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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 199 records · Page 11

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DOE OSTI2025

Machine Learning‐Guided Discovery of High‐Entropy Perovskite Oxide Electrocatalysts via Oxygen Vacancy Engineering

Abstract High‐entropy perovskite oxides (HEPOs) have recently emerged as multifunctional catalysts. However, the HEPOs’ structural and compositional complexity hinders the easy and accurate extrapolation of activity indicators, which are essential for establishing structure‐property correlations. Here, OxiGraphX, is introduced as a novel graph neural network (GNN) model designed to capture the complex relationships among structure, composition, and atomic chemical environments for accurate prediction of oxygen vacancy formation energies (OVFEs) in HEPOs. By integrating machine learning (ML), density functional theory (DFT), and experimental validation, this work demonstrates an efficient framework for rapidly and accurately screening HEPO electrocatalysts for oxygen evolution reaction (OER). The OxiGraphX predicts OVFEs with a precision exceeding existing data, enabling the identification of compositions of higher oxygen vacancy content (OVC) and, thus, higher catalytic activity. Furthermore, the model explores latent spaces that translate effectively into experimental domains, bridging computational predictions with real‐world applications. This approach accelerates the discovery of high‐performance HEPO catalysts while providing deeper insights into their catalytic mechanisms.

Chemistry↗

NASA NTRS1984

A new calibration of the semi-empirical photometric theory for Halley and other comets

The semiempirical photometric theory of gas and dust production in comets (Newburn, 1979, 1981, and 1982) is recalibrated on the basis of the 17-comet compilation of spectrophotometric data of Newburn and Spinrad (1984). The results are presented in graphs and tables, and it is shown that no corrections are required for the constant R and the function delta, but that the mixing ratios (obtained as functions of heliocentric distance) can be improved, with implications for the visual-photometric comet model. Recently calculated light curves for comet Halley are compared, and the use of the nearly identical curves of Bortle and Morris (1984) and Marcus (1983) is recommended.

Newburn, R. L., Jr.↗

NASA NTRS1986

Effects of fibril magnetic fields on solar p-modes. II - Calculation of mode frequency shifts

The effect of magnetic flux tubes in the solar convection zone on p-mode oscillations is investigated analytically using WKB ray theory, extending the results of Bogdan and Zweibel (1985) to the case of propagation not perpendicular to the tubes. Results for the frequency shift in polytropic slabs with vertical or horizontal flux tubes are presented in graphs and discussed.

Zweibel, E. G.↗

DOE OSTI2026

Soft factorisation and exponentiation from Schwinger-space geometry

Infrared divergences in Quantum Field Theory govern the low-energy dynamics of many physical theories, and their understanding is a crucial ingredient in predicting the outcomes of collider experiments. We present a novel approach to deriving the structure of these divergences by employing the Schwinger parametrization of Feynman integrals. After using tropical geometry to identify divergent limits, we study the all-orders asymptotic properties of Feynman diagrams via matrix manipulations of graph Laplacians, which allows us to analyse their IR behaviour systematically. We explicitly demonstrate the soft-hard factorization of the integrand for a broad class of diagrams, and reveal that when written in terms of worldline distances, topologically distinct diagrams asymptote to the same integrand at leading order in the soft limit. In particular, for the case of Quantum Electrodynamics (with massive fermions), we use this fact to show how ladder-type diagrams combine in Schwinger-parameter space to yield the correct exponentiated soft anomalous dimension. This framework provides a foundation for extending these methods to more complex theories like Quantum Chromodynamics and offers a pathway towards a systematic understanding of infrared divergences in perturbative amplitudes.

Factorization↗

NASA NTRS1988

Missile aerodynamics

The fundamental aerodynamics of slender bodies is examined in the reprint edition of an introductory textbook originally published in 1960. Chapters are devoted to the formulas commonly used in missile aerodynamics; slender-body theory at supersonic and subsonic speeds; vortices in viscid and inviscid flow; wing-body interference; downwash, sidewash, and the wake; wing-tail interference; aerodynamic controls; pressure foredrag, base drag, and skin friction; and stability derivatives. Diagrams, graphs, tables of terms and formulas are provided.

Nielsen, Jack N.↗

DOE OSTI2024

Graph neural networks for CO 2 solubility predictions in Deep Eutectic Solvents

Deep Eutectic Solvents (DESs) are a promising class of solvents for CO 2 capture. DESs are complex mixtures that can be designed to optimize CO solubility and overall capture process efficiency. However, the vast design landscape of DES mixtures makes experimental investigation prohibitive; as such, there is a need for computational models that can quickly and efficiently navigate the design space and inform data collection efforts. In this work, we propose Graph Neural Network (GNN) models for predicting CO 2 solubility for DESs; the GNN leverages a mixture graph representation that captures the molecular structure of the DES components as well as their intermolecular interactions. Here, we compare the GNN framework against alternative architectures (neural networks, graph convolution networks, and random forests) and data representations (molecular fingerprints, sigma profiles, and graphs). We show that the proposed approach offers superior predictive performance; specifically, we show that solubility can be predicted reliably directly from molecular structure (without the need of using sigma profiles as proposed in previous studies). This result is important, as obtaining sigma profiles requires expensive density functional theory computations. We also explored the ability of GNNs to predict solubility for new DES mixtures and operating conditions. We found that the model extrapolates across temperature reliably. However, we also found deficiencies in the ability of the model to predict solubility for DES mixtures, pressures, and molar ratio not included in the training sets; we show that this is due to an inherent lack of chemical diversity in datasets available in the literature. The proposed computational capabilities can thus help navigate the design space of DES and inform data collection efforts. Our models, data, and benchmarks are shared as Python code implemented in Jupyter notebooks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Benchmarking machine learning interatomic potentials via phonon anharmonicity

Abstract Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, machine learning interatomic potentials (MLIPs) can accurately reproduce first-principles data at a cost similar to that of conventional interatomic potential approaches. While MLIPs have been extensively tested across various classes of materials and molecules, a clear characterization of the anharmonic terms encoded in the MLIPs is lacking. Here, we benchmark popular MLIPs using the anharmonic vibrational Hamiltonian of ThO 2 in the fluorite crystal structure, which was constructed from density functional theory (DFT) using our highly accurate and efficient irreducible derivative methods. The anharmonic Hamiltonian was used to generate molecular dynamics (MD) trajectories, which were used to train three classes of MLIPs: Gaussian approximation potentials, artificial neural networks (ANN), and graph neural networks (GNN). The results were assessed by directly comparing phonons and their interactions, as well as phonon linewidths, phonon lineshifts, and thermal conductivity. The models were also trained on a DFT MD dataset, demonstrating good agreement up to fifth-order for the ANN and GNN. Our analysis demonstrates that MLIPs have great potential for accurately characterizing anharmonicity in materials systems at a fraction of the cost of conventional first principles-based approaches.

interatomic potentials↗

NASA NTRS1989

Predictions of dendritic growth rates in the linearized solvability theory

The velocity-selection phenomenon in dendritic solidification is investigated theoretically. A WKB-type solvability condition is derived which is applicable to two- and three-dimensional symmetric and one-sided models; this condition is then solved numerically to obtain existence conditions for steady-state needle crystals. Numerical results are presented in graphs and discussed with reference to published numerical and experimental data.

Barbieri, A.↗

DOE OSTI2024

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. In this study, we demonstrate the portability of this approach and its performance in benchmark problems.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Sheaf Theoretic Models for Routing in Delay Tolerant Networks

One key to communications scalability is routing; as such the goal of this paper is to build upon successful efforts towards general routing for space-based networks. With the ever-increasing accessibility of space, the number of assets is increasing, which becomes a critical communications burden in terms of scheduling, spectrum allocation, and resource allocation. In order to mitigate these concerns, a true networking approach is necessary; a standard approach for space systems is Delay Tolerant Networking (DTN). For DTN to be a meaningful answer to the Solar System Internet (SSI) question, DTN must offer meaningful routing solutions that span the heterogeneous collection of links and nodes. This, in turn, depends on the general structure of these disconnected networks -- a structure that remains largely unknown. In ground communications networks, routing decisions are made based on several pathfinding algorithms working in tandem. In previous work, we modeled Dijkstra's pathfinding algorithm using sheaves and provided a more general framework for determining paths using sheaves over graphs. Continuing our sheaf-theoretic approach, we introduce here an expansion of our pathfinding sheaf to handle more general information, and we expand on additional pathfinding algorithms that can be represented using sheaves. Moreover, we demonstrate means of combining multiple algorithms into a single sheaf structure so that changes of scale can be presented in the language of sheaves. In addition, space communications networks rely upon radio transmitter antennas which can establish broadcast and multicast communications options, rather than the primarily unicast options available to wired networks. Last year, we also introduced a multicast routing sheaf for presenting broadcast, unicast, and multicast communications over a graph. Extending that work, we also introduce queuing sheaves so that we can blend these communications options together to simulate a variety of routing options across space networks. In addition, we include examples to illustrate the applicability of this abstract theory to routing in disconnected networks.

Robert Short↗

NASA NTRS1991

MPD work at MIT

MPD work at MIT is presented in the form of the view-graphs. The following subject areas are covered: the MIT program, its goals, achievements, and roadblocks; quasi one-dimensional modeling; two-dimensional modeling - transport effects and Hall effect; microscopic instabilities in MPD flows and modified two stream instability; electrothermal stability theory; separation of onset and anode depletion; exit plane spectroscopic measurements; phenomena of onset as performance limiter; explanations of onset; geometry effects on onset; onset at full ionization and its consequences; relationship to anode depletion; summary on self-field MPD; applied field MPD - the logical growth path; the case for AF; the challenges of AF MPD; and recommendations.

Martinez-Sanchez, Manuel↗

DOE OSTI2025

A physical basis for cosmological correlators from cuts

Significant progress has been made in our understanding of the analytic structure of FRW wavefunction coefficients, facilitated by the development of efficient algorithms to derive the differential equations they satisfy. Moreover, recent findings indicate that the twisted cohomology of the associated hyperplane arrangement defining FRW integrals overestimates the number of integrals required to define differential equations for the wave-function coefficient. We demonstrate that the associated dual cohomology is automatically organized in a way that is ideal for understanding and exploiting the cut/residue structure of FRW integrals. Utilizing this understanding, we develop a systematic approach to organize compatible sequential residues, which dictates the physical subspace of FRW integrals for any n -site, ℓ-loop graph. In particular, the physical subspace of tree-level FRW wavefunction coefficients is populated by differential forms associated to cuts/residues that factorize the integrand of the wavefunction coefficient into only flat space amplitudes. After demonstrating the validity of our construction using intersection theory, we develop simple graphical rules for cut tubings that enumerate the space of physical cuts and, consequently, differential forms without any calculation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1998

Thermal Effects Modeling Developed for Smart Structures

Applying smart materials in aeropropulsion systems may improve the performance of aircraft engines through a variety of vibration, noise, and shape-control applications. To facilitate the experimental characterization of these smart structures, researchers have been focusing on developing analytical models to account for the coupled mechanical, electrical, and thermal response of these materials. One focus of current research efforts has been directed toward incorporating a comprehensive thermal analysis modeling capability. Typically, temperature affects the behavior of smart materials by three distinct mechanisms: Induction of thermal strains because of coefficient of thermal expansion mismatch 1. Pyroelectric effects on the piezoelectric elements; 2. Temperature-dependent changes in material properties; and 3. Previous analytical models only investigated the first two thermal effects mechanisms. However, since the material properties of piezoelectric materials generally vary greatly with temperature (see the graph), incorporating temperature-dependent material properties will significantly affect the structural deflections, sensory voltages, and stresses. Thus, the current analytical model captures thermal effects arising from all three mechanisms through thermopiezoelectric constitutive equations. These constitutive equations were incorporated into a layerwise laminate theory with the inherent capability to model both the active and sensory response of smart structures in thermal environments. Corresponding finite element equations were formulated and implemented for both the beam and plate elements to provide a comprehensive thermal effects modeling capability.

Lee, Ho-Jun↗

DOE OSTI2026

pycalceff

A Python project for calculating (binomial) efficiencies and their uncertainties. The mathematical theory and derivation of the formulas can be found in FERMILAB-TM-2286-CD. If you use this software for published work, please cite this note. The default algorithm for finding the shortest interval is based on Hyndman, R. J. (1996). Computing and graphing highest density regions, The American Statistician, 50(2), 120-126.

Paterno, Marc [Fermi National Accelerator Laborato↗

NASA NTRS1999

Nonlinear Local Bending Response and Bulging Factors for Longitudinal Cracks in Pressurized Cylindrical Shells

Results of a geometrically nonlinear finite element parametric study to determine curvature correction factors or "bulging factors" that account for increased stresses due to curvature for longitudinal cracks in unstiffened pressurized cylindrical shells are presented. Geometric parameters varied in the study include the shell radius, the shell wall thickness, and the crack length. The major results are presented in graphs of the bulging factor as a function of the applied load and as a function of geometric parameters that include the shell radius, the shell thickness and the crack length. The computed bulging factors are compared with solutions based on linear shallow shell theory, and with semi-empirical solutions that approximately account for the nonlinear deformation in the vicinity of the crack. The effect of biaxial loads on the computed bulging factors is also discussed.

Rose, Cheryl A.↗

NASA NTRS1989

Results of dynamic testing of GP-B spherical gyroscopes

Laboratory tests of the spherical electrostatically levitated cryogenically cooled coated gyroscope being developed for the Gravity Probe B (GP-B) spacecraft (Bardas et al., 1986) are reported. Spin speed and the dc components of the trapped magnetic field are measured with three orthogonal pickup loops attached to SQUID detectors as the levitated gyro is brought up to speed by an He gas jet. Data on the spin-vector time history, mass unbalance, higher rotor-shape harmonics, and spin-vector position are presented in extensive graphs and characterized in detail, and a mathematical model of the electrostatic suspension torques is derived. Prototype gyro 86-4 is found to have mass unbalance within the range required for the GP-B mission (to detect the geodetic and motional effects predicted by general relativity theory).

Keiser, G. M.↗

NASA NTRSDate not supplied

Multi-Domain Routing in Delay Tolerant Networks

The goal of Delay Tolerant Networking (DTN) is to provide the missing ingredient for the ever-growing collection of communicating nodes in our solar system to become a Solar System Internet (SSI). Great strides have been made in modeling particular types of DTNs, such as schedule- or discovery-based. Now, analogously to the Internet, these smaller DTNs can be considered routing domains which must be stitched together to form the overall SSI. In this paper, we propose a framework for cross-domain routing in DTNs as well as methodologies for detecting these sub-domains. Example time-varying networks are given to demonstrate the techniques proposed. A basic component is the mathematical theory of sheaves, which unifies the underlying model of DTN routing algorithms, by giving rise to routing sheaves – these can be defined for the dynamic and scheduled networks as noted above, and can also be used to define the interfaces between these domains in order to route across them. An immediate application would be routing across discovery-based networks connected by scheduled networks. These DTN subdomains remain elusive, however, and need to become well-defined and properly sized for tractable computability. In particular, a balance must be determined between areas that are too large (i.e. large matrix computations) versus areas that are too small (i.e. “many” single-noded domains). Moreover, the connections between the domains should, at least locally, be chosen to optimize data flow and connectivity: we address this in three ways. First, tools from persistent homology are given to understand underlying structures, reminiscent of hierarchies in the Internet Protocol (IP) addressing. Second, we construct a notion of temporal graph curvature based on network geometry to analyze flows induced by dynamical processes on these networks. Finally, Schrodinger Bridges, a tool arising from statistical physics, are proposed as a method of constructing flows on time-evolving networks with desirable properties such as speed, robustness, and load sensitivity. We construct an approach to temporal hypergraphs to simultaneously model unicast, multicast, and broadcast, using the language of scheme theory, and then consider DTN network coding as a way to achieve network-level computation and organization. The paper concludes with a discussion and ideas for future work.

Alan Hylton↗

NASA NTRS1987

Mean-field theory of spin-glasses with finite coordination number

The mean-field theory of dilute spin-glasses is studied in the limit where the average coordination number is finite. The zero-temperature phase diagram is calculated and the relationship between the spin-glass phase and the percolation transition is discussed. The present formalism is applicable also to graph optimization problems.

Kanter, I.↗