Thermal model of a 75 watt
Planar radioisotope thermoelectric generator system for NASA deep space missions and integrated spacecraft power supply
Parker, A. J., Jr.↗
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Results for “Deep generative models”
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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Underplating, anatexis and assimilation of metacarbonate: A possible source for large CO2 fluxes in the deep crust
Recent models for granulite petrogenesis have involved infiltrative streaming of CO2 derived from deep-seated sources, removal of H2O in locally generated silicate melts, or various combinations of these two processes. All these models require a heat source of some type to generate the high crustal temperatures associated with anatexis and granulite-grade metamorphism, and this most likely takes the form of mantle-derived basaltic magma that is either underplated or intruded into the lower continental crust. Huppert and Sparks have recently shown that such underplating is likely to cause rapid, very large-scale melting of the overlying crust (roof rock) over time scales of only a few hundred years. This model is readily applicable to the granulite terrane of Southern India where metacarbonates occur within the deeper parts of the section including the amphibolite-granulite transition zone. Furthermore, it obviates the need to remove low melt fractions from deep crustal rocks as a principal dehydration mechanism; compaction theory has shown this to be a very sluggish process that is unlikely to be important over typical geological time scales. It also avoids any mechanism involving the subduction of large volumes of sedimentary carbonate into the mantle to provide a CO2 source.
Wickham, S. M.↗
Data‐Efficient Generation of Synthetic Microstructures of Polymer‐Bonded Energetic Material With Fine‐Tuned Stable Diffusion
Among current deep learning approaches for synthetic image generation, diffusion-based models stand out in terms of algorithmic stability and ability to retain high-fidelity image features with detailed resolution. Here, in this work, we employ Dreambooth, a method for fine-tuning Stable Diffusion, on X-ray CT images of microstructure of the polymer-bonded form (PBX) of a commonly used high explosive, Pentaerythritol tetranitrate (PETN), which yields generative models for creating synthetic PBX images. The models developed here represent five classes (or ‘lots’) of microstructures and demonstrate successful generation of images of each class with high fidelity, as verified by computed classification accuracy of ∼ 94% or higher. Data augmentation afforded by such image synthesis can be used to more reliably decipher underlying statistics, build processing-structure correlations, recognize off-normal structural anomalies, and identify age-related changes. Ideas related to converting image data into appropriate density mapping and performing mesoscale simulation or surrogate modeling of detonation are also discussed.
Dreambooth↗
GRACE gravity model: assssment in terms of deep ocean currents from hydrography and from the ECCO ocean model
Here we assess the new generation of gravity models, derived from GRACE data. The differences between a global geoid model (one from GRACE data and one the well-known EGM-96), minus a Mean Sea Surface derived from over a decade of altimetric data are compared to hydrographic data from the Levitus compilation and to the ECCO numerical ocean model, which assimilates altimetry and other data.
oceans ocean currents El Nino TOPEX Jason seawinds↗
Diffusion Model-Guided Inverse Design of Bimetallic Catalysts for Ammonia Decomposition
In the past decade, artificial intelligence and deep learning have played increasingly prominent roles in materials design and discovery. Among these, generative AI models, known for their ability to create unique and complex structures, have emerged as state-of-the-art tools for materials screening due to their high efficiency and low computational cost. In catalysis, one of the major challenges is identifying promising material candidates within an immense chemical space. This challenge can be addressed using generative approaches, such as diffusion-based inverse design models. In this study, we present a machine learning-guided workflow that employed a diffusion model for the inverse design of bimetallic alloy catalysts for low-carbon ammonia decomposition, a key reaction for ammonia emission control and sustainable hydrogen production. Catalyst candidates were evaluated using nitrogen adsorption energy as the key descriptor, inspired by multiscale modeling. The proposed workflow identified low-cost, environmentally friendly catalysts with excellent catalytic performance, which have been validated theoretically and experimentally. Our framework decoupled the generative and property-prediction components, enhancing both flexibility and accuracy in the catalytic material design process.
Adsorption↗
Differentiable modeling and optimization of non-aqueous Li-based battery electrolyte solutions using geometric deep learning
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable geometric deep learning (GDL) model for chemical mixtures, DiffMix, which is applied in guiding robotic experimentation and optimization towards fast charging battery electrolytes. In particular, we extend mixture thermodynamic and transport laws by creating GDL-learnable physical coefficients. We evaluate our model with mixture thermodynamics and ion transport properties, where we show improved prediction accuracy and model robustness of Diff-Mix than its purely data-driven variants. Furthermore, with a robotic experimentation setup, Clio, we improve ionic conductivity of electrolytes by over 18.8% within 10 experimental steps, via differentiable optimization built on DiffMix gradients. By combining GDL, mixture physics laws, and robotic experimentation, DiffMix expands the predictive modeling methods for chemical mixtures and enables efficient optimization in large chemical spaces.
25 - ENERGY STORAGE↗
Diurnal Forcing of Planetary Atmospheres
This project investigated and developed models which will assist in developing an understanding of the diurnal forcings in the atmospheres of Mars, Venus, Earth and Jupiter. The differences in the temperatures during the day, and night, generate very deep diurnal boundary layers and strong slope-related winds. A general circulation model (GCM) was adapted for computation of Martian atmospheric dynamics, to simulate the global transport of these atmospheric tracers. The model was applied to the study of the Martian seasonal water cycle. The principles have been applied to venus. The region of study is the upper cloud level, and above rather than the area close to the surface. The model was also applied in efforts to study the evolution of volcanic clouds in the Earth's stratosphere. In particular this was used to model the dispersion of sulfuric acid particles in the atmosphere. A brief study of the application of the tidal theory to the planet Jupiter has been undertaken. The goal of the study is to deduce the source of the tidal dissipation which is thought to have led to the orbital resonances amongst the Galilean satellites and considerable heating of the interiors of Io, Europa, and Ganymede.
Houben, Howard C.↗
A Dynamo Simulation Generating Saturn-Like Small Magnetic Dipole Tilts
Abstract Among planetary dynamos, the magnetic field of Saturn stands out in its exceptional level of axisymmetry. One of its peculiar features is that the magnetic dipole mode is tilted with respect to the planetary rotation axis by only ≈0.007° or less. Numerical dynamo simulations performed in this context have had great difficulty in producing such small dipole tilt angles without introducing ad hoc ingredients such as a latitudinally varying heat flux pattern in the outer layers or stably stratified layers (SSLs). Here we present a numerical dynamo simulation that generates a highly axisymmetric dynamo with a dipole tilt of about ≈0.0008° on average. The model consists of a deep dynamo layer and an overlying low-conductivity layer but without any SSLs. We highlight a novel mechanism where strong differential rotation generated in the atmospheric layer penetrates into the dynamo region, helping to maintain a very small magnetic dipole tilt. Plain Language Summary Saturn's dipole-dominant magnetic field exhibits a very peculiar feature: the dipole component of the planetary magnetic field is tilted by less than ≈0.007° with respect to the planetary spin axis. Numerical simulations performed in this context suggest that if a spatial heat-flux variation is imposed, along with a stably stratified region, on top of an active dynamo layer, then small dipole tilt values can be realized. Here we present a model where extremely small dipole tilt values can be achieved without these ad hoc ingredients. Our simulations demonstrate that dynamo theory allows extremely small dipole tilt values in a relatively simple model configuration.
Rakesh Kumar Yadav↗
Leveraging interpolation models and error bounds for verifiable scientific machine learning
Effective verification and validation techniques for modern scientific machine learning workflows are challenging to devise. Statistical methods are abundant and easily deployed, but often rely on speculative assumptions about the data and methods involved. Error bounds for classical interpolation techniques can provide mathematically rigorous estimates of accuracy, but often are difficult or impractical to determine computationally. Here, in this work, we present a best-of-both-worlds approach to verifiable scientific machine learning by demonstrating that (1) multiple standard interpolation techniques have informative error bounds that can be computed or estimated efficiently; (2) comparative performance among distinct interpolants can aid in validation goals; (3) deploying interpolation methods on latent spaces generated by deep learning techniques enables some interpretability for black-box models. We present a detailed case study of our approach for predicting lift-drag ratios from airfoil images. Code developed for this work is available in a public Github repository.
97 MATHEMATICS AND COMPUTING↗
Simulator of Space Communication Networks
Multimission Advanced Communications Hybrid Environment for Test and Evaluation (MACHETE) is a suite of software tools that simulates the behaviors of communication networks to be used in space exploration, and predict the performance of established and emerging space communication protocols and services. MACHETE consists of four general software systems: (1) a system for kinematic modeling of planetary and spacecraft motions; (2) a system for characterizing the engineering impact on the bandwidth and reliability of deep-space and in-situ communication links; (3) a system for generating traffic loads and modeling of protocol behaviors and state machines; and (4) a system of user-interface for performance metric visualizations. The kinematic-modeling system makes it possible to characterize space link connectivity effects, including occultations and signal losses arising from dynamic slant-range changes and antenna radiation patterns. The link-engineering system also accounts for antenna radiation patterns and other phenomena, including modulations, data rates, coding, noise, and multipath fading. The protocol system utilizes information from the kinematic-modeling and link-engineering systems to simulate operational scenarios of space missions and evaluate overall network performance. In addition, a Communications Effect Server (CES) interface for MACHETE has been developed to facilitate hybrid simulation of space communication networks with actual flight/ground software/hardware embedded in the overall system.
Clare, Loren↗
Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions
Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase
Photon- and field-induced charge transfer has central importance in the generation and storage of electricity, the novel properties of materials, photo-induced catalysis, and electro-optic activity (e.g., photovoltaic cells, fuel cells, and organic chromophores for use in optical fibers and light-emission diodes). These non-equilibrium electronic and chemical transformations are probed by ultrafast, nonlinear spectroscopies. Accurate simulations play a crucial role in our ability to understand, optimize, and control these transformations. This project applies modern deep learning and machine learning (ML) methods to dramatically improve models of electronic dynamics, electronic-nuclear dynamics, and spectroscopic measurements for improved simulations of chemistry in complex environments, far from equilibrium phenomena, and processes in extreme environments, such as materials exposed to strong or resonant fields. This project develops accurate neural net models that go beyond predictive capability to also provide new insight into the fundamental physics underlying electron and nuclear dynamics. To achieve its objectives, this project explores and develops customized versions of high-capacity deep learning algorithms/models. These techniques are developed with an emphasis on fundamental chemical insight, not just predictive accuracy, to assist the development of the next generation of quantum simulation methods.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Deep Learning and Uncertainty Quantification for Climate Resilience
Modeling and monitoring of earth’s processes through physical models and satellite observations at high resolutions is crucial for ensuring society’s ability to adapt to climate change. Deep learning (DL) has been shown to be a valuable tool for generating high resolution data, emulating physical models, and detecting weather patterns which can then be used to inform stakeholders and decision makers. However, both the data and model parameters contain substantial uncertainties that may alter users’ decisions. In this work we present two DL applications on high-resolution climate and satellite datasets using Bayesian neural networks to generate well calibrated uncertainty estimates.
Vandal, Thomas↗
Multi-Agent Motion Planning using Deep Learning for Space Applications
State-of-the-art motion planners cannot scale to a large number of systems. Motion planning for multiple agents is an NP (non-deterministic polynomial-time) hard problem, so the computation time increases exponentially with each addition of agents. This computational demand is a major stumbling block to the motion planner's application to future NASA missions involving the swarm of space vehicles. We applied a deep neural network to transform computationally demanding mathematical motion planning problems into deep learning-based numerical problems. We showed optimal motion trajectories can be accurately replicated using deep learning-based numerical models in several 2D and 3D systems with multiple agents. The deep learning-based numerical model demonstrates superior computational efficiency with plans generated 1000 times faster than the mathematical model counterpart.
Madani, Ramtin↗
Formal methods for test case generation
The invention relates to the use of model checkers to generate efficient test sets for hardware and software systems. The method provides for extending existing tests to reach new coverage targets; searching *to* some or all of the uncovered targets in parallel; searching in parallel *from* some or all of the states reached in previous tests; and slicing the model relative to the current set of coverage targets. The invention provides efficient test case generation and test set formation. Deep regions of the state space can be reached within allotted time and memory. The approach has been applied to use of the model checkers of SRI's SAL system and to model-based designs developed in Stateflow. Stateflow models achieving complete state and transition coverage in a single test case are reported.
Rushby, John↗
ProtoDUNE-VD for Beyond the Standard Model Searches: Initial Studies and Future Prospects
The Deep Underground Neutrino Experiment (DUNE) is a next-generation long-baseline neutrino program designed to address fundamental questions in neutrino and astroparticle physics. ProtoDUNE, operating at the CERN Neutrino Platform, serves as a full-scale prototype for the DUNE Far Detector. In particular, the ProtoDUNE Vertical Drift (ProtoDUNE-VD) detector provides a powerful testbed for validating reconstruction and event selection techniques for future DUNE operations. In addition to detector R&D, ProtoDUNE enables a novel parasitic beam-dump search for beyond-the-Standard-Model (BSM) particles. However, it faces several challenges. Most notably, the ProtoDUNE-VD modules operate on the surface and are consequently exposed to an intense flux of cosmic rays, which requires a dedicated trigger. In addition, standard neutrinos are also produced in the T2 target area from the decay of unstable mesons, constituting a relevant background, which needs to be well understood and characterized a priori. We present the first studies based on 2025 data taken with a trigger designed to identify neutrino candidates at ProtoDUNE-VD. ProtoDUNE-VD’s high-resolution LArTPC imaging allows detailed reconstruction of decay and scattering signatures. This work demonstrates the complementarity of traditional tools such as Pandora and modern machine-learning approaches, providing key input for atmospheric neutrino and rare-event searches in the DUNE Vertical Drift program.
Bagdu, Halit [U. Iowa, Iowa City]↗
An 810 ft/sec soil impact test of a 2-foot diameter model nuclear reactor containment system
A soil impact test was conducted on a 880-pound 2-foot diameter sphere model. The impact area consisted of back filled desert earth and rock. The impact generated a crater 5 feet in diameter by 5 feet deep. It buried itself a total of 15 feet - as measured to the bottom of the model. After impact the containment vessel was pressure checked. No leaks were detected nor cracks observed.
Puthoff, R. L.↗
From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗