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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Large Destabilization of (TiVNb)-Based Hydrides via (Al, Mo) Addition: Insights from Experiments and Data-Driven Models

High-entropy alloys (HEAs) represent an interesting alloying strategy that can yield exceptional performance properties needed across a variety of technology applications, including hydrogen storage. Examples include ultrahigh volumetric capacity materials (BCC alloys → FCC dihydrides) with improved thermodynamics relative to conventional high-capacity metal hydrides (like MgH 2 ), but still further destabilization is needed to reduce operating temperature and increase system-level capacity. Here, in this work, we demonstrate efficient hydride destabilization strategies by synthesizing two new Al 0.05 (TiVNb) 0.95–x Mo x (x = 0.05, 0.10) compositions. We specifically evaluate the effect of molybdenum (Mo) addition on the phase structure, microstructure, hydrogen absorption, and desorption properties. Both alloys crystallize in a bcc structure with decreasing lattice parameters as the Mo content increases. The alloys can rapidly absorb hydrogen at 25 °C with capacities of 1.78 H/M (2.79 wt %) and 1.79 H/M (2.75 wt %) with increasing Mo content. Pressure-composition isotherms suggest a two-step reaction for hydrogen absorption to a final fcc dihydride phase. The experiments demonstrate that increasing Mo content results in a significant hydride destabilization, which is consistent with predictions from a gradient boosting tree data-driven model for metal hydride thermodynamics. Furthermore, improved desorption properties with increasing Mo content and reversibility were observed by in situ synchrotron X-ray diffraction, in situ neutron diffraction, and thermal desorption spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-intrusive data-driven model reduction for differential–algebraic equations derived from lifting transformations

In this paper we present a non-intrusive data-driven approach for model reduction of nonlinear systems. The approach considers the particular case of nonlinear partial differential equations (PDEs) that form systems of partial differential–algebraic equations (PDAEs) when lifted to polynomial form. Such systems arise, for example, when the governing equations include Arrhenius reaction terms (e.g., in reacting flow models) and thermodynamic terms (e.g., the Helmholtz free energy terms in a phase-field solidification model). Using the known structured form of the lifted algebraic equations, the approach computes the reduced operators for the algebraic equations explicitly, using straightforward linear algebra operations on the basis matrices. The reduced operators for the differential equations are inferred from lifted snapshot data using operator inference, which solves a linear least squares regression problem. The approach is illustrated for the nonlinear model of solidification of a pure material. The lifting transformations reformulate the solidification PDEs as a system of PDAEs that have cubic structure. The operators of the lifted system for this solidification example have affine dependence on key process parameters, permitting us to learn a parametric reduced model with operator inference. Numerical experiments show the effectiveness of the resulting reduced models in capturing key aspects of the solidification dynamics.

42 ENGINEERING↗
DOE OSTI2026

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data-Driven Model Predictive Control for Temperature Management of Heat Pipe Microreactor

To enable the self-regulating capability of heat pipe (HP) microreactors, an anticipatory control strategy through model predictive control (MPC) could proactively respond to potential disturbances and deviations in operating setpoints. However, a key factor prohibiting the widespread adoption of MPCs in nuclear applications is the effort and computational costs associated with learning and calibrating first-principles-based process models when the target system is complex and when there are gaps between modeled and target reactor systems. In this paper, we demonstrate data-driven MPC using three approaches for modeling the system dynamics, including a linear state-space model, feedforward neural network, and recurrent neural networks long short-term memory. We present the development and validation process of each model and compare the performance of data-driven MPCs in controlling the temperatures of selected HPs at the evaporator and condenser regions in a 37-HP-monolith system. Our results show that, qualitatively, all data-driven MPCs are producing similar control actions, while quantitatively, with artificial neural nets (especially feedforward neural nets), MPC can better follow drastic changes in setpoints with smallest errors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Towards fast, accurate predictions of RF simulations via data-driven modeling: Forward and lateral models

Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modeling and real-time control applications. More accurate simulations with fast electron diffusion are even slower, requiring multiple hours of run time with parallel processing. The machine learning models use a database of 16,000+ GEN-RAY/CQL3D simulations for training, validation, and testing. Latin hypercube sampling methods implemented in πScope ensure that the database covers the range of 9 input parameters (n e0 , T e0 , I p , B t , R 0 , n ∥︀ , Z e f f , V loop , P LHCD ) with sufficient density in all regions of parameter space. The surrogate models reduce the computation time from minutes-hours to ms with high accuracy across the input parameter space. Data-driven surrogate models also allow for solving inverse and “lateral” problems. A surrogate model for the inverse problem maps from a desired current drive or power deposition profile to a set of input parameters that would result in such a profile, while a surrogate model for the lateral problem maps from a measured experimental quantity such as hard x-ray emission to a current drive or power deposition profile. In conclusion, the πScope database creation workflow is flexible and applicable to other RF simulation codes such as TORIC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Data-driven modeling of coarse mesh turbulence for reactor transient analysis using convolutional recurrent neural networks

Advanced nuclear reactors often exhibit complex thermal-fluid phenomena during transients. To accurately capture such phenomena, a coarse-mesh three-dimensional (3-D) modeling capability is desired for modern nuclear-system code. In the coarse-mesh 3-D modeling of advanced-reactor transients that involve flow and heat transfer, accurately predicting the turbulent viscosity is a challenging task that requires an accurate and computationally efficient model to capture the unresolved fine-scale turbulence. In this work, we propose a data-driven coarse-mesh turbulence model based on local flow features for the transient analysis of thermal mixing and stratification in a sodium-cooled fast reactor. The model has a coarse mesh setup to ensure computational efficiency, while it is trained by fine-mesh computational fluid dynamics (CFD) data to ensure accuracy. A novel neural network architecture, combining a densely connected convolutional network and a long-short-term-memory network, is developed that can efficiently learn from the spatial temporal CFD transient simulation results. The neural network model was trained and optimized on a loss-of flow transient and demonstrated high accuracy in predicting the turbulent viscosity field during the whole transient. The trained model's generalization capability was also investigated on two other transients with different inlet conditions. The study demonstrates the potential of applying the proposed data-driven approach to support the coarse-mesh multi-dimensional modeling of advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Efficient data-driven models for prediction and optimization of geothermal power plant operations

Increasing the capacity of geothermal energy as a renewable resource calls for development and deployment of efficient control and optimization technologies for geothermal power plants. A data-driven prediction and optimization model is presented as a cost-effective and efficient alternative to physics-based approach. The model predicts power output and operational cost by propagating the influence of control and disturbance variables within an artificial neural network (ANN). Numerical experiments with simulated and field data from a real geothermal power plant are first used to demonstrate the prediction performance of the ANN model. The model is then adopted to maximize the net predicted power production by automatically adjusting the working fluid circulation rate. The optimization performance of the model in evaluated using a thermodynamic flowsheet simulation model. The workflow is applied to model and control the effect of ambient temperature on an air-cooled binary cycle power plant, which is complex and costly to perform using a physics-based predictive model. As a result, the performance of the method is demonstrated by applying it to both simulated and field datasets from a binary cycle geothermal power plant.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Data-Driven Modeling of a High Capacity Cryogenic System for Control Optimization

The Cryogenic Moderator System (CMS) is responsible for maintaining a steady flow of cold neutrons for numerous physics experiments at the Spallation Neutron Source (SNS) in Oak Ridge National Laboratory (ORNL). Sudden losses in beam power, known as beam trips, cause a major disturbance to the CMS due to large step changes in cooling demands. Ongoing efforts on upgrading the neutron beam power from 1.4 to 2.0MW are expected to generate larger transients that can further strain the CMS subsystems if they are not properly controlled. To manage such disturbances, four flow valves and one electric heater are adjusted by five decentralized proportional-integral-derivative (PID) controllers. However, the original PID gains were calibrated empirically based only on tracking performance and not based on disturbance rejection. To address this issue without compromising current CMS operations, a control-oriented model was developed to recalibrate the PID controllers offline. The zero-dimensional (0-D) model was based on simple physics-based principles and data-driven system identification techniques. The CMS was broken into several subsystems for analysis, each of which corresponds to a parametric model tied to the thermodynamic states of the working fluid. The model parameters were identified using the nonlinear least squares method where the residuals were calculated from available sensor data. Simulation results show that the proposed model can capture the dynamics of the CMS at steady state and during beam trips.

Maldonado Puente, Bryan↗
DOE OSTI2023

Equation-based and data-driven modeling: Open-source software current state and future directions

Here, a review of current trends in scientific computing reveals a broad shift to open-source and higher-level programming languages such as Python and growing career opportunities over the next decade. Open-source modeling tools accelerate innovation in equation-based and data-driven applications. Significant resources have been deployed to develop data-driven tools (PyTorch, TensorFlow, Scikit-learn) from tech companies that rely on machine learning services to meet business needs while keeping the foundational tools open. Open-source equation-based tools such as Pyomo, CasADi, Gekko, and JuMP are also gaining momentum according to user community and development pace metrics. Integration of data-driven and principles-based tools is emerging. New compute hardware, productivity software, and training resources have the potential to radically accelerate progress. However, long-term support mechanisms are still necessary to sustain the momentum and maintenance of critical foundational packages.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Towards in-situ certification of additively manufactured parts: the vital roles of physics-based and data-driven models

Certifying additively manufactured (AM) parts in-situ at the completion of a build is an enticing prospect, as it can help reduce the high costs associated with post-build testing and evaluation. However, achieving this goal presents significant challenges that may keep it aspirational for the foreseeable future. Nonetheless, incremental progress can pave the way forward. A critical aspect of in-situ certification involves continuous quality checking due to the random nature of the AM process and the difficulties in detecting defects or anomalies once layers are built over. While real-time in-situ monitoring strategies assisted by machine learning (ML) play a pivotal role in auditing part quality, they must ideally be supported by real-time (or near real-time) adaptive process control enabled by ML-assisted decision-making. By analyzing in-situ monitoring data in real-time (or near real- time) to dynamically adjust manufacturing parameters, such intervention can ensure AM parts are built to meet stringent certification standards. This can be achieved virtually by using high-fidelity performance models for the physical testing and evaluation tasks. In this short editorial, we discuss the key contributions made by data-driven and physics-based models in providing intelligence to the monitoring and process control tasks underpinning in-situ certification and in the simulation of the build’s performance under test and service conditions. While our focus lies in metal AM, the concepts discussed here are also relevant to other AM processes.

: In-situ monitoring↗
DOE OSTI2023

Cutting force estimation from machine learning and physics-inspired data-driven models utilizing accelerometer measurements

Monitoring cutting forces for process control may be challenging because force measurements typically require invasive instrumentation. To remedy this situation, two new methods were recently developed to estimate cutting forces in real time based on the use of on-machine accelerometer measurements. One method uses machine learning, while another uses a physics-inspired data-driven approach, to generate a model that estimates cutting forces from on-machine accelerations. The estimated forces from both approaches were compared against cutting force data collected during various milling operations on several machine tools. The results reveal the advantages and disadvantages of each model to estimate real-time cutting forces.

Vogl, Greg↗
DOE OSTI2025

Conservative projection-based data-driven model order reduction of a fluid-kinetic spectral solver

Kinetic simulations are computationally intensive due to six-dimensional phase space discretization. Many kinetic spectral solvers use the asymmetrically weighted Hermite expansion due to its conservation and fluid-kinetic coupling properties, i.e., the lower-order Hermite moments capture and describe the macroscopic fluid dynamics, and higher-order Hermite moments describe the microscopic kinetic dynamics. We leverage this structure by developing a parametric data-driven reduced-order model based on the proper orthogonal decomposition, which projects the higher-order kinetic moments while retaining the fluid moments intact. We demonstrate analytically and numerically that the method ensures local and global mass, momentum, and energy conservation. The numerical results show that the proposed method effectively replicates the high-dimensional spectral simulations at a fraction of the computational cost and memory, as validated on the weak Landau damping and two-stream instability benchmark problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗