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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.

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At least 361 records · Page 20

Challenges in quantifying unparameterized spatial uncertainties in deep geologic repositories for nuclear waste

Spatially heterogeneous uncertainties are prevalent in geophysical modeling applications, such as probabilistic post-closure performance assessment (PA) of deep geologic repositories for nuclear waste. Such uncertainties are often highly influential to model outputs, so it is desirable to identify the most important mechanisms by which they influence model predictions. However, these uncertainties are often unparameterized in the sense that there is no set of parameters that can be specified to yield a particular realization of the uncertainty. Additionally, the uncertainty is not intrinsically endowed with a parameterization that captures a realization’s mechanistic influence on model outputs. Therefore, in this work we present a novel methodology to develop and assess a set of proxy variables that aim to represent this influence. We show how they can be computed, downselected, and incorporated into the construction of statistical surrogate models mapping model inputs to outputs. We present our methodology in the context of a motivating application problem in deep geologic repository PA and discuss the challenges in capturing the effects of these spatial heterogeneities in uncertainty analyses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Neural chaos: A spectral stochastic neural operator

Building surrogate models for operators with uncertainty quantification capabilities is essential for many engineering applications where randomness–such as variability in material properties, boundary conditions, and initial conditions–is unavoidable. Polynomial Chaos Expansion (PCE) is widely recognized as a go-to method for constructing stochastic surrogates in both intrusive and non-intrusive ways, and it has recently been used in the context of operator learning. However, its application becomes challenging for complex or high-dimensional processes, as achieving accuracy requires higher-order polynomials, which can increase computational demand and/or the risk of overfitting. Furthermore, PCE requires specialized treatments to manage random variables that are not independent, and these treatments may be problem-dependent or may fail with increasing complexity. Here, in this work, we adopt the same formalism as the spectral expansion used in PCE; however, we replace the classical polynomial basis functions with neural network (NN) basis functions to leverage their expressivity. To achieve this, we propose an algorithm that identifies NN-parameterized basis functions in a purely data-driven manner, without any prior assumptions about the joint distribution of the random variables involved, whether independent or dependent, or about their marginal distributions. The proposed algorithm identifies each NN-parameterized basis function sequentially, ensuring they are orthogonal with respect to the data distribution. The basis functions are constructed directly on the joint stochastic variables without requiring a tensor product structure or assuming independence of the random variables. This approach may offer greater flexibility for complex stochastic models, while simplifying implementation compared to the tensor product structures typically used in PCE to handle random vectors. This is particularly advantageous given the current state of open-source packages, where building and training neural networks can be done with just a few lines of code and extensive community support. We demonstrate the effectiveness of the proposed scheme through several numerical examples of varying complexity and provide comparisons with classical PCE.

Polynomial chaos expansion↗

Vibroacoustic Tailoring of a Rod-Stiffened Composite Fuselage Panel with Multidisciplinary Considerations

An efficient multi-objective design tailoring procedure seeking to improve the vibroacoustic performance of a fuselage panel while maintaining or reducing weight is presented. The structure considered is the pultruded rod stitched efficient unitized structure, a highly integrated composite structure concept designed for a noncylindrical, next-generation flight vehicle fuselage. Modifications to a baseline design are evaluated within a six-parameter design space including spacing, flange width, and web height for both frame and stringer substructure components. The change in sound power radiation attributed to a design change is predicted using finite-element models sized and meshed for analyses in the 500 Hz, 1 kHz, and 2 kHz octave bands. Three design studies are carried out in parallel while considering a diffuse acoustic field excitation and two types of turbulent boundary-layer excitation. Kriging surrogate models are used to reduce the computational costs of resolving the vibroacoustic and weight objective Pareto fronts. The resulting Pareto optimal designs are then evaluated under a static pressurization ultimate load to assess structural strength and stability. Results suggest that choosing alternative configurations within the considered design space can reduce weight and improve vibroacoustic performance without compromising strength and stability of the structure under the static load condition considered, but the tradeoffs are significantly influenced by the spatial characteristics of the assumed excitation field.

Allen, Albert R.↗

Bayesian optimization algorithms for accelerator physics

Accelerator physics relies on numerical algorithms to solve optimization problems in online accelerator control and tasks such as experimental design and model calibration in simulations. The effectiveness of optimization algorithms in discovering ideal solutions for complex challenges with limited resources often determines the problem complexity these methods can address. The accelerator physics community has recognized the advantages of Bayesian optimization algorithms, which leverage statistical surrogate models of objective functions to effectively address complex optimization challenges, especially in the presence of noise during accelerator operation and in resource-intensive physics simulations. In this review article, we offer a conceptual overview of applying Bayesian optimization techniques toward solving optimization problems in accelerator physics. We begin by providing a straightforward explanation of the essential components that make up Bayesian optimization techniques. We then give an overview of current and previous work applying and modifying these techniques to solve accelerator physics challenges. Finally, we explore practical implementation strategies for Bayesian optimization algorithms to maximize their performance, enabling users to effectively address complex optimization challenges in real-time beam control and accelerator design. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

Orthorhombic Structures as Inorganic Halide Perovskite Models for High-Throughput DFT Investigations

Although high-symmetry Pm-3m space group cubic models are computationally efficient for high-throughput density functional theory (DFT) calculations of inorganic ternary (ABX 3 ) halide perovskites (HPs), they frequently predict band gaps (E g ) that disagree with experiment. Conversely, while low-symmetry cubic polymorphous networks (PN) comprised of 160 to 320 atoms incur significantly greater computational cost, they predict E g ’s that are more closely aligned with experiment. Here, in this study, we compare the DFT total energies and E g ’s predicted by four high-symmetry structure models (Pnma orthorhombic, R3m trigonal, P4/mbm tetragonal, and Pm-3m cubic) to cubic PNs for 5 experimentally characterized ternary HPs and find that the orthorhombic model computes Eg’s with the smallest MAD of 0.23 eV relative to the PNs. Pair distribution functions and DFT-computed total energies show that octahedral tilting, which is present in the 20-atom orthorhombic and 160-atom cubic PN models but not in the 5-atom cubic models, stabilizes all 5 compositions in our benchmarking set. We also find that imposing PN constraints when generating and optimizing these orthorhombic structures by fixing the unit cell lattice vectors and displacing the atoms prior to ionic relaxation with DFT, which we call the orthorhombic surrogate model (OSM), lowers the MAD of E g predictions to 0.09 eV. Our OSM predicts the PN band gaps of an additional 95 theoretical inorganic ternary HPs with MAD of 0.08 eV, supporting its usage in high-throughput DFT investigations to closely estimate PN band gaps with much less computational expense.

14 SOLAR ENERGY↗

Multitask methods for predicting molecular properties from heterogeneous data

Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density functional theory (DFT) data. We report that multitask surrogates can predict at CC-level accuracy with a reduction in data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange–correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures—including the full disparity between the different levels of fidelity—than existing kernel approaches based on Δ-learning although we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.

Chemistry↗

Variance Decomposition of MEDLI2 Reconstructed Heating Using Neural Networks

The Mars Entry, Descent, and Landing Instrumentation (MEDLI2) sensor suite collected data during entry of the Mars 2020 Perseverance rover into Mars’ atmosphere. This suite included a network of MEDLI2 Instrumented Sensor Plugs (MISPs). Each MISP was comprised of a cylinder made of Thermal Protection System (TPS) material with 1-3 embedded thermocouples (TCs), and it was flush mounted into the heatshield or backshell. Data from these in-depth TCs were used to reconstruct the aeroheating environment of the vehicle throughout entry. Surface heating was posed as an inverse problem, with the goal of estimating the surface heating by minimizing an objective function of the difference between MISP temperature measurements during flight and the temperature predictions derived from the Fully Implicit Ablation and Thermal response (FIAT) program. Given an aerothermal environment, FIAT calculates the material response and provides in-depth temperatures throughout the TPS material. To achieve the reverse, an internal tool called FIAT_Opt runs through multiple different environments until the output temperature at the TC depth closely matches the flight data. 95% confidence intervals on the reconstructed surface heating were obtained using Monte Carlo analysis, in which uncertainties in the thermocouple depth and the TPS material properties (e.g., density, thermal conductivity, heat capacity, emissivity) based on flight-lot material testing were included. A variance decomposition method using Sobol indices was employed to assess the sensitivity of the reconstructed peak heating to the TC placement and material property uncertainties. Variance decomposition was found to require tens of thousands of FIAT_Opt runs in order for the Sobol indices to converge. With a single FIAT_Opt run taking on the order of 40 minutes, the required number of computations would take months to complete, even if using multiple CPUs. To mitigate this problem, three machine learning models (ridge regression with cross-validation, random forest regression, and a deep neural network) were trained and tested using the 2000 Monte Carlo runs that were already completed. A subset of 1600 runs were used to train the model (i.e., training set), while the remaining 400 runs were used as the test set. The predictions from the deep neural network (DNN) on the test set showed nearly perfect agreement to the actual values computed with FIAT_Opt (R2 > 0.99). Using the DNN as a surrogate model, the variance decomposition using 50,000 runs was completed within minutes. The resulting Sobol indices showed that the reconstructed peak surface heating was most sensitive to the uncertainties in the thermal conductivity (ST = 0.37) and heat capacity (ST = 0.26). This method can be leveraged to provide requirements for material property measurements needed to improve the accuracy of surface heating prediction and ultimately lead to the reduction of design margins in the future. This presentation will include background on the MEDLI2 suite; the method used for inverse heating estimation; the way that material property uncertainties were accounted for using Monte Carlo analysis; a brief background on variance decomposition; the motivation for using machine learning in this context; how a neural network was trained on the data to enable variance decomposition in a fraction of the time; and the variance decomposition results for one of the MISPs.

Hannah Alpert↗

Latent space mapping: Revolutionizing predictive models for divertor plasma detachment control

The inherent complexity of boundary plasma, characterized by multi-scale and multi-physics challenges, has historically restricted high-fidelity simulations to scientific research due to their intensive computational demands. Consequently, routine applications such as discharge control and scenario development have relied on faster but less accurate empirical methods. This work introduces DivControlNN, a novel machine-learning-based surrogate model designed to address these limitations by enabling quasi-real-time predictions (i.e., ~ 0.2 ms) of boundary and divertor plasma behavior. Trained on over 70,000 2D UEDGE simulations from KSTAR tokamak equilibria, DivControlNN employs latent space mapping to efficiently represent complex divertor plasma states, achieving a computational speed-up of over 10 8 compared to traditional simulations while maintaining a relative error below 20% for key plasma property predictions. During the 2024 KSTAR experimental campaign, a prototype detachment control system powered by DivControlNN successfully demonstrated detachment control on its first attempt, even for a new tungsten divertor configuration and without any fine-tuning. These results highlight the transformative potential of DivControlNN in overcoming diagnostic challenges in future fusion reactors by providing fast, robust, and reliable predictions for advanced integrated control systems.

Artificial neural networks↗

Uncertainty Quantification of a Rotorcraft Conceptual Sizing Toolsuite

A computational framework to support the quantification of system uncertainties and sensitivities for rotorcraft applications is presented using the NASA Design and Analysis of Rotorcraft (NDARC) conceptual sizing tool. A 90 passenger conceptual tiltrotor configuration was used for case demonstration in the modeling of uncertainties in NDARCs emission module. A non-intrusive forward propagation uncertainty quantification approach was applied to ensemble simulations using a Monte Carlo methodology with stratified Latin hypercube sampling. An off-the-shelf software, DAKOTA, which supports trade studies and design space exploration, including optimization, surrogate modeling and uncertainty analysis was used to address the research goals. A toolsuite was further developed incorporating DAKOTA with automated design processes and methods using function wrappers to execute program routines including support for data post-processing. Uncertainties in rotorcraft emissions modeling using the Average Temperature Response metric for a set mission profile were studied. It was shown that for the current study, using the base-line best estimate modeling parameters for the Average Temperature Response metric, NDARC under-estimates the effects of emissions when compared with results from Monte Carlo simulations. A global sensitivity analysis was further undertaken to quantify the contribution of the various emission species on output sensitivity, hence uncertainty. The work demonstrates that the developed toolsuite is robust and will support the quantification of system uncertainties and sensitivities in future rotorcraft design efforts.

Rotorcraft↗

A deep learning-based Bayesian framework for high-resolution calibration of building energy models

Calibrating building energy models (BEMs), i.e., closing discrepancy between modeling and field measurements, is of significance to support its applications in building sustainability and resilience analysis. However, as being widely used in practice, current Bayesian calibration is mostly performed in low-resolution (annual or monthly), instead of high-resolution (hourly or sub-hourly), which is crucial to support emerging BEM applications, such as building-renewable energy integration (demand response) and smart control. This is attributable to the gaps in current Bayesian calibration process, including (1) difficulty in supporting reliable high-resolution calibration with over-parameterization and multi-solution issues, (2) inadequacy of meta-model to capture temporal building dynamics in high-resolution, and (3) excessive computational burdens of covariance matrix calculation in Bayesian inference. Therefore, to close these gaps, this research proposes a novel deep learning-based Bayesian calibration framework, involving pre-calibration mechanism, Long Short-Term Memory as surrogate models, and simplified covariance matrix calculation, to calibrate BEMs in high temporal resolution (i.e., hourly) with enhanced accuracy and computational efficiency. Finally, the case study demonstrates its effectiveness to match modeling outcomes with measurements and realize CV-RMSE of < 30 % and NMBE of < 6 % in hourly resolution, as well as a significant reduction of calibration time (by > 99 %, from > 600 h to ~ 1.5 h).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Techno-Economic Evaluation of Electrified Vehicle Options in Drayage Fleets

The electrification of drayage fleets offers potential economic and operational benefits, but the financial viability of electrified vehicles remains sensitive to battery cost, energy price, and fleet usage patterns. While total cost of ownership (TCO) is a useful benchmark, fleet operators and investors are equally concerned with investment performance metrics such as payback period (PB) and Internal Rate of Return (IRR), which better reflect financial risks and investment return timelines. This study develops a unified techno-economic framework that jointly evaluates TCO, PB, and IRR to determine when electrified trucks become cost-effective alternatives to diesel trucks. Building on a previously developed cost modeling tool and using real-world telematics data from a Class 8 drayage fleet at the Port of Savannah, the analysis incorporates projected battery cost trajectories, electricity and diesel price trends, vehicle efficiency improvements, and multiple battery capacities. Parameter ranges reflect widely cited projections and observed drayage-duty-cycle variability. A surrogate-modeling method approximates economic performance across thousands of battery cost–electricity price combinations, enabling high-resolution identification of conditions that achieve TCO parity, acceptable PB thresholds, and target IRR levels. Additionally, the study estimates the evolving share of the fleet that can feasibly electrify over time under multiple economic metrics. This integrated framework offers a novel, data-driven approach to inform risk-aware decision-making for fleet electrification and supports investment planning under evolving cost and operational conditions.

Sun, Ruixiao [ORNL] (ORCID:0000000341768676)↗

Neural network-based model of galaxy power spectrum: fast full-shape galaxy power spectrum analysis

ABSTRACT We present a neural network-based emulator for the galaxy redshift-space power spectrum that enables several orders of magnitude acceleration in the galaxy clustering parameter inference, while preserving 3$\sigma$ accuracy better than 0.5 per cent up to $k_{\mathrm{max}}$ = 0.25 $\, h\text{Mpc}^{-1}$ within Lambda-cold dark matter ($\Lambda$CDM) and around 0.5 per cent $w_0$–$w_a$CDM. Our surrogate model only emulates the galaxy bias-invariant terms of one-loop perturbation theory predictions, these terms are then combined analytically with galaxy bias terms, counter-terms, and stochastic terms in order to obtain the non-linear redshift-space galaxy power spectrum. This allows us to avoid any galaxy bias prescription in the training of the emulator, which makes it more flexible. Moreover, we include the redshift $z \in [0,1.4]$ in the training which further avoids the need for re-training the emulator. We showcase the performance of the emulator in recovering the cosmological parameters of $\Lambda$CDM by analysing the suite of 25 AbacusSummit simulations that mimic the Dark Energy Spectroscopic Instrument luminous red galaxies at $z=0.5$ and 0.8, together as the emission line galaxies at $z=0.8$. We obtain similar performance in all cases, demonstrating the reliability of the emulator for any galaxy sample at any redshift in $0 \lt z \lt 1.4$. We will make our emulator public at github repository.

Trusov, Svyatoslav (ORCID:0000000224146720)↗

High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling

We introduce a novel semi-supervised learning approach, named Teacher-Student Bayesian Optimization (TSBO ), integrating the teacher-student paradigm into BO to minimize expensive labeled data queries for the first time. TSBO incorporates a teacher model, an unlabeled data sampler, and a student model. The student is trained on unlabeled data locations generated by the sampler, with pseudo labels predicted by the teacher. The interplay between these three components implements a unique selective regularization to the teacher in the form of student feedback. This scheme enables the teacher to predict high-quality pseudo labels, enhancing the generalization of the GP surrogate model in the search space. To fully exploit TSBO , we propose two optimized unlabeled data samplers to construct effective student feedback that well aligns with the objective of Bayesian optimization. Furthermore, we quantify and leverage the uncertainty of the teacher-student model for the provision of reliable feedback to the teacher in the presence of risky pseudo-label predictions. TSBO demonstrates significantly improved sample-efficiency in several global optimization tasks under tight labeled data budgets. The implementation is available at https://github.com/reminiscenty/TSBO-Official.

Yin, Yuxuan↗

Selection of Thermal Worst-Case Orbits via Modified Efficient Global Optimization

Efficient Global Optimization (EGO) was used to select orbits with worst-case hot and cold thermal environments for the Stratospheric Aerosol and Gas Experiment (SAGE) III. The SAGE III system thermal model changed substantially since the previous selection of worst-case orbits (which did not use the EGO method), so the selections were revised to ensure the worst cases are being captured. The EGO method consists of first conducting an initial set of parametric runs, generated with a space-filling Design of Experiments (DoE) method, then fitting a surrogate model to the data and searching for points of maximum Expected Improvement (EI) to conduct additional runs. The general EGO method was modified by using a multi-start optimizer to identify multiple new test points at each iteration. This modification facilitates parallel computing and decreases the burden of user interaction when the optimizer code is not integrated with the model. Thermal worst-case orbits for SAGE III were successfully identified and shown by direct comparison to be more severe than those identified in the previous selection. The EGO method is a useful tool for this application and can result in computational savings if the initial Design of Experiments (DoE) is selected appropriately.

Moeller, Timothy M.↗

Thinking Bayesian for plasma physicists

Bayesian statistics offers a powerful technique for plasma physicists to infer knowledge from the heterogeneous data types encountered. To explain this power, a simple example, Gaussian Process Regression, and the application of Bayesian statistics to inverse problems are explained. The likelihood is the key distribution because it contains the data model, or theoretic predictions, of the desired quantities. By using prior knowledge, the distribution of the inferred quantities of interest based on the data given can be inferred. Because it is a distribution of inferred quantities given the data and not a single prediction, uncertainty quantification is a natural consequence of Bayesian statistics. The benefits of machine learning in developing surrogate models for solving inverse problems are discussed, as well as progress in quantitatively understanding the errors that such a model introduces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Harnessing the power of gradient-based simulations for multi-objective optimization in particle accelerators

Abstract Particle accelerator operation requires simultaneous optimization of multiple objectives. Multi-objective optimization (MOO) is particularly challenging due to trade-offs between the objectives. Evolutionary algorithms, such as genetic algorithms (GAs), have been leveraged for many optimization problems, however, they do not apply to complex control problems by design. This paper demonstrates the power of differentiability for solving MOO problems in particle accelerators using a deep differentiable reinforcement learning (DDRL) algorithm. We compare the DDRL algorithm with model-free reinforcement learning (MFRL), GA, and Bayesian optimization (BO) for simultaneous optimization of heat load and trip rates in the continuous electron beam accelerator facility. The underlying problem enforces strict constraints on both individual states and actions as well as cumulative (global) constraints on energy requirements of the beam. Using historical accelerator data, we develop a physics-based surrogate model which is differentiable and allows for back-propagation of gradients. The results are evaluated in the form of a Pareto-front with two objectives. We show that the DDRL outperforms MFRL, BO, and GA on high dimensional problems.

43 PARTICLE ACCELERATORS↗

GrainGNN: A dynamic graph neural network for predicting 3D grain microstructure

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Here, currently such ensemble simulations are prohibitively expensive and surrogates are necessary.In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron.We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80%–90% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150×–2000× for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.

36 MATERIALS SCIENCE↗

Data-Driven Modeling and Correction of Vehicle Dynamics

We develop a data-driven framework for learning and correcting nonautonomous vehicle dynamics. Physics-based vehicle models are often simplified for tractability and therefore exhibit inherent model-form uncertainty, motivating the need for data-driven correction. Moreover, nonautonomous dynamics are governed by time-dependent control inputs, which pose challenges in learning predictive models directly from temporal snapshot data. To address these, we reformulate the vehicle dynamics via a local parameterization of the time-dependent inputs, yielding a modified system composed ofa sequence of local parametric dynamical systems. Here, we approximate these parametric systems using two complementary approaches. First, we employ the dimension reduction and interpolation in parameter space (DRIPS) methodology to construct efficient linear surrogate models, equipped with lifted observable spaces and manifold-based operator interpolation. This enables data-efficient learning of vehicle models whose dynamics admit accurate linear representations in the lifted spaces. Second, for more strongly nonlinear systems, we employ flow map learning (FML), a deep neural network (DNN) approach that approximates the parametric evolution map without requiring special treatment of nonlinearities. We further extend FML with a transfer-learning-based model correction procedure, enabling the correction of misspecified prior models using only a sparse set of high-fidelity or experimental measurements, without assuming a prescribed form for the correction term. Through a suite of numerical experiments on unicycle, simplified bicycle, and slip-based bicycle models, we demonstrate that DRIPS offers robust and highly data-efficient learning of nonautonomous vehicle dynamics, while FML provides expressive nonlinear modeling and effective correction of model-form errors under severe data scarcity.

data-driven modeling↗