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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 1,801 records · Page 100

Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformers

Microstructure control via additive manufacturing has enormous potential as manufacturers, materials scientists, and designers alike seek to exploit novel fabrication technologies to improve component performance. Recent works have demonstrated the feasibility of producing materials with controlled microstructures across various length scales. However, the experimental approach towards exploring the process-structure space can be laborious and costly. This is particularly true if also considering scan pattern optimization which is well suited for processes such as powder bed fusion electron beam melting. In this work we propose an approach for encoding additive manufacturing layer-wise thermal response signatures using self-supervised representation learning. Thermal simulations from a reduced order model are utilized to estimate the spatiotemporal response during printing. A machine learning framework, using video-transformers, is utilized to efficiently distill spatiotemporal patterns into a compact latent space representation. This latent state representation encodes the relevant physics which is then utilized to establish a data-driven process-structure model for an additively manufactured Ni-based superalloy. In conclusion, the proposed methodology could potentially be used towards in-situ process monitoring, scan pattern experimental design, and component qualification.

97 MATHEMATICS AND COMPUTING↗

Separable shape tensors for aerodynamic design

Airfoil shape design is a classical problem in engineering and manufacturing. In this work, we combine principled physics-based considerations for the shape design problem with modern computational techniques using a data-driven approach. Modern and traditional analyses of two-dimensional (2D) and three-dimensional (3D) aerodynamic shapes reveal a flow-based sensitivity to specific deformations that can be represented generally by affine transformations (rotation, scaling, shearing, and translation). We present a novel representation of shapes that decouples affine-style deformations over a submanifold and a product submanifold principally of the Grassmannian. As an analytic generative model, the separable representation, informed by a database of physically relevant airfoils, offers: (i) a rich set of novel 2D airfoil deformations not previously captured in the data, (ii) an improved low-dimensional parameter domain for inferential statistics informing design/manufacturing, and (iii) consistent 3D blade representation and perturbation over a sequence of nominal 2D shapes.

42 ENGINEERING↗

Conditional deep surrogate models for stochastic, high-dimensional, and multi-fidelity systems

Here, we present a probabilistic deep learning methodology that enables the construction of predictive data-driven surrogates for stochastic systems. Leveraging recent advances in variational inference with implicit distributions, we put forth a statistical inference framework that enables the end-to-end training of surrogate models on paired input–output observations that may be stochastic in nature, originate from different information sources of variable fidelity, or be corrupted by complex noise processes. The resulting surrogates can accommodate high-dimensional inputs and outputs and are able to return predictions with quantified uncertainty. Furthermore, the effectiveness our approach is demonstrated through a series of canonical studies, including the regression of noisy data, multi-fidelity modeling of stochastic processes, and uncertainty propagation in high-dimensional dynamical systems.

97 MATHEMATICS AND COMPUTING↗

Evaluating performance of different generative adversarial networks for large-scale building power demand prediction

We report as an unsupervised-learning data-driven model, Generative Adversarial Networks (GANs) have recently attracted a lot of attention for various applications. There is potential to apply GANs for large-scale building power demand prediction, which is needed for power grid operation. However, there are many GAN variations and it is unclear which GAN is suitable for this application. To answer this question, this paper identifies five promising GANs (Original GAN, cGAN, SGAN, InfoGAN, and ACGAN) and evaluates their performance for predicting building power demand at a large scale. Physics-based building energy models are developed to generate training and reference data. A new evaluation indicator that combines accuracy and reproducibility is proposed to evaluate the performance of different GANs in predicting building power demand. The results show that SGAN and InfoGAN are not suitable because they cannot control the number of generated building samples for different building types. The prediction performance among the Original GAN, cGAN, and ACGAN can vary depending on training sample sizes and number of building types. If the training sample size is sufficiently large, Original GAN and cGAN can predict building power demand more accurately than ACGAN with the same number of samples. If training samples are limited, Original GAN provides better accuracy than cGAN and ACGAN. When the number of building types increase, the prediction accuracy increases for cGAN, decreases for ACGAN, and remains the same for Original GAN. As a result, cGAN and Original GAN are recommended for large-scale building power demand prediction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hybrid Modeling in the Era of Smart Manufacturing

Smart manufacturing (SM) is a new paradigm that allows manufacturing to enter its fourth revolution by exploiting state-of-the art sensing, communication and computation as the Industrial Internet of Things (IioT). Via the use of high-performance computing and advanced modeling, SM aims to improve the flexibility and adaptability of manufacturing. This paper addresses this trend by reviewing the combined use of data-driven and knowledge-enabled hybrid models (HM), and discusses how such techniques seamlessly fit in the SM platform. Furthermore, a discussion of the new paradigms of HM enabled by the SM platform is given, highlighting their importance in future large-scale applications of the SM platform.

42 ENGINEERING↗

In Situ Insights into Cathode Calcination for Predictive Synthesis: Kinetic Crystallization of LiNiO 2 from Hydroxides

Abstract Calcination is a solid‐state synthesis process widely deployed in battery cathode manufacturing. However, its inherent complexity associated with elusive intermediates hinders the predictive synthesis of high‐performance cathode materials. Here, correlative in situ X‐ray absorption/scattering spectroscopy is used to investigate the calcination of nickel‐based cathodes, focusing specifically on the archetypal LiNiO 2 from Ni(OH) 2 . Combining in situ observation with data‐driven analysis reveals concurrent lithiation and dehydration of Ni(OH) 2 and consequently, the low‐temperature crystallization of layered LiNiO 2 alongside lithiated rocksalts. Following early nucleation, LiNiO 2 undergoes sluggish crystallization and structural ordering while depleting rocksalts; ultimately, it turns into a structurally‐ordered layered phase upon full lithiation but remains small in size. Subsequent high‐temperature sintering induces rapid crystal growth, accompanied by undesired delithiation and structural degradation. These observations are further corroborated by mesoscale modeling, emphasizing that, even though calcination is thermally driven and favors transformation towards thermodynamically equilibrium phases, the actual phase propagation and crystallization can be kinetically tuned via lithiation, providing freedom for structural and morphological control during cathode calcination.

36 MATERIALS SCIENCE↗

Residuals-based distributionally robust optimization with covariate information

We consider data-driven approaches that integrate a machine learning prediction model within distributionally robust optimization (DRO) given limited joint observations of uncertain parameters and covariates. Our framework is flexible in the sense that it can accommodate a variety of regression setups and DRO ambiguity sets. We investigate asymptotic and finite sample properties of solutions obtained using Wasserstein, sample robust optimization, and phi-divergence-based ambiguity sets within our DRO formulations, and explore cross-validation approaches for sizing these ambiguity sets. Through numerical experiments, we validate our theoretical results, study the effectiveness of our approaches for sizing ambiguity sets, and illustrate the benefits of our DRO formulations in the limited data regime even when the prediction model is misspecified.

97 MATHEMATICS AND COMPUTING↗

Residuals-based distributionally robust optimization with covariate information

We consider data-driven approaches that integrate a machine learning prediction model within distributionally robust optimization (DRO) given limited joint observations of uncertain parameters and covariates. Our framework is flexible in the sense that it can accommodate a variety of regression setups and DRO ambiguity sets. We investigate asymptotic and finite sample properties of solutions obtained using Wasserstein, sample robust optimization, and phi-divergence-based ambiguity sets within our DRO formulations, and explore cross-validation approaches for sizing these ambiguity sets. Through numerical experiments, we validate our theoretical results, study the effectiveness of our approaches for sizing ambiguity sets, and illustrate the benefits of our DRO formulations in the limited data regime even when the prediction model is misspecified.

97 MATHEMATICS AND COMPUTING↗

Machine learning-guided design of direct methanol fuel cells with a platinum group metal-free cathode

Direct methanol fuel cells (DMFCs) offer a promising solution for clean electricity generation, particularly in small electronics and remote auxiliary power units. However, optimizing their efficiency and performance is challenging due to the complex interactions between various factors. Here, we present a novel approach that integrates experiments with machine learning to model and predict the performance of these fuel cells using atomically dispersed platinum group metal (PGM)-free catalysts at the cathode. Further, our machine learning models, trained on diverse input parameters, allow for the comprehensive optimization of DMFC performance prior to fabrication and testing. Through extensive experimental validation, we demonstrate that this data-driven approach accurately predicts key performance metrics, such as maximum power output and polarization curves. By combining our models with interpretable game-theory methods, we provide deep insights into the factors governing fuel cell performance, ultimately paving the way for the design of scalable and efficient DMFC technologies.

25 ENERGY STORAGE↗

Bottom-up and Top-Down Uncertainty Quantification for Measurements

Several recent papers address improved uncertainty quantification (UQ) for measurements used in nuclear safeguards. This paper reviews progress and presents new results for bottom-up (first principles) and top-down (empirical) UQ for safeguards, where the main quantitative measure of uncertainty is the total measurement error standard deviation (SD), which includes both random and systematic error components. The five main UQ topics addressed here include: (1) impact of making data-driven choices in SD estimation; (2) use of approximate Bayesian computation (ABC) for both bottom-up and top-down UQ; (3) computational calibration; (4) revisions to the guide to the expression of uncertainty in measurement (GUM), and (5) critique of a recently-suggested “Unified Theory of Measurement Errors and Uncertainties.”

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Online Output-Based Inertia Estimation of Modern Power Systems

The overall inertia of modern power systems is drastically impacted by the penetration level of converter-based resources (CBRs). The intermittent output of CBRs and their dependence on the weather conditions affirm the need for a realtime inertia estimation approach. This can help the transmission system operators(TSOs) to be continuously aware of the changes in the system inertia and to take suitable control actions. This paper is a step forward to a totally data-driven framework for power system inertia estimation using the available measurements from the phasor measurement units (PMUs). This inertia estimation is done based on the spectral analysis of the so-called Koopman linear operator. Koopman operator considers the relationship between the system's inertia and its dynamical response to slight disturbances in the load. Simulation results show that Koopman operator can approximate the system behavior in a reconstructed linear space hence inertia constant is estimated accurately.

data-driven↗

A physics-informed multi-agents model to predict thermo-oxidative/hydrolytic aging of elastomers

This paper introduces a novel physics-informed multi-agents constitutive model to propose prediction in quasi-static constitutive behavior of cross-linked elastomer and the loss of mechanical performance during environmental aging. The presented model is used to simulate the effect of single-mechanism chemical aging (i.e. thermal-inducedor hydrolytic aging) on the behavior of the material in this hybrid framework. Those environmental single-mechanism damages change the polymer matrix over time due to massive chain scission, chain formations, and changing the arrangement of molecules in the polymer matrix. Here we propose a data-driven super-constrained machine-learned engine to represent damage in the polymer matrix and capture the changes in material behavior, including its inelastic features such as Mullins effect and permanent set in the course of aging. We have simplified the 3D stress–strain tensor mapping problem into a small number of super-constrained 1D mapping problems by means of a sequential order reduction. An assembly of multiple replicated conditional neural-network learning-agents (L-agents) is trained to systematically simplify the high-dimensional mapping problem into multiple 1D problems, each represented by a different type of agent. Our hybrid framework is designed to capture the effect of deformation history, aging time, and aging temperature. The model is validated with respect to a comprehensive set of experiments specifically designed to benchmark model capabilities and also against available data in the literature. Thermodynamic consistency and frame independency have been verified. Besides acceptable predictive abilities, a significant reduction of computational cost to predict behavior at multiple states of deformation is the most significant feature of this model.

42 ENGINEERING↗

Predicting Gate Conflicts at Charlotte Douglas International Airport Using NASA ATD-2 Fused Data Sources

NASA is conducting the Airspace Technology Demonstration-2 to evaluate an Integrated Arrival, Departure, and Surface (IADS) traffic management system. The IADS system is powered by real-time System Wide Information Management feeds which provide an accurate and high fidelity view of the lifecycle of a flight. This data can be leveraged to drive efficiencies in the National Airspace System. For non safety critical applications there is opportunity for third party service providers to offer this type of data-driven prediction service in near real-time. This paper investigates the gate conflict prediction problem as a concrete use case which could help drive efficiencies. We model gate conflicts as a regression problem and describe the iterative process of model building, model validation, and evaluation used to assess the efficacy of our approach. We quantify our predictive accuracy and identify paths for improvement. Through this iterative process we hope to evolve our models and methods to a near real-time prediction service.

Airspace Technology Demonstration 2↗

Stochastic Verification by Analysis for Autonomous Systems Management Architecture (ASMA)

The Gateway Vehicle Systems Manager (VSM) is the top-level of a distributed, hierarchical software control system. VSM is data-driven and will make decisions related to mission, fault, resource management and vehicle control. These attributes combined with a high degree of autonomy make it susceptible to emergent behavior. In order to achieve the high level of confidence needed in this critical system, the VSM team has developed a multifaceted verification strategy employing traditional verification techniques, simulation, model checking, and runtime verification. Individual algorithms are verified using conventional testing and model checking using assume-guarantee contracts. A discrete event-based simulation approach is being developed to verify timelines. This presentation describes an enhancement to the verification approach using analysis to enhance system robustness by detecting and resolving the potential for emergent behavior. The verification by analysis employs a Software in the Loop (SITL) environment with real flight software executing on emulated processors, simulations of vehicle subsystems, flight dynamics, and human inputs. Since the possible input space and configuration data set are too large for exhaustive testing, a Monte Carlo approach is used to cover feasible scenarios, augmented with corner cases and known higher-risk scenarios. A key problem in using Monte Carlo-based system verification is evaluating test results to ensure that system behavior is correct. The presentation describes the approach the VSM team uses to monitor behavior for compliance with predetermined boundaries and to identify anomalous behavior for further analysis. This presentation describes the multi-level systems approach to verification, and the simulation-based layer that covers the feasible state space: 1. Overview of the Gateway VSM 2. Special challenges due to heterogeneous, hierarchical architecture 3. Modeling and simulation environment using flight software and system simulations 4. Developing input sets to ensure state-space coverage 5. Developing model and data configuration sets to ensure model coverage 6. Interpreting results without predetermined outcomes 7. Lessons learned and future work

Verification and Validation↗

Mesoscale informed parameter estimation through machine learning: A case-study in fracture modeling

Scale bridging is a critical need in computational sciences, where the modeling community has developed accurate physics models from first principles, of processes at lower length and time scales that influence the behavior at the higher scales of interest. However, it is not computationally feasible to incorporate all of the lower length scale physics directly into upscaled models. This is an area where machine learning has shown promise in building emulators of the lower length scale models, which incur a mere fraction of the computational cost of the original higher fidelity models. We demonstrate the use of machine learning using an example in materials science estimating continuum scale parameters by emulating, with uncertainties, complicated mesoscale physics. Additionally, we describe a new framework to emulate the fine scale physics, especially in the presence of microstructures, using machine learning, and showcase its usefulness by providing an example from modeling fracture propagation. Our approach can be thought of as a data-driven dimension reduction technique that yields probabilistic emulators. Our results show well-calibrated predictions for the quantities of interests in a low-strain simulation of fracture propagation at the mesoscale level. Furthermore, on average, we achieve ~10% relative errors on time-varying quantities like total damage and maximum stresses. Successfully replicating mesoscale scale physics within the continuum models is a crucial step towards predictive capability in multi-scale problems.

36 MATERIALS SCIENCE↗

When Machine Learning Meets 2D Materials: A Review

The availability of an ever-expanding portfolio of 2D materials with rich internal degrees of freedom (spin, excitonic, valley, sublattice, and layer pseudospin) together with the unique ability to tailor heterostructures made layer by layer in a precisely chosen stacking sequence and relative crystallographic alignments, offers an unprecedented platform for realizing materials by design. However, the breadth of multi-dimensional parameter space and massive data sets involved is emblematic of complex, resource-intensive experimentation, which not only challenges the current state of the art but also renders exhaustive sampling untenable. To this end, machine learning, a very powerful data-driven approach and subset of artificial intelligence, is a potential game-changer, enabling a cheaper – yet more efficient – alternative to traditional computational strategies. It is also a new paradigm for autonomous experimentation for accelerated discovery and machine-assisted design of functional 2D materials and heterostructures. Here, the study reviews the recent progress and challenges of such endeavors, and highlight various emerging opportunities in this frontier research area.

2D materials↗

Machine learning-based surrogate models and transfer learning for derivative free optimization of HT-PEM fuel cells

Widespread adoption of high-temperature polymer electrolyte membrane electrochemical systems, such as fuel cells (HT-PEMFCs), requires models and computational tools for accurate optimization and guiding new materials for enhancing performance and durability. In this contribution, knowledge-based modelling and data-driven modelling are combined using Few-Shot Learning and implementing an Automated Machine Learning framework for the generation of Machine Learning-based surrogate models. Applicability of the resulting model for derivative-free optimization is demonstrated. Additionally, a way of considering extrapolation in the optimization task is presented. Results show that although extrapolation is needed to achieve better solutions during optimization, it can be monitored and managed. As a result, tuning the electrode ionomer binder's properties, such as ionic conductivity, in the fuel cell represents a promising pathway for improving HT-PEMFC performance.

08 HYDROGEN↗

Multi-task deep reinforcement learning for intelligent multi-zone residential HVAC control

In this short communication, a data-driven deep reinforcement learning (deep RL) method is applied to minimize HVAC users’ energy consumption costs while maintaining users’ comfort. The applied deep RL method's efficiency is enhanced by conducting multi-task learning that can achieve an economic control strategy for a multi-zone residential HVAC system in both cooling and heating scenarios. The applied multi-task deep RL method is compared with a rule-based benchmark case and a single-task deep deterministic policy gradient algorithm to verify its effective and generalized application in optimizing HVAC operation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

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