i.e., the number of uncertain parameters. It follows that a typical UQ workflow for network modeling based on emulation can easily become unattainable due to its prohibitive computational cost. In this paper, a multifidelity sampling approach is discussed and applied to network modeling problems. The main idea is to optimally fuse information coming from simulations, which are a low-fidelity version of the emulation problem of interest, in order to decrease the estimator variance. By reducing the estimator variance in a sampling approach it is usually possible to obtain more reliable statistics and therefore a more reliable system characterization. Several network problems of increasing difficulty are presented. For each of them, the performance of the multifidelity estimator is compared with respect to the single fidelity counterpart, namely, Monte Carlo sampling. For all the test problems studied in this work, the multifidelity estimator demonstrated an increased efficiency with respect to MC.

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This report summarizes work done under the Verification, Validation, and Uncertainty Quantification (VVUQ) thrust area of the North American Energy Resilience Model (NAERM) Program. The specific task of interest described in this report is focused on sensitivity analysis of scenarios involving failures of both wind turbines and thermal generators under extreme cold-weather temperature conditions as would be observed in a Polar Vortex event.

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Determining a process–structure–property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials design are often considered in the context of process–property linkage by bypassing the materials structure, or in the context of structure–property linkage as in microstructure-sensitive design problems. However, there is a lack of research effort in studying materials design problems in the context of process–structure linkage, which has a great implication in reverse engineering. In this work, given a target microstructure, we propose an active learning high-throughput microstructure calibration framework to derive a set of processing parameters, which can produce an optimal microstructure that is statistically equivalent to the target microstructure. The proposed framework is formulated as a noisy multi-objective optimization problem, where each objective function measures a deterministic or statistical difference of the same microstructure descriptor between a candidate microstructure and a target microstructure. Furthermore, to significantly reduce the physical waiting wall-time, we enable the high-throughput feature of the microstructure calibration framework by adopting an asynchronously parallel Bayesian optimization by exploiting high-performance computing resources. Case studies in additive manufacturing and grain growth are used to demonstrate the applicability of the proposed framework, where kinetic Monte Carlo (kMC) simulation is used as a forward predictive model, such that for a given target microstructure, the target processing parameters that produced this microstructure are successfully recovered.

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As part of the Department of Energy response to the novel coronavirus pandemic of 2020, a modeling effort was sponsored by the DOE Office of Science. One task of this modeling effort at Sandia was to develop a model to predict medical resource needs given various patient arrival scenarios. Resources needed include personnel resources (nurses, ICU nurses, physicians, respiratory therapists), fixed resources (regular or ICU beds and ventilators), and consumable resources (masks, gowns, gloves, face shields, sedatives). This report documents the uncertainty analysis that was performed on the resource model. The uncertainty analysis involved sampling 26 input parameters to the model. The sampling was performed conditional on the patient arrival streams that also were inputs to the model. These patient arrival streams were derived from various epidemiology models and had a significant effect on the projected resource needs. In this report, we document the sampling approach, the parameter ranges used, and the computational workflow necessary to perform large-scale uncertainty studies for every county and state in the United States.

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