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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl 3 ) Enabled by Machine Learning Interatomic Potentials

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl 3 molten salt across varied thermodynamic conditions (T = 473–613 K and P = 2.7–23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid–vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl 3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl 3 that are within 10 K (∼3%) and 0.03 g/cm 3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl 3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al 2 Cl 6 dimers, as validated using Raman spectra and neutron structure factor. Furthermore, the PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl 3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Ab initio molecular dynamics↗
DOE OSTI2026

Optimal filtering and generation of entangled photons for quantum applications in the presence of noise

Filtering is commonly used in quantum optics to reject noise photons, and also to enable interference between independent photons. However, filtering the joint spectrum of photon pairs can reduce the inherent coincidence probability or loss-independent heralding efficiency. Here we investigate filtering for multiphoton applications based on entanglement and interference (e.g., quantum teleportation). We multiplex C-band entangled photons and C-band classical communications into the same long-distance fibers, which enables scalable low-loss quantum networking but requires filtering of spontaneous Raman scattering noise from classical light. Using tunable-bandwidth filters, low-jitter detectors, and polarization filters, we distribute wavelength-degenerate time-bin entangled photons in the C band (1536.5 nm) over 25 km/25 km standard fibers (50 km) each carrying 10 Gbit/s C-band classical data signals. Narrow filtering enables milliwatt-level C-band power, which exceeds the power achieved by comparable studies by roughly an order of magnitude and could feasibly support terabit per second classical rates. We evaluate how performance depends on pump and filter bandwidths, multipair emission, filter shapes, loss, phase matching, and how quantum information is measured. We find a trade-off between reducing noise impact and increasing single-mode purity, and discuss mitigation methods toward optimal multiphoton applications. Importantly, these results apply to noise in free space and in quantum devices (sources, frequency converters, switches, detectors, etc.) and provide insight into filter-induced degradation of single-photon purity and rates even in noise-free environments.

Thomas, Jordan M. [Fermilab; Northwestern U.]↗
NASA NTRS1995

Parallel processing for scientific computations

The scope of this project dealt with the investigation of the requirements to support distributed computing of scientific computations over a cluster of cooperative workstations. Various experiments on computations for the solution of simultaneous linear equations were performed in the early phase of the project to gain experience in the general nature and requirements of scientific applications. A specification of a distributed integrated computing environment, DICE, based on a distributed shared memory communication paradigm has been developed and evaluated. The distributed shared memory model facilitates porting existing parallel algorithms that have been designed for shared memory multiprocessor systems to the new environment. The potential of this new environment is to provide supercomputing capability through the utilization of the aggregate power of workstations cooperating in a cluster interconnected via a local area network. Workstations, generally, do not have the computing power to tackle complex scientific applications, making them primarily useful for visualization, data reduction, and filtering as far as complex scientific applications are concerned. There is a tremendous amount of computing power that is left unused in a network of workstations. Very often a workstation is simply sitting idle on a desk. A set of tools can be developed to take advantage of this potential computing power to create a platform suitable for large scientific computations. The integration of several workstations into a logical cluster of distributed, cooperative, computing stations presents an alternative to shared memory multiprocessor systems. In this project we designed and evaluated such a system.

Alkhatib, Hasan S.↗
NASA NTRS1996

Space-Based Information Infrastructure Architecture for Broadband Services

This study addressed four tasks: (1) identify satellite-addressable information infrastructure markets; (2) perform network analysis for space-based information infrastructure; (3) develop conceptual architectures; and (4) economic assessment of architectures. The report concludes that satellites will have a major role in the national and global information infrastructure, requiring seamless integration between terrestrial and satellite networks. The proposed LEO, MEO, and GEO satellite systems have satellite characteristics that vary widely. They include delay, delay variations, poorer link quality and beam/satellite handover. The barriers against seamless interoperability between satellite and terrestrial networks are discussed. These barriers are the lack of compatible parameters, standards and protocols, which are presently being evaluated and reduced.

Price, Kent M.↗
NASA NTRS1998

On the Generation and Use of TCP Acknowledgments

This paper presents a simulation study of various TCP acknowledgment generation and utilization techniques. We investigate the standard version of TCP and the two standard acknowledgment strategies employed by receivers: those that acknowledge each incoming segment and those that implement delayed acknowledgments. We show the delayed acknowledgment mechanism hurts TCP performance, especially during slow start. Next we examine three alternate mechanisms for generating and using acknowledgments designed to mitigate the negative impact of delayed acknowledgments. The first method is to generate delayed ACKs only when the sender is not using the slow start algorithm. The second mechanism, called byte counting, allows TCP senders to increase the amount of data being injected into the network based on the amount of data acknowledged rather than on the number of acknowledgments received. The last mechanism is a limited form of byte counting. Each of these mechanisms is evaluated in a simulated network with no competing traffic, as well as a dynamic environment with a varying amount of competing traffic. We study the costs and benefits of the alternate mechanisms when compared to the standard algorithm with delayed ACKs.

Allman, Mark↗
NASA NTRS2005

Analysis of Multiple Precipitation Products and Preliminary Assessment of Their Impact on Global Land Data Assimilation System (GLDAS) Land Surface States

Land surface models (LSMs) are computer programs, similar to weather and climate prediction models, which simulate the stocks and fluxes of water (including soil moisture, snow, evaporation, and runoff) and energy (including the temperature of and sensible heat released from the soil) after they arrive on the land surface as precipitation and sunlight. It is not currently possible to measure all of the variables of interest everywhere on Earth with sufficient accuracy and space-time resolution. Hence LSMs have been developed to integrate the available observations with our understanding of the physical processes involved, using powerful computers, in order to map these stocks and fluxes as they change in time. The maps are used to improve weather forecasts, support water resources and agricultural applications, and study the Earth's water cycle and climate variability. NASA's Global Land Data Assimilation System (GLDAS) project facilitates testing of several different LSMs with a variety of input datasets (e.g., precipitation, plant type). Precipitation is arguably the most important input to LSMs. Many precipitation datasets have been produced using satellite and rain gauge observations and weather forecast models. In this study, seven different global precipitation datasets were evaluated over the United States, where dense rain gauge networks contribute to reliable precipitation maps. We then used the seven datasets as inputs to GLDAS simulations, so that we could diagnose their impacts on output stocks and fluxes of water. In terms of totals, the Climate Prediction Center (CPC) Merged Analysis of Precipitation (CMAP) had the closest agreement with the US rain gauge dataset for all seasons except winter. The CMAP precipitation was also the most closely correlated in time with the rain gauge data during spring, fall, and winter, while the satellitebased estimates performed best in summer. The GLDAS simulations revealed that modeled soil moisture is highly sensitive to precipitation, with differences in spring and summer as large as 45% depending on the choice of precipitation input.

Gottschalck, Jon↗
DOE OSTI2021

Design and Optimization of a Gas-Cooled, Airfoil Fin Microchannel Heat Exchanger

High-performance microchannel heat exchangers are needed to supply heat for power conversion for nuclear microreactors. An airfoil fin microchannel design, constructed of Alloy 617 with helium as the working fluid, was analyzed and optimized using a design of experiments with artificial intelligence and machine learning techniques. The use of airfoil fins offers the potential to reduce pressure drop across the heat exchanger, as compared to other types of channel configurations. A framework for topology optimization of airfoil fin PCHEs has been developed that can be readily extended to different fin sizes and shapes, as well as different inlet and operating conditions, materials of construction, and working fluids. An optimization procedure was developed that employs computational fluid dynamics for a set of design points identified using Latin hypercube sampling. STAR-CCM+ was used to analyze a simplified two-channel configuration where five parameters were varied – inlet angle, fin scale, extent of staggering, transverse and longitudinal pitches. Two methods were compared for generating surrogate models – a 5D polynomial and a regression neural network. A response surface approximation was created from the surrogate models and input to a genetic algorithm. The genetic algorithm identified a set of optimal points on the Pareto front. The optimal geometry was found across six channel Reynolds numbers ranging from 1000 to 5000 to analyze how varying inlet conditions affects the optimal design. A set of optimal designs that maximizes heat transfer and minimizes pressure drop was identified, and a thermal stress analysis was performed on the optimal design. This work has developed a digital framework for the expedient topology design and evaluation of PCHE designs for gas-cooled microreactor applications. Correlations for the Nusselt number and Darcy friction factor were developed that can be useful for thermal hydraulic analyses using system codes. A thermal stress analysis was conducted and a brief discussion of the status of code cases of PCHEs for nuclear applications is given. Testing and thermomechanical modeling is needed to facilitate future code compliance of PCHEs for high pressure and high temperature applications.

42 ENGINEERING↗
NASA NTRS2004

Reconfigurable Transceiver and Software-Defined Radio Architecture and Technology Evaluated for NASA Space Communications

The NASA Glenn Research Center is investigating the development and suitability of a software-based open-architecture for space-based reconfigurable transceivers (RTs) and software-defined radios (SDRs). The main objectives of this project are to enable advanced operations and reduce mission costs. SDRs are becoming more common because of the capabilities of reconfigurable digital signal processing technologies such as field programmable gate arrays and digital signal processors, which place radio functions in firmware and software that were traditionally performed with analog hardware components. Features of interest of this communications architecture include nonproprietary open standards and application programming interfaces to enable software reuse and portability, independent hardware and software development, and hardware and software functional separation. The goals for RT and SDR technologies for NASA space missions include prelaunch and on-orbit frequency and waveform reconfigurability and programmability, high data rate capability, and overall communications and processing flexibility. These operational advances over current state-of-art transceivers will be provided to reduce the power, mass, and cost of RTs and SDRs for space communications. The open architecture for NASA communications will support existing (legacy) communications needs and capabilities while providing a path to more capable, advanced waveform development and mission concepts (e.g., ad hoc constellations with self-healing networks and high-rate science data return). A study was completed to assess the state of the art in RT architectures, implementations, and technologies. In-house researchers conducted literature searches and analysis, interviewed Government and industry contacts, and solicited information and white papers from industry on space-qualifiable RTs and SDRs and their associated technologies for space-based NASA applications. The white papers were evaluated, compiled, and used to assess RT and SDR system architectures and core technology elements to determine an appropriate investment strategy to advance these technologies to meet future mission needs. The use of these radios in the space environment represents a challenge because of the space radiation suitability of the components, which drastically reduces the processing capability. The radios available for space are considered to be RTs (as opposed to SDRs), which are digitally programmable radios with selectable changes from an architecture combining analog and digital components. The limited flexibility of this design contrasts against the desire to have a power-efficient solution and open architecture.

Reinhart, Richard C.↗
DOE OSTI2026

A hybrid Penman-Monteith and machine learning model for simulating evapotranspiration and its components

Integrating physical processes with machine learning has advanced evapotranspiration (ET) simulation, yet most hybrid models fail to partition total ET into its components: soil evaporation (E) and vegetation transpiration (T). This study introduces Residual Neural Network–Penman–Monteith (RNN-PM), a novel hybrid dual-source ET model designed to overcome this limitation. The model synergizes the physically-based Penman–Monteith framework with three specialized residual neural networks trained to estimate key conductance parameters (canopy conductance, soil surface conductance, and aerodynamic conductance). Furthermore this explicit parameterization allows for the direct partitioning of total ET. Validation at National Ecological Observatory Network (NEON) flux sites using high-frequency partitioned E and T shows that RNN-PM reliably reproduces ET and the transpiration fraction (T/ET). For ET, the model achieves an average Kling–Gupta efficiency (KGE) of 0.89 and a root-mean-square error (RMSE) of 0.55 mm/day; for T/ET, the KGE is 0.87 with an RMSE of 0.06. Furthermore, RNN-PM demonstrates robust generalization, accurately simulating ET and its components well beyond the initial training dataset, even under extreme climatic conditions. This study extended the analysis by comparing the RNN-PM model with seven established dual-source ET models. The results indicate that RNN-PM outperforms both conventional machine learning models and purely physical process-based models in simulating ET components in most cases. Among the purely physical process-based dual-source models, those based on surface temperature decomposition showed improved performance as the leaf area index (LAI) decreased when evaluated against high-frequency ET component datasets. In contrast, the performance of conductance-based dual-source models declined with decreasing LAI. Although purely machine learning-based models can produce relatively accurate simulations of ET components, they often exhibit limited generalization capability, an issue that the RNN-PM model effectively overcomes. Ultimately, the RNN-PM model represents a significant advance in simulating ET components, offering a novel and scalable approach for improving the representation of land–atmosphere interactions in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Materials representation plays a key role in machine learning-based prediction of materials properties and new materials discovery. Currently both graph and three-dimensional (3D) voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD-based 3D convolutional neural networks (CNNs) for predicting the elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2170 $Fm\bar3m$ face-centered-cubic materials show that our ECD-based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Materials-Agnostic Platform for Informatics and Exploration features and ECD descriptors achieved the best fivefold cross-validation performance. More importantly, we showed that our ECD-based CNN models can achieve significantly better extrapolation performance when evaluated over nonredundant data sets, where there are few neighbor-training samples around test samples. As an additional validation, we evaluated the predictive performance of our models on 329 materials of space group $Fm\bar3m$ by comparing to density functional theory calculated values, which shows a better prediction power of our model for bulk modulus than shear modulus. Because of the unified representation power of ECD, it is expected that our ECD-based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Moist Physics Parameterization Based on Deep Learning

Abstract Current moist physics parameterization schemes in general circulation models (GCMs) are the main source of biases in simulated precipitation and atmospheric circulation. Recent advances in machine learning make it possible to explore data‐driven approaches to developing parameterization for moist physics processes such as convection and clouds. This study aims to develop a new moist physics parameterization scheme based on deep learning. We use a residual convolutional neural network (ResNet) for this purpose. It is trained with 1‐year simulation from a superparameterized GCM, SPCAM. An independent year of SPCAM simulation is used for evaluation. In the design of the neural network, referred to as ResCu, the moist static energy conservation during moist processes is considered. In addition, the past history of the atmospheric states, convection, and clouds is also considered. The predicted variables from the neural network are GCM grid‐scale heating and drying rates by convection and clouds, and cloud liquid and ice water contents. Precipitation is derived from predicted moisture tendency. In the independent data test, ResCu can accurately reproduce the SPCAM simulation in both time mean and temporal variance. Comparison with other neural networks demonstrates the superior performance of ResNet architecture. ResCu is further tested in a single‐column model for both continental midlatitude warm season convection and tropical monsoonal convection. In both cases, it simulates the timing and intensity of convective events well. In the prognostic test of tropical convection case, the simulated temperature and moisture biases with ResCu are smaller than those using conventional convection and cloud parameterizations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Graph-Based Attention Mechanisms for Solving the AC Optimal Power Flow Problem in Electrical Power Networks

With the increasing complexity and data availability in modern power systems, learning-based approaches to AC Optimal Power Flow (AC OPF) have garnered significant attention. In particular, the structure of smart grids lends itself naturally to graph-based representations, where Graph Neural Networks (GNNs) can capture spatial and relational dependencies. This paper investigates attention-based GNN architectures tailored to heterogeneous graph representations of electric grids. We evaluate two major paradigms: relational attention, which distinguishes between edge types during message passing, and meta-path attention, which captures high-level semantics through multi-hop, typed paths. Using a large corpus of public AC OPF scenarios, we benchmark representative models of each type of attention. Our results demonstrate the benefits of heterogeneous attention-based models in accurately capturing grid dynamics; heterogeneous attention models achieve superior performance in both standard and perturbed settings. The findings highlight the importance of semantic-aware architectures for improving prediction robustness and interpretability in power system applications.

Trigui, Ali [Qubit Engineering Inc.]↗
NASA NTRS1980

An analysis of the Seasat Satellite Data Distribution System

A computerized data distribution network for remote accessing of Seasat generated data is described. The service is intended as an experiment to determine user needs and operational abilities for utilizing on-line satellite generated oceanographic data. Synoptic weather observations are input to the U.S. Fleet Numerical Oceanographic Central for preparation and transfer to a PDP 11/60 central computer, from which all access trunks originate. The data available includes meteorological and sea-state information in the form of analyses and forecasts, and users are being monitored for reactions to the system design, data products, system operation, and performance evaluation. The system provides data on sea level and upper atmospheric pressure, sea surface temperature, wind magnitude and direction, significant wave heights, direction, and periods, and spectral wave data. Transmissions have a maximum rate of 1.1 kbit/sec over the telephone line.

Ferrari, A. J.↗
NASA NTRS2002

Observing System Simulation Experiments to Define Lidar Wind Requirements

Since the advent of meteorological satellites in the 1960's, numerous experiments have been conducted in order to evaluate the impact of these and other data on atmospheric analysis and prediction. Such studies have included both OSE'S and OSSE's. The OSE's were conducted to evaluate the impact of specific observations or classes of observations on analyses and forecasts. Such experiments have been performed for selected types of conventional data and for various satellite data sets as they became available. (See for example the 1989 ECMWF/EUMETSAT workshop proceedings on "The use of satellite data in operational numerical weather prediction" and the references contained therein.) The OSSE's were conducted to evaluate the potential for future observing systems to improve Numerical Weather Prediction (NWP) and to plan for the Global Weather Experiment and more recently for EOS ( [1], [2], [3]). In addition, OSSE's have been run to evaluate trade-offs in the design of observing systems and observing networks ([4], [5]), and to test new methodology for data assimilation ([6]).

Atlas, Robert↗
DOE OSTI2023

Method and apparatus for constructing informative outcomes to guide multi-policy decision making

In Multi-Policy Decision-Making (MPDM), many computationally-expensive forward simulations are performed in order to predict the performance of a set of candidate policies. In risk-aware formulations of MPDM, only the worst outcomes affect the decision making process, and efficiently finding these influential outcomes becomes the core challenge. Recently, stochastic gradient optimization algorithms, using a heuristic function, were shown to be significantly superior to random sampling. In this disclosure, it was shown that accurate gradients can be computed-even through a complex forward simulation—using approaches similar to those in dep networks. The proposed approach finds influential outcomes more reliably, and is faster than earlier methods, allowing one to evaluate more policies while simultaneously eliminating the need to design an easily-differentiable heuristic function.

Olson, Edwin↗
DOE OSTI2025

Proactively Addressing Employee Well-Being to Foster Workplace Safety in a U.S. National Laboratory

The daily conduct of high-risk, high-consequence work, by its very nature, can be mentally demanding. Research demonstrates that failure to manage or mitigate these demands can degrade psychological well-being and mental health. Degradations in employee well-being impact individual performance, jeopardizing safety and mission success in the workplace. This Commentary describes efforts taken at Sandia National Laboratories over the past eight years to evaluate, understand, learn from, and mitigate factors such as stress, burnout, work-life imbalances, and disengagement in the workplace that can degrade employee well-being. After evaluating these four facets of employee well-being, Sandia National Laboratories initiated several programs to address observations and outcomes, including the Thrive program, the Take 10 Initiative, work-life balance resources, employee resource groups such as the Sandia Parents Group, and Workplace Improvement Networks. Collectively, the intent of these programs is to ensure employee mental readiness to conduct hazardous high-risk work effectively and safely. Preliminary data suggest that these programs are succeeding. In conclusion, other national laboratories and organizations, regardless of size, may wish to apply similar approaches to improve employee well-being and thereby increase the likelihood of mission success.

Absorption↗
DOE OSTI2023

Insights into Constraining Rate Coefficients in Fuel Oxidation Mechanisms Using Genetic Algorithm Optimization

Accurate fuel oxidation mechanisms can enable predictive capabilities that aid in advancing combustion technologies. High-level computational kinetics can yield reasonable rate coefficients with uncertainties, in some cases, below a factor of 2. Computed rate coefficients can be constrained further by optimizing against experimental data. Here, we explore the application of genetic algorithm (GA) optimization to constrain computed rate coefficients in complex fuel oxidation mechanisms in conjunction with temperature-dependent species mole fractions from jet-stirred reactor (JSR) measurements. Cyclohexane is a model candidate for understanding the reactivity of cyclic fuels. In this work, we optimize the rate coefficients of the most recent literature cyclohexane mechanism, which incorporates theoretically computed rate coefficients for the reaction networks stemming from the first and second O 2 addition pathways, against the experimental results of two separate literature JSR studies. Optimization consistency is evaluated by carrying out three GA optimizations: fitting to the temperature-dependent species mole fractions in each JSR experiment separately and simultaneously fitting the species mole fractions in both experiments. Local sensitivity analyses are used to identify five influential low-temperature oxidation reactions for optimization. Although the three optimizations do not yield identical rate coefficients, the direction of change in all five rate coefficients is consistent among the three optimizations. Performance of the models from the three optimizations is assessed against literature ignition delay times with differences in the level of agreement observed among the different optimizations. In conclusion, comparisons are made with our recent optimization work of a cyclopentane oxidation master-equation model against time-resolved species concentrations, and insights and improvements of the strategy for constraining rate coefficients using GA optimization are discussed.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic structure calculations. Once trained on ab initio data, the promise of ML is to deliver accurate predictions of molecular properties that were previously computationally infeasible. In this work, we develop and train a graph neural network model to correct the basis set incompleteness error (BSIE) between a small and large basis set at the RHF and B3LYP levels of theory. Our results show that, when compared to fitting to the total potential, an ML model fitted to correct the BSIE is better at generalizing to systems not seen during training. We test this ability by training on single molecules while evaluating on molecular complexes. We also show that ensemble models yield better behaved potentials in situations where the training data is insufficient. However, even when only fitting to the BSIE, acceptable performance is only achieved when the training data sufficiently resemble the systems one wants to make predictions on. As a result, the test error of the final model trained to predict the difference between the cc-pVDZ and cc-pV5Z potential is 0.184 kcal/mol for the B3LYP density functional, and the ensemble model accurately reproduces the large basis set interaction energy curves on the S66x8 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗