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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

A Neural Network Aero Design System for Advanced Turbo-Engines

An inverse design method calculates the blade shape that produces a prescribed input pressure distribution. By controlling this input pressure distribution the aerodynamic design objectives can easily be met. Because of the intrinsic relationship between pressure distribution and airfoil physical properties, a Neural Network can be trained to choose the optimal pressure distribution that would meet a set of physical requirements. Neural network systems have been attempted in the context of direct design methods. From properties ascribed to a set of blades the neural network is trained to infer the properties of an 'interpolated' blade shape. The problem is that, especially in transonic regimes where we deal with intrinsically non linear and ill posed problems, small perturbations of the blade shape can produce very large variations of the flow parameters. It is very unlikely that, under these circumstances, a neural network will be able to find the proper solution. The unique situation in the present method is that the neural network can be trained to extract the required input pressure distribution from a database of pressure distributions while the inverse method will still compute the exact blade shape that corresponds to this 'interpolated' input pressure distribution. In other words, the interpolation process is transferred to a smoother problem, namely, finding what pressure distribution would produce the required flow conditions and, once this is done, the inverse method will compute the exact solution for this problem. The use of neural network is, in this context, highly related to the use of proper optimization techniques. The optimization is used essentially as an automation procedure to force the input pressure distributions to achieve the required aero and structural design parameters. A multilayered feed forward network with back-propagation is used to train the system for pattern association and classification.

Sanz, Jose M.↗
DOE OSTI2023

Linear shaped-charge jet optimization using machine learning methods

Linear shaped charges are used to focus energy into rapidly creating a deep linear incision. The general design of a shaped charge involves detonating a confined mass of high explosive (HE) with a metal-lined concave cavity on one side to produce a high velocity jet for the purpose of striking and penetrating a given material target. This jetting effect occurs due to the interaction of the detonation wave with the cavity geometry, which produces an unstable fluid phenomenon known as the Richtmyer–Meshkov instability and results in the rapid growth of a long narrow jet. We apply machine learning and optimization methods to hydrodynamics simulations of linear shaped charges to improve the simulated jet characteristics. The designs that we propose and investigate in this work generally involve modifying the behavior of the detonation waves prior to interaction with the liner material. These designs include the placement of multiple detonators and the use of metal inclusions within the HE. In conclusion, we are able to produce a linear shaped-charge design with a higher penetration depth than the baseline case that we consider and accomplish this using the same amount of or less HE.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Engine With Regression and Neural Network Approximators Designed

At the NASA Glenn Research Center, the NASA engine performance program (NEPP, ref. 1) and the design optimization testbed COMETBOARDS (ref. 2) with regression and neural network analysis-approximators have been coupled to obtain a preliminary engine design methodology. The solution to a high-bypass-ratio subsonic waverotor-topped turbofan engine, which is shown in the preceding figure, was obtained by the simulation depicted in the following figure. This engine is made of 16 components mounted on two shafts with 21 flow stations. The engine is designed for a flight envelope with 47 operating points. The design optimization utilized both neural network and regression approximations, along with the cascade strategy (ref. 3). The cascade used three algorithms in sequence: the method of feasible directions, the sequence of unconstrained minimizations technique, and sequential quadratic programming. The normalized optimum thrusts obtained by the three methods are shown in the following figure: the cascade algorithm with regression approximation is represented by a triangle, a circle is shown for the neural network solution, and a solid line indicates original NEPP results. The solutions obtained from both approximate methods lie within one standard deviation of the benchmark solution for each operating point. The simulation improved the maximum thrust by 5 percent. The performance of the linear regression and neural network methods as alternate engine analyzers was found to be satisfactory for the analysis and operation optimization of air-breathing propulsion engines (ref. 4).

Patnaik, Surya N.↗
DOE OSTI2026

Inverse design of hypoeutectoid pearlite steel microstructures using a deep learning and genetic algorithm optimization framework

Goal-oriented microstructure design in metallic materials is a challenging task due to complex structure-property relationships. Traditional experimental and computational approaches are time-intensive and economically inefficient, limiting their applicability for large-scale design space exploration. Here, in this work, we propose an end-to-end framework that integrates deep learning models with genetic optimization to design microstructures with targeted mechanical properties. Deep learning models enable accurate forward design, while their integration with genetic optimization enables efficient inverse design within a few hours, compared to days or weeks using conventional finite element simulations. The framework combines experimental characterization and finite element modeling to analyze the influence of microstructural features on the mechanical behavior of hypoeutectoid steels. Data from both experiments and simulations are used to train the deep learning models. To demonstrate its effectiveness, we apply the framework to 0.63% carbon steel with proeutectoid ferrite and pearlite phases, commonly used in industrial applications. In this study, 2D microstructures were used for modeling, selected primarily for computational efficiency and to establish proof of concept. The framework successfully optimizes microstructures for targeted yield strength, ultimate strength, and stress concentration factors while significantly reducing computational time. Beyond hypoeutectoid steels, this scalable framework can be extended to other material systems and integrated with additive manufacturing, offering an efficient approach for accelerating microstructure design for specific engineering applications.

ConvLSTM↗
DOE OSTI2022

OPF-Learn: An Open-Source Framework for Creating Representative AC Optimal Power Flow Datasets: Preprint

Increasing levels of renewable generation motivate a growing interest in data-driven approaches for AC optimal power flow (AC OPF) to manage uncertainty. However, a lack of disciplined dataset creation and benchmarking prohibits useful comparison between approaches in the literature. To instigate confidence, models must be able to reliably predict solutions across a wide range of operating conditions. This paper develops the OPF-Learn package for Julia and Python which uses a computationally efficient approach to create representative datasets that span a wide spectrum of the AC OPF feasible region. Load profiles are uniformly sampled from a convex set that contains the AC OPF feasible set. For each infeasible point found, the convex set is reduced using infeasibility certificates, found by utilizing properties of a relaxed formulation. The framework is shown to generate datasets which are more representative of the entire feasible space versus traditional techniques seen in the literature, improving machine learning model performance.

dataset↗
NASA NTRS2000

Global Design Optimization for Fluid Machinery Applications

Recent experiences in utilizing the global optimization methodology, based on polynomial and neural network techniques for fluid machinery design are summarized. Global optimization methods can utilize the information collected from various sources and by different tools. These methods offer multi-criterion optimization, handle the existence of multiple design points and trade-offs via insight into the entire design space can easily perform tasks in parallel, and are often effective in filtering the noise intrinsic to numerical and experimental data. Another advantage is that these methods do not need to calculate the sensitivity of each design variable locally. However, a successful application of the global optimization method needs to address issues related to data requirements with an increase in the number of design variables and methods for predicting the model performance. Examples of applications selected from rocket propulsion components including a supersonic turbine and an injector element and a turbulent flow diffuser are used to illustrate the usefulness of the global optimization method.

Shyy, Wei↗
NASA NTRS2023

Space Networking Implementation for Lunar Operations

The High-Rate Delay Tolerant Networking (HDTN) project at NASA has developed a performance optimized and open-source Delay Tolerant Networking (DTN) implementation. The primary goal is to create a scalable networking solution to increase the scientific data return rate of space missions. To reach this goal, HDTN must span multiple edge cases in space networking by including tools and configurations to accommodate a wide range of space systems. Typically, HDTN evaluations are conducted on a laboratory emulation test bed, made up of hardware accelerated x86 based systems capable of data rates over 10 Gbps. HDTN must have an effective implementation process on a wide range of systems to increase the sustainability of the design. One important implementation option is with low-level embedded systems which could be used on small robotic missions. This paper details the implementation process, benchmark testing, and performance results of HDTN in multiple configurations on Raspberry Pi 4 devices. By implementing HDTN on a Raspberry Pi 4, a process for building HDTN onto ARM processors was developed and utilized to conduct benchmark tests in multiple network configurations, achieving a data rate performance exceeding 600 Mbps. Based on these results, HDTN proved to run on small ARM based systems with slight modifications to the build procedure. These results were then extended to evaluating an implementation of the HDTN software parsed across several Raspberry Pi 4 nodes. To test this capability, HDTN was configured in a simplified cut-through setup and distributed among multiple Raspberry Pi 4 processors. This distributed architecture was benchmark tested in a similar fashion to the testing of a singular HDTN implementation. The results from the benchmark testing are used to examine how these implementation options and capabilities can expand the use cases for DTN, and particularly with small robotic missions.

Space Networking↗
NASA NTRS2020

Tuning Neural Network Models for Improved Prediction of Boundary Layer Transition

Boundary layer transition can strongly impact flight vehicle performance as it influences surface skin friction and aerodynamic heating, making accurate transition prediction a key to designing next generation aircraft. Artificial neural networks (ANNs) have shown promise toward predicting laminar-turbulent transition based on linear stability correlations. The computational efficiency of ANNs and the substantially reduced user involvement in relation to direct computations based on the linear stability theory (LST) makes them an attractive methodology for integrating the LST based correlations in computational fluid dynamics codes. Tollmien-Schlichting (TS) waves correspond to the dominant transition mechanism in 2D or weakly 3D subsonic boundary layers, such as those encountered in general aviation applications. Improvements to neural network model accuracy in predicting the amplification rates of TS instability waves have been investigated by leveraging recent machine learning developments in conjunction with surrogate optimization techniques and via suitable augmentation of the data used to train the networks. The optimized models trained on the modified dataset reduced the average transition location errors on different airfoils at several flow conditions by 51% of the original manually-tuned network’s errors on the same flow cases. The actual transition locations were derived from the Langley Stability and Transition Analysis Code (LASTRAC).

Machine Learning↗
DOE OSTI2020

Ensembles of Networks Produced from Neural Architecture Search

Neural architecture search (NAS) is a popular topic at the intersection of deep learning and high performance computing. NAS focuses on optimizing the architecture of neural networks along with their hyperparameters in order to produce networks with superior performance. Much of the focus has been on how to produce a single best network to solve a machine learning problem, but as NAS methods produce many networks that work very well, this affords the opportunity to ensemble these networks to produce an improved result. Additionally, the diversity of network structures produced by NAS drives a natural bias towards diversity of predictions produced by the individual networks. This results in an improved ensemble over simply creating an ensemble that contains duplicates of the best network architecture retrained to have unique weights.

Herron, Emily↗
DOE OSTI2021

End-to-end orientation estimation from 2D cryo-EM1images

Cryo-electron microscopy (cryo-EM) is a Nobel Prize-winning technique for deter-mining high-resolution 3D structures of biological macromolecules. A 3D structure is reconstructed from hundreds of thousands of noisy 2D projection images. However, existing 3D reconstruction methods are still time-consuming, and one of the major computational bottlenecks is to recover the unknown orientation of the particle in16each 2D image. The dominant methods typically exploit expensive global search on each image to estimate the missing orientations. Here, a novel end-to-end supervised learning method is introduced to directly recover the missing orientations from 2D cryo-EM images. A neural network is used to approximate the mapping from images to orientations. Furthermore, a robust loss function is proposed for optimizing the parameters of the network, which can handle both asymmetric and symmetric 3D structures. Experiments on synthetic datasets with various symmetry types confirm that the neural network is capable of recovering orientations from 2D cryo-EM images, and the results on one real cryo-EM dataset further demonstrate its potential in more challenging imaging conditions.

3D reconstruction↗
DOE OSTI2025

Optimizers for stabilizing likelihood-free inference

A growing number of applications in particle physics and beyond use neural networks as unbinned likelihood ratio estimators applied to real or simulated data. Precision requirements on the inference tasks demand a high-level of stability from these networks, which are affected by the stochastic nature of training. We show how physics concepts can be used to stabilize network training through a physics-inspired optimizer. In particular, the energy conserving descent (ECD) optimization framework uses classical Hamiltonian dynamics on the space of network parameters to reduce the dependence on the initial conditions while also stabilizing the result near the minimum of the loss function. We develop a version of this optimizer known as , which has few free hyperparameters with limited ranges guided by physical reasoning. We apply to representative likelihood-ratio estimation tasks in particle physics and find on average that it out-performs the widely used Adam optimizer. We expect that ECD will be a useful tool for wide array of data-limited problems, where it is computationally expensive to exhaustively optimize hyperparameters and mitigate fluctuations with ensembling.

Monte Carlo methods↗
DOE OSTI2024

Convex Relaxations of Maximal Load Delivery for Multi-Contingency Analysis of Joint Electric Power and Natural Gas Transmission Networks

Recent increases in gas-fired power generation have engendered increased interdependencies between natural gas and power transmission systems. These interdependencies have amplified existing vulnerabilities in gas and power grids, where disruptions can require the curtailment of load in one or both systems. Although typically operated independently, coordination of these systems during severe disruptions can allow for targeted delivery to lifeline services, including gas delivery for residential heating and power delivery for critical facilities. To address the challenge of estimating maximum joint network capacities under such disruptions, we consider the task of determining feasible steady-state operating points for severely damaged systems while ensuring the maximal delivery of gas and power loads simultaneously, represented mathematically as the nonconvex joint Maximal Load Delivery (MLD) problem. To increase its tractability, we present a mixed-integer convex relaxation of the MLD problem. Then, to demonstrate the relaxation’s effectiveness in determining bounds on network capacities, exact and relaxed MLD formulations are compared across various multi-contingency scenarios on nine joint networks ranging in size from 25 to 1191 nodes. The relaxation-based methodology is observed to accurately and efficiently estimate the impacts of severe joint network disruptions, often converging to the relaxed MLD problem’s globally optimal solution within ten seconds.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

SBbadger: biochemical reaction networks with definable degree distributions

Abstract Motivation An essential step in developing computational tools for the inference, optimization and simulation of biochemical reaction networks is gauging tool performance against earlier efforts using an appropriate set of benchmarks. General strategies for the assembly of benchmark models include collection from the literature, creation via subnetwork extraction and de novo generation. However, with respect to biochemical reaction networks, these approaches and their associated tools are either poorly suited to generate models that reflect the wide range of properties found in natural biochemical networks or to do so in numbers that enable rigorous statistical analysis. Results In this work, we present SBbadger, a python-based software tool for the generation of synthetic biochemical reaction or metabolic networks with user-defined degree distributions, multiple available kinetic formalisms and a host of other definable properties. SBbadger thus enables the creation of benchmark model sets that reflect properties of biological systems and generate the kinetics and model structures typically targeted by computational analysis and inference software. Here, we detail the computational and algorithmic workflow of SBbadger, demonstrate its performance under various settings, provide sample outputs and compare it to currently available biochemical reaction network generation software. Availability and implementation SBbadger is implemented in Python and is freely available at https://github.com/sys-bio/SBbadger and via PyPI at https://pypi.org/project/SBbadger/. Documentation can be found at https://SBbadger.readthedocs.io. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A generalized distillation network synthesis model

In this report we propose a generalized superstructure-based distillation network synthesis model with improved modeling capabilities resulting in an extended solution space. The model can assign multiple mixtures to be separated (e.g., reactor network effluents) to different columns of the network while considering the interactions among different separation steps. In terms of outlets, products with general specifications, including pure components and multi-component mixtures, as well as streams without strict specifications (e.g., reactor recycle streams) can be readily handled. Furthermore, stream bypass is considered to avoid unnecessary separations, and thermal coupling is considered to yield novel solutions. The proposed model enables seamless integration with reactor network synthesis models thereby leading to solutions that are superior to the ones obtained by conventional sequential approaches.

42 ENGINEERING↗
DOE OSTI2024

Measure this, not that: Optimizing the cost and model-based information content of measurements

Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. Here, this work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear programming (MINLP) to optimize the selection of measurements. The solver MindtPy is modified to support calculating the D-optimality objective and its gradient via an external package, scipy, using the grey-box module in Pyomo. The new approach is demonstrated in two case studies: estimating highly correlated kinetics from a batch reactor and estimating transport parameters in a large-scale rotary packed bed for CO 2 capture. Both case studies show how examining the Pareto optimal trade-offs between information content measured by A- and D-optimality versus measurement budget offers practical guidance for selecting measurements for scientific experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Temperature-dependent solid electrolyte interphase reactions drive performance in lithium-mediated nitrogen reduction to ammonia

The solid electrolyte interphase (SEI) is a vital component to control mass transport and selectivity in the lithium-mediated reduction of N 2 to NH 3 (Li-N 2 R). Finding strategies that generate the optimal SEI, a complex network of organic and inorganic species, can potentially improve Li-N 2 R performance. Here, we unravel structure-property relationships of the SEI by correlating its composition with the NH 3 faradaic efficiency (FENH3). By modifying the reaction temperature, we alter electrolyte decomposition reactions and observe changes in the SEI that explain FE NH3 trends between electrolyte solvents. We quantify a complex reaction environment at elevated temperatures where SEI formation is counteracted by etching reactions. This tradeoff leads to temporal fluctuations of FE NH3 , but the maximal FE NH3 can reach up to 40%, the highest value reported for batch cells at ambient pressure, thus far. In conclusion, our work underscores the potential of novel electrolytes that steer SEI selectivity and, ultimately, improve Li-N 2 R performance.

electrocatalytic nitrogen reduction↗
DOE OSTI2024

Designing workflows for materials characterization

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization organized into evolving discovery loop. Synthesis of new material is typically followed by a set of characterization steps aiming to provide feedback for optimization or discover fundamental mechanisms. However, the sequence of synthesis and characterization methods and their interpretation, or research workflow, has traditionally been driven by human intuition and is highly domain specific. Here, we explore concepts of scientific workflows that emerge at the interface between theory, characterization, and imaging. In this study, we discuss the criteria by which these workflows can be constructed for special cases of multiresolution structural imaging and functional characterization, as a part of more general material synthesis workflows. Some considerations for theory–experiment workflows are provided. We further pose that the emergence of user facilities and cloud labs disrupts the classical progression from ideation, orchestration, and execution stages of workflow development. To accelerate this transition, we propose the framework for workflow design, including universal hyperlanguages describing laboratory operation, ontological domain matching, reward functions and their integration between domains, and policy development for workflow optimization. These tools will enable knowledge-based workflow optimization; enable lateral instrumental networks, sequential and parallel orchestration of characterization between dissimilar facilities; and empower distributed research.

36 MATERIALS SCIENCE↗