Graph Neural Network Models of Multiphase Flow from Boundary Integral Methods
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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↗
Diffuse and dark clouds in the interstellar medium
Observations of clouds in the ISM of the Galaxy and the Magellanic Clouds, obtained with the IUE satellite since its launch in 1978, are reviewed. Consideration is given to the techniques used to analyze IUE Maxwellian growth curves and oscillator strengths, the general structure of the Galactic ISM, the high-velocity clouds, heavy-element depletion, and observations toward strongly reddened stars in the outer portions of dark clouds. Theoretical models of interstellar dust formation and selective and nonselective removal of elements from dust grains are discussed; observations of reflection nebulae and their implications for light scattering by dust are examined; the dynamics and ionization structure of the Galactic halo ISM are described; and the Magellanic Cloud observations are briefly characterized. Diagrams, graphs, and tables of numerical data are provided.
De Boer, Klaas S.↗
Effect of microstructural damage on ply stresses in laminated composites
The mechanisms involved in damage and failure of laminated orthotropic composites are investigated theoretically. The continuum model developed accounts for both matrix cracks and interply delamination using second-order tensor-valued internal-state variables based on the locally averaged microcrack dynamics. The derivation of the model is given in detail, and numerical results for sample problems are presented in extensive graphs and tables. The model is shown to be effective in predicting stresses at the ply level, and significant damage-induced decreases in laminate stress states are found.
Allen, D. H.↗
Graph-Based Prediction of Spatio-Temporal Vaccine Hesitancy From Insurance Claims Data
Growing vaccine hesitancy is contributing to the decline in immunization rates for highly contagious, vaccine-preventable childhood diseases. Therefore, there has been a significant interest in understanding how hesitancy is spreading at higher spatio-temporal resolutions, enabling more targeted interventions. Motivated by this, we study the problem of prediction of vaccine hesitancy at the ZIP Code level, referred to as the VaxHesitancy problem. A significant challenge for this problem is the lack of high-resolution data that indicates hesitancy. Here, we develop a hybrid VaxHesSTL framework that combines a Graph Neural Network (GNN) and a Recurrent Neural Network (RNN) to address the VaxHesitancy problem. The GNN uses a ZIP Code-level network to capture spatial signals from neighboring areas, while the RNN models the temporal dynamics present in the data. We train and evaluate VaxHesSTL using a large dataset, namely the All-Payer Claims Databases (APCD), for Virginia, consisting of insurance claims from over five million individuals for six years. We find that an aggregated contact network or graph, developed from a detailed activity-based population network, plays an important role in the performance of VaxHesSTL, compared to graph models based solely on spatial proximity. Experiments demonstrate that VaxHesSTL outperforms a range of state-of-the-art baselines, which rely solely on historical time series data without accounting for spatial relationships. Since hesitancy data at higher spatial resolution is often unavailable or hard to get, we incorporate an active learning approach with our VaxHesSTL framework to optimize the training set without compromising the prediction performance. We find that hesitancy data for only 18% of ZIP Codes selected by active learning allows us to forecast hesitancy for all the ZIP Codes in the Virginia.
60 APPLIED LIFE SCIENCES↗
A Comparison of Risk Sensitive Path Planning Methods for Aircraft Emergency Landing
Determining the best site to land a damaged aircraft presents some interesting challenges for standard path planning techniques. There are multiple possible locations to consider, the space is 3-dimensional with dynamics, the criteria for a good path is determined by overall risk rather than distance or time, and optimization really matters, since an improved path corresponds to greater expected survival rate. We have investigated a number of different path planning methods for solving this problem, including cell decomposition, visibility graphs, probabilistic road maps (PRMs), and local search techniques. In their pure form, none of these techniques have proven to be entirely satisfactory - some are too slow or unpredictable, some produce highly non-optimal paths or do not find certain types of paths, and some do not cope well with the dynamic constraints when controllability is limited. In the end, we are converging towards a hybrid technique that involves seeding a roadmap with a layered visibility graph, using PRM to extend that roadmap, and using local search to further optimize the resulting paths. We describe the techniques we have investigated, report on our experiments with these techniques, and discuss when and why various techniques were unsatisfactory.
Meuleau, Nicolas↗
Topology-Dependent Performance of Free-Space Photonic Quantum Networks Under Noise
Photonic quantum communication enables secure and high-fidelity information transfer beyond classical limits, with direct relevance to emerging quantum networks operating in free-space environments. While physical-layer models of depolarizing noise, Gamma–Gamma turbulence statistics, entanglement swapping, and decoy-state QKD security bounds are individually well established, prior work typically treats these components in isolation or under fixed network assumptions. In this work, we develop a unified topology-aware analytical framework that simultaneously integrates free-space optical link budgets, turbulence-induced visibility degradation, depolarizing qubit noise, multi-hop entanglement cascade dynamics, teleportation fidelity thresholds, CHSH nonlocality certification, and asymptotic decoy-state secret key rate bounds across star, mesh, and ring graph structures. Rather than introducing new physical channel models, we demonstrate that identical physical links exhibit fundamentally different end-to-end performance once embedded within different network topologies. Mesh architectures minimize visibility cascade through hop-count reduction but incur quadratic hardware scaling. Star topologies minimize link count but concentrate noise and synchronization overhead at the hub. Ring configurations offer linear hardware scaling with multiplicative fidelity degradation. The results establish topology as a first-order design parameter in near-term free-space quantum networks operating without full quantum repeater infrastructures. While motivated by distributed multi-agent architectures, the framework applies broadly to terrestrial, airborne, and satellite-assisted photonic quantum communication systems.
QKD↗
Modeling of multi-rotor torsional vibrations in rotating machinery using substructuring
The application of FEM modeling techniques to the analysis of torsional vibrations in complex rotating systems is described and demonstrated, summarizing results reported by Soares (1985). A substructuring approach is used for determination of torsional natural frequencies and resonant-mode shapes, steady-state frequency-sweep analysis, identification of dynamically unstable speed ranges, and characterization of transient linear and nonlinear systems. Results for several sample problems are presented in diagrams, graphs, and tables. STORV, a computer code based on this approach, is in use as a preliminary design tool for drive-train torsional analysis in the High Altitude Wind Tunnel at NASA Lewis.
Soares, Fola R.↗
A probabilistic approach to the dynamic analysis of ducts subjected to multibase harmonic and random excitation
The dynamic behavior of the discharge duct of the high-pressure oxidizer turbopump of a cryogenic rocket motor is investigated analytically. The probabilistic analysis program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress; Cruse et al., 1988) is used to treat the uncertainties due to random and harmonic excitation (e.g., pump noise, pump-induced harmonics, and combustion noise), variations in engine inlet pressure, and changes in system damping. The load modeling procedure, the variation in power-spectral density in different zones of the engine structure, and the dynamic structural-analysis technique are described, and the numerical results of the NESSUS analysis are presented in extensive tables and graphs and discussed in detail.
Debchaudhury, Amit↗
Program Computes Receiver Gain And Noise Profiles
RCVRPROF computer program is computer-aided-design (CAD) software tool useful in analysis and design of communication receivers and downconverters. Provides customized spreadsheet with formulas and graphs providing detailed description of performance of receiver. Such performance parameters as noise temperature, gain, noise power, noise spectral density, and dynamic range analyzed for contribution of each to overall performance of receiver.
Mcwatters, Dalia↗
Enhanced Contact Graph Routing (ECGR) MACHETE Simulation Model
Contact Graph Routing (CGR) for Delay/Disruption Tolerant Networking (DTN) space-based networks makes use of the predictable nature of node contacts to make real-time routing decisions given unpredictable traffic patterns. The contact graph will have been disseminated to all nodes before the start of route computation. CGR was designed for space-based networking environments where future contact plans are known or are independently computable (e.g., using known orbital dynamics). For each data item (known as a bundle in DTN), a node independently performs route selection by examining possible paths to the destination. Route computation could conceivably run thousands of times a second, so computational load is important. This work refers to the simulation software model of Enhanced Contact Graph Routing (ECGR) for DTN Bundle Protocol in JPL's MACHETE simulation tool. The simulation model was used for performance analysis of CGR and led to several performance enhancements. The simulation model was used to demonstrate the improvements of ECGR over CGR as well as other routing methods in space network scenarios. ECGR moved to using earliest arrival time because it is a global monotonically increasing metric that guarantees the safety properties needed for the solution's correctness since route re-computation occurs at each node to accommodate unpredicted changes (e.g., traffic pattern, link quality). Furthermore, using earliest arrival time enabled the use of the standard Dijkstra algorithm for path selection. The Dijkstra algorithm for path selection has a well-known inexpensive computational cost. These enhancements have been integrated into the open source CGR implementation. The ECGR model is also useful for route metric experimentation and comparisons with other DTN routing protocols particularly when combined with MACHETE's space networking models and Delay Tolerant Link State Routing (DTLSR) model.
Segui, John S.↗
Comparative study of machine learning techniques for post-combustion carbon capture systems
Computational analysis of countercurrent flows in packed absorption columns, often used in solvent-based post-combustion carbon capture systems (CCSs), is challenging. Typically, computational fluid dynamics (CFD) approaches are used to simulate the interactions between a solvent, gas, and column's packing geometry while accounting for the thermodynamics, kinetics, heat, and mass transfer effects of the absorption process. These simulations can then be used explain a column's hydrodynamic characteristics and evaluate its CO 2 -capture efficiency. However, these approaches are computationally expensive, making it difficult to evaluate numerous designs and operating conditions to improve efficiency at industrial scales. In this work, we comprehensively explore the application of statistical ML methods, convolutional neural networks (CNNs), and graph neural networks (GNNs) to aid and accelerate the scale-up and design optimization of solvent-based post-combustion CCSs. We apply these methods to CFD datasets of countercurrent flows in absorption columns with structured packings characterized by several geometric parameters. We train models to use these parameters, inlet velocity conditions, and other model-specific representations of the column to estimate key determinants of CO 2 -capture efficiency without having to simulate additional CFD datasets. We also evaluate the impact of different input types on the accuracy and generalizability of each model. We discuss the strengths and limitations of each approach to further elucidate the role of CNNs, GNNs, and other machine learning approaches for CO 2 -capture property prediction and design optimization.
97 MATHEMATICS AND COMPUTING↗
Distribution of centrality measures on undirected random networks via the cavity method
The Katz centrality of a node in a complex network is a measure of the node’s importance as far as the flow of information across the network is concerned. For ensembles of locally tree-like undirected random graphs, this observable is a random variable. Its full probability distribution is of interest but difficult to handle analytically because of its “global” character and its definition in terms of a matrix inverse. Leveraging a fast Gaussian Belief Propagation-Cavity algorithm to solve linear systems on tree-like structures, we show that i) the Katz centrality of a single instance can be computed recursively in a very fast way, and ii) the probability P ( K ) that a random node in the ensemble of undirected random graphs has centrality K satisfies a set of recursive distributional equations, which can be analytically characterized and efficiently solved using a population dynamics algorithm. We test our solution on ensembles of Erdős-Rényi and Scale Free networks in the locally tree-like regime, with excellent agreement. The analytical distribution of centrality for the configuration model conditioned on the degree of each node can be employed as a benchmark to identify nodes of empirical networks with over- and underexpressed centrality relative to a null baseline. We also provide an approximate formula based on a rank- 1 projection that works well if the network is not too sparse, and we argue that an extension of our method could be efficiently extended to tackle analytical distributions of other centrality measures such as PageRank for directed networks in a transparent and user-friendly way.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Expanding the representation of aerosol, cloud, and precipitation processes with graph network-based simulators
We explored a novel framework for simulating the small-scale processes that drive the evolution of aerosol, cloud, and precipitation particles, which are a critical gap in the predictive understanding of weather and climate. Particle-based methods have emerged as an effective tool for modeling aerosol-cloud-precipitation interactions, but existing particle-based models are computationally too expensive to simulate the large domains relevant for the atmosphere or to represent the full suite of relevant processes. The lack of a comprehensive and efficient reference model is a critical bottleneck in our understanding of cloud and precipitation processes and our ability to parameterize these processes for regional- and global-scale simulations. To address this need, we explored an approach to accelerate and expand particle-based models using a new machine learning approach, graph network-based simulators (GNS). Rather than modeling the evolution of the system by numerically integrating continuity equations, the GNS represents dynamics through learned message passing. Our aim was to develop fast and accurate surrogate models for particle-based simulations. We explored applying GNS to simulate cloud droplet transport, growth, and evaporation under turbulent conditions, but we found the GNS over-smoothed the simulations. We then applied the GNS to simulate aerosol dynamics through gas condensation and found the GNS was able to reproduce the benchmark, physics-based simulation with high accuracy.
54 ENVIRONMENTAL SCIENCES↗
Observational determination of the masses of active galactic nuclei
The masses of 24 active galactic nuclei are determined on the basis of published observations, using data on both the X-ray variability and the width of the narrow forbidden lines of O III. The results are presented in tables and graphs, and it is found that the mass estimates based on the X-ray variability are in good agreement with the dynamic masses determined from the O III linewidth when reasonable values are selected for the radius of the region of X-ray origin and when a standard photoionization model is adopted for the line-emitting gas. The O III dynamic masses of Seyfert-2 nuclei are shown to be systematically lower than those predicted by the (delta t)/M(O III) correlation for Seyfert-1 nuclei.
Wandel, A.↗
On the free vibrations of spinning paraboloids
The dynamic behavior of a spinning linear-elastic paraboloid subject to nonaxisymmetric deformation is investigated analytically, applying the Rayleigh-Ritz procedure described by Utku et al. (1983). Energy-density, strain-displacement, and velocity-displacement expressions are generated; expressions for the generalized strain and position vector are derived; and the discretized dynamic equations are obtained. Numerical results obtained with a computer-program implementation of the method are presented in extensive tables and graphs. The effects of spin rate and bending rigidity and results for the special case of a spinning disk are included.
Shoemaker, W. L.↗
Experimental results for a hypersonic nozzle/afterbody flow field
This study was conducted to experimentally characterize the flow field created by the interaction of a single-expansion ramp-nozzle (SERN) flow with a hypersonic external stream. Data were obtained from a generic nozzle/afterbody model in the 3.5 Foot Hypersonic Wind Tunnel at the NASA Ames Research Center, in a cooperative experimental program involving Ames and McDonnell Douglas Aerospace. The model design and test planning were performed in close cooperation with members of the Ames computational fluid dynamics (CFD) team for the National Aerospace Plane (NASP) program. This paper presents experimental results consisting of oil-flow and shadow graph flow-visualization photographs, afterbody surface-pressure distributions, rake boundary-layer measurements, Preston-tube skin-friction measurements, and flow field surveys with five-hole and thermocouple probes. The probe data consist of impact pressure, flow direction, and total temperature profiles in the interaction flow field.
Spaid, Frank W.↗
Ion dynamics in the Venus ionosphere
Measurement data on the ion velocity in the Venus ionosphere (mainly from the Pioneer Venus Orbiter Retarding Potential Analyzer) are summarized, and theoretical models developed to explain them are reviewed. Data and theoretical predictions are compared in extensive graphs and diagrams and discussed in detail. It is shown that the predominant flow is away from the subsolar point, at up to 3 km/sec in the terminator region. A model of axisymmetric flow based on momentum, energy, and mass conservation laws is found to reproduce the observed ion velocities at solar zenith angles less than about 140 deg, but not the high velocities and chaotic behavior seen near the antisolar point. Also discussed are significant differences between the flow above and below about 400 km and the effects of changes in the dynamic pressure of the solar wind.
Miller, K. L.↗