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Resolving turbulent magnetohydrodynamics: a hybrid operator-diffusion framework

We present a hybrid machine learning framework that combines physics-informed neural operators (PINOs) with score-based generative diffusion models to simulate the full spatio-temporal evolution of two-dimensional, incompressible, resistive magnetohydrodynamic turbulence across a broad range of Reynolds numbers (Re). The framework leverages the equation-constrained generalization capabilities of PINOs to predict coherent, low-frequency dynamics, while a conditional diffusion model stochastically corrects high-frequency residuals, enabling accurate modeling of fully developed turbulence. Trained on a comprehensive ensemble of high-fidelity simulations with Re ϵ {100, 250, 500, 750, 1000, 3000, 10000}, the approach achieves state-of-the-art accuracy in regimes previously inaccessible to deterministic surrogates. At Re = 1000 and 3000, the model faithfully reconstructs the full spectral energy distributions of both velocity and magnetic fields late into the simulation, capturing non-Gaussian statistics, intermittent structures, and cross-field correlations with high fidelity. At extreme turbulence levels (Re = 10 000), it remains the first surrogate capable of recovering the high-wavenumber evolution of the magnetic field, preserving large-scale morphology and enabling statistically meaningful predictions.

Diffusion-Integrated Neural Operators

Comments on the Diffusive Behavior of Two Upwind Schemes

The diffusive characteristics of two upwind schemes, multi-dimensional fluctuation splitting and locally one-dimensional finite volume, are compared for scalar advection-diffusion problems. Algorithms for the two schemes are developed for node-based data representation on median-dual meshes associated with unstructured triangulations in two spatial dimensions. Four model equations are considered: linear advection, non-linear advection, diffusion, and advection-diffusion. Modular coding is employed to isolate the effects of the two approaches for upwind flux evaluation, allowing for head-to-head accuracy and efficiency comparisons. Both the stability of compressive limiters and the amount of artificial diffusion generated by the schemes is found to be grid-orientation dependent, with the fluctuation splitting scheme producing less artificial diffusion than the finite volume scheme. Convergence rates are compared for the combined advection-diffusion problem, with a speedup of 2.5 seen for fluctuation splitting versus finite volume when solved on the same mesh. However, accurate solutions to problems with small diffusion coefficients can be achieved on coarser meshes using fluctuation splitting rather than finite volume, so that when comparing convergence rates to reach a given accuracy, fluctuation splitting shows a speedup of 29 over finite volume.

Wood, William A.

Diffusion Characteristics of Upwind Schemes on Unstructured Triangulations

The diffusive characteristics of two upwind schemes, multi-dimensional fluctuation splitting and dimensionally-split finite volume, are compared for scalar advection-diffusion problems. Algorithms for the two schemes are developed for node-based data representation on median-dual meshes associated with unstructured triangulations in two spatial dimensions. Four model equations are considered: linear advection, non-linear advection, diffusion, and advection-diffusion. Modular coding is employed to isolate the effects of the two approaches for upwind flux evaluation, allowing for head-to-head accuracy and efficiency comparisons. Both the stability of compressive limiters and the amount of artificial diffusion generated by the schemes is found to be grid-orientation dependent, with the fluctuation splitting scheme producing less artificial diffusion than the dimensionally-split finite volume scheme. Convergence rates are compared for the combined advection-diffusion problem, with a speedup of 2-3 seen for fluctuation splitting versus finite volume when solved on the same mesh. However, accurate solutions to problems with small diffusion coefficients can be achieved on coarser meshes using fluctuation splitting rather than finite volume, so that when comparing convergence rates to reach a given accuracy, fluctuation splitting shows a 20-25 speedup over finite volume.

Wood, William A.

Kinematic models of supergranular diffusion on the Sun

We develop kinematic models of diffusion generated by supergranulation at the solar surface. These models use current observations for the size, horizontal velocity, and lifetime of supergranules. Because there is no observational description of the appearance and disappearance of supergranules, we investigate models using several plausible evolution processes, including the effect of different lifetime distribution functions for the cells. The results are quite insensitive to the methods chosen to replace old supergranules, the distribution of cell lifetimes, and even the cell lifetime itself, for mean lifetimes between 15 to 30 hr. Calculated diffusion coefficients range between 500 and 700 sq km/s, in agreement with the best fit diffusion coefficients used by Sheeley and his collaborators to model the large-scale distribution of magnetic fields over the solar surface. However, our models do not explain the field distribution in plage, and they predict that virtually all the strong field in quiet Sun exists in relatively isolated clumps. We suggest possible mechanisms for the creation of plage and the bright network seen in quiet Sun.

Simon, G. W.

Multi-arrival infrasound from meteoroids: Fragmentation signatures versus propagation effects in a fine-scale layered atmosphere

Infrasonic signatures of meteoroid fragmentation are frequently ambiguous: do multiple arrivals signify a complex breakup or merely the distorting effects of a layered atmosphere? Resolving this ambiguity is critical for accurate energy estimates and source reconstruction. In this study, we address this challenge by analyzing a unique regional dataset of well-constrained meteoroid events observed by the Southern Ontario Meteor Network and the co-located Elginfield Infrasound Array. We employ pseudo-differential parabolic equation (PPE) simulations to quantify how fine-scale gravity-wave structures in the stratosphere and lower thermosphere modify acoustic waveforms at ranges <300 km. Our modeling reveals that while fine-scale layering can stretch signals and generate diffuse oscillatory tails, it does not produce discrete, high-amplitude pulse splitting at ranges below ∼140 km. By applying these results to the rare multi-arrival event 20060305, we demonstrate that its distinct double arrival at 100 km range is inconsistent with atmospheric multipathing and provides definitive evidence of separate fragmentation episodes. These findings establish new diagnostic criteria for separating source physics from propagation artifacts, improving the reliability of infrasound as a monitoring tool for natural bolides, space debris re-entries, and catastrophic launch failures.

79 ASTRONOMY AND ASTROPHYSICS

De Novo Design of Proteins That Bind Naphthalenediimides, Powerful Photooxidants with Tunable Photophysical Properties

De novo protein design provides a framework to test our understanding of protein function and build proteins with cofactors and functions not found in nature. Here, we report the design of proteins designed to bind powerful photooxidants and the evaluation of the use of these proteins to generate diffusible small-molecule reactive species. Because excited-state dynamics are influenced by the dynamics and hydration of a photooxidant’s environment, it was important to not only design a binding site but also to evaluate its dynamic properties. Thus, we used computational design in conjunction with molecular dynamics (MD) simulations to design a protein, designated NBP (NDI Binding Protein), that held a naphthalenediimide (NDI), a powerful photooxidant, in a programmable molecular environment. Solution NMR confirmed the structure of the complex. We evaluated two NDI cofactors in this de novo protein using ultrafast pump–probe spectroscopy to evaluate light-triggered intra- and intermolecular electron transfer function. Moreover, we demonstrated the utility of this platform to activate multiple molecular probes for protein labeling.

carbonyls

Uncertainty propagation in a stratospheric model. I - Development of a concise stratospheric model. II - Monte Carlo analysis of imprecisions due to reaction rates

The paper discusses the development of a concise stratospheric model which uses iteration to obtain coupling between interacting species. The one-dimensional, steady-state, diurnally-averaged model generates diffusion equations with appropriate sources and sinks for species odd oxygen, H2O, H2, CO, N2O, odd nitrogen, CH4, CH3Cl, CCl4, CF2Cl2, CFCl3, and odd chlorine. The model evaluates steady-state perturbations caused by injections of chlorine and NO(x) and may be used to predict ozone depletion. The model is used in a Monte Carlo study of the propagation of reaction-rate imprecisions by calculating an ozone perturbation caused by the addition of chlorine. Since the model is sensitive to only 10 of the more than 50 reaction rates considered, only about 1000 Monte Carlo cases are required to span the space of possible results.

Rundel, R. D.

Testing Secondary Models for the Origin of Radio Mini-Halos in Galaxy Clusters

We present an MHD simulation of the emergence of a radio minihalo in a galaxy cluster core in a "secondary" model, where the source of the synchrotron-emitting electrons is hadronic interactions between cosmic-ray protons with the thermal intracluster gas, an alternative to the "reacceleration model" where the cosmic ray electrons are reaccelerated by turbulence induced by core sloshing, which we discussed in an earlier work. We follow the evolution of cosmic-ray electron spectra and their radio emission using passive tracer particles, taking into account the time-dependent injection of electrons from hadronic interactions and their energy losses. We find that secondary electrons in a sloshing cluster core can generate diffuse synchrotron emission with luminosity and extent similar to observed radio minihalos. However, we also find important differences with our previous work. We find that the drop in radio emission at cold fronts is less prominent than that in our reacceleration-based simulations, indicating that in this flavor of the secondary model the emission is more spatially extended than in some observed minihalos. We also explore the effect of rapid changes in the magnetic field on the radio spectrum. While the resulting spectra in some regions are steeper than expected from stationary conditions, the change is marginal, with differences in the synchrotron spectral index of delta(spectral index) less than approximately 0.15-0.25, depending on the frequency band. This is a much narrower range than claimed in the best-observed minihalos and produced in the reacceleration model. Our results provide important suggestions to constrain these models with future observations.

clusters: general aEuro" magnetohydrodynamics (MHD

A Linearized Prognostic Cloud Scheme in NASAs Goddard Earth Observing System Data Assimilation Tools

A linearized prognostic cloud scheme has been developed to accompany the linearized convection scheme recently implemented in NASA's Goddard Earth Observing System data assimilation tools. The linearization, developed from the nonlinear cloud scheme, treats cloud variables prognostically so they are subject to linearized advection, diffusion, generation, and evaporation. Four linearized cloud variables are modeled, the ice and water phases of clouds generated by large-scale condensation and, separately, by detraining convection. For each species the scheme models their sources, sublimation, evaporation, and autoconversion. Large-scale, anvil and convective species of precipitation are modeled and evaporated. The cloud scheme exhibits linearity and realistic perturbation growth, except around the generation of clouds through large-scale condensation. Discontinuities and steep gradients are widely used here and severe problems occur in the calculation of cloud fraction. For data assimilation applications this poor behavior is controlled by replacing this part of the scheme with a perturbation model. For observation impacts, where efficiency is less of a concern, a filtering is developed that examines the Jacobian. The replacement scheme is only invoked if Jacobian elements or eigenvalues violate a series of tuned constants. The linearized prognostic cloud scheme is tested by comparing the linear and nonlinear perturbation trajectories for 6-, 12-, and 24-h forecast times. The tangent linear model performs well and perturbations of clouds are well captured for the lead times of interest.

Precipitation

Diffusive shock acceleration of energetic electrons and the method of generations

The diffusive shock acceleration of energetic electrons at a plane shock is studied by means of the method of generations developed by Petukhov et al. (1986), where the particles are binned according to the number of particle acceleration cycles. The method emphasizes the cyclic character of the shock acceleration process, and takes into account the particle energy increment per cycle, the energy loss per cycle, and the escape probability of particles downstream of the shock. In the limit of a small fractional momentum gain per cycle, the method reproduces the known steady-state semianalytic solution for constant diffusion coefficients on both sides of the shock. It is demonstrated that the method may also be applied to time-dependent shock-acceleration problems.

Webb, G. M.

The role of gravity wave generated advection and diffusion in transport of tracers in the mesosphere

The roles of advection and turbulent diffusion in controlling tracer transport in the meridional plane of the mesosphere are compared using a version of the global primitive equation model for the middle atmosphere developed by Holton and Wehrbein (1980). The results of model sensitivity tests demonstrated that transport in the mesosphere for long-lived species with large-scale heights, such as H2O, CO, and NO(x), is primarily an advective process; on a global scale, small-scale turbulent diffusion produced by gravity wave breaking plays a secondary role. It is concluded that, for such tracers, the eddy diffusion coefficient used in one-dimensional chemical models of the mesosphere should be regarded as a parameterization of the transport by the meridional circulation, not as a parameterization of mixing by small-scale diffusion.

Holton, James R.

Geometry-complete diffusion for 3D molecule generation and optimization

Abstract Generative deep learning methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a denoising diffusion framework. However, such methods are unable to learn important geometric properties of 3D molecules, as they adopt molecule-agnostic and non-geometric GNNs as their 3D graph denoising networks, which notably hinders their ability to generate valid large 3D molecules. In this work, we address these gaps by introducing the Geometry-Complete Diffusion Model (GCDM) for 3D molecule generation, which outperforms existing 3D molecular diffusion models by significant margins across conditional and unconditional settings for the QM9 dataset and the larger GEOM-Drugs dataset, respectively. Importantly, we demonstrate that GCDM’s generative denoising process enables the model to generate a significant proportion of valid and energetically-stable large molecules at the scale of GEOM-Drugs, whereas previous methods fail to do so with the features they learn. Additionally, we show that extensions of GCDM can not only effectively design 3D molecules for specific protein pockets but can be repurposed to consistently optimize the geometry and chemical composition of existing 3D molecules for molecular stability and property specificity, demonstrating new versatility of molecular diffusion models. Code and data are freely available on GitHub .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Three Dimensional Compressible Turbulent Flow Computations for a Diffusing S-Duct With/Without Vortex Generators

Numerical investigations on a diffusing S-duct with/without vortex generators and a straight duct with vortex generators are presented. The investigation consists of solving the full three-dimensional unsteady compressible mass averaged Navier-Stokes equations. An implicit finite volume lower-upper time marching code (RPLUS3D) has been employed and modified. A three-dimensional Baldwin-Lomax turbulence model has been modified in conjunction with the flow physics. A model for the analysis of vortex generators in a fully viscous subsonic internal flow is evaluated. A vortical structure for modeling the shed vortex is used as a source term in the computation domain. The injected vortex paths in the straight duct are compared with the analysis by two kinds of prediction models. The flow structure by the vortex generators are investigated along the duct. Computed results of the flow in a circular diffusing S-duct provide an understanding of the flow structure within a typical engine inlet system. These are compared with the experimental wall static-pressure, static- and total-pressure field, and secondary velocity profiles. Additionally, boundary layer thickness, skin friction values, and velocity profiles in wall coordinates are presented. In order to investigate the effect of vortex generators, various vortex strengths are examined in this study. The total-pressure recovery and distortion coefficients are obtained at the exit of the S-duct. The numerical results clearly depict the interaction between the low velocity flow by the flow separation and the injected vortices.

Cho, Soo-Yong

Generation of Z mode radiation by diffuse auroral electron precipitation

The generation of Z mode waves by diffuse auroral electron precipitation is investigated assuming that a loss cone exists in the upgoing portion of the distribution due to electron interactions with the atmosphere. The waves are generated at frequencies above, but very near, the local electron cyclotron frequency omega(e) and at wave normal angles larger than 90 deg. In agreement with Hewitt et al. (1983), the group velocity is directed downward in regions where the ratio of the upper hybrid frequency omega(pe) to Omega(e) is less than 0.5, so that Z mode waves excited above a satellite propagate toward it and away from the upper hybrid resonance. Z mode waves are excited in a frequency band between Omega(e) and about 1.02 Omega(e), and with maximum growth rates of about 0.001 Omega(e). The amplification length is about 100 km, which allows Z mode waves to grow to the intensities observed by high-altitude satellites.

Dusenbery, P. B.

Computing Shapes Of Cascade Diffuser Blades

Computer program generates sizes and shapes of cascade-type blades for use in axial or radial turbomachine diffusers. Generates shapes of blades rapidly, incorporating extensive cascade data to determine optimum incidence and deviation angle for blade design based on 65-series data base of National Advisory Commission for Aeronautics and Astronautics (NACA). Allows great variability in blade profile through input variables. Also provides for design of three-dimensional blades by allowing variable blade stacking. Enables designer to obtain computed blade-geometry data in various forms: as input for blade-loading analysis; as input for quasi-three-dimensional analysis of flow; or as points for transfer to computer-aided design.

Tran, Ken

Denoising diffusion probabilistic models for generative alloy design

Inverse material design is an extremely challenging optimization task made difficult by, in part, the highly nonlinear relationship linking performance with composition. Quantitative approaches have improved significantly owing to advances in high throughput experimentation and computational thermodynamics. However, existing physics-based tools are mostly forward models; input a chemistry and obtain a prediction. More recently the materials community has leveraged advances in the machine learning community to establish novel inverse design frameworks. Very recently denoising diffusion probabilistic models have been shown to be extremely powerful generators producing synthetic data of various modalities e.g. images, text, audio, tables, etc.. In this work a novel framework for alloy design and optimization is proposed leveraging these class of models. Five key generative tasks are demonstrated (1) unconditional generation (2) composition conditioned generation (3) property conditioned generation (4) multi-feedstock conditioned generation and (5) generative optimization. These methods were tested on three case studies: high entropy alloy design, superalloy binder jet additive manufacturing, and in-situ dual-feedstock wire-arc additive manufacturing. Results indicate that the established models are extremely flexible, expressive, and robust. The architecture’s flexibility and training procedure empower the model to learn complex intra-compositional and composition-property relationships. Furthermore, the probabilistic nature of these models makes them well suited for addressing solution non-uniqueness and tackling uncertainty quantification tasks. While the fidelity and quantity of the underlying training data is paramount, we envision that future alloy design frameworks will make extensive use of these kinds of machine learning models as “search” tools bolstering the utility of experimental and computational approaches.

36 MATERIALS SCIENCE

Low speed test of the aft inlet designed for a tandem fan V/STOL nacelle

An approximately .25 scale model of a Tandem Fan nacelle designed for a Type A V/STOL aircraft configuration was tested in a 10-by-10 foot wind tunnel. A 12 inch, tip driven, turbofan simulator was used to provide the suction source for the aft fan inlet. The front fan inlet was faired over for this test entry. Model variables consisted of a long aft inlet cowl, a short aft inlet cowl, a shaft simulator, blow-in door passages and diffuser vortex generators. Inlet pressure recovery, distortion, inlet angle of attack separation limits were evaluated at tunnel velocities from 0 to 240 knots, angles of attack from -10 to 40 degrees and inlet flow rates representative of throat Mach numbers of 0.1 to 0.6. High inlet performance and stable operation was verified at all design forward speed and angle of attack conditions. The short aft inlet configuration provided exceptionally high pressure recovery except at the highest combination of angle of attack and forward speed. The flow quality at the fan face was somewhat degraded by the addition of blow-in door passages to the long aft inlet configuration due to the pressure disturbances generated by the flow entering the diffuser through the auxiliary air passages.

Rhoades, W. W.

EGRET Diffuse Gamma Ray Maps Between 30 MeV and 10 GeV

This paper presents all-sky maps of diffuse gamma radiation in various energy ranges between 30 MeV and 10 GeV, based on data collected by the EGRET instrument on the Compton Gamma Ray Observatory. Although the maps can be used for a variety of applications, the immediate goal is the generation of diffuse gamma-ray maps which can be used as a diffuse background/foreground for point source analysis of the data to be obtained from new high-energy gamma-ray missions like GLAST and AGILE. To generate the diffuse gamma maps from the raw EGRET maps, the point sources in the Third EGRET Catalog were subtracted out using the appropriate point spread function for each energy range. After that, smoothing was performed to minimize the effects of photon statistical noise. A smoothing length of 1deg was used for the Galactic plane maps. For the all-sky maps, a procedure was used which resulted in a smoothing length roughly equivalent to 4deg. The result of this work is 16 maps of different energy intervals for [b]less than or equal to 20deg, and 32 all-sky maps, 16 in equatorial coordinates (J2000) and 16 in Galactic coordinates.

Cillis, A. N.