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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 127 records · Page 7

SO(3)-invariance of informed-graph-based deep neural network for anisotropic elastoplastic materials

This work examines the frame-invariance (and the lack thereof) exhibited in simulated anisotropic elasto-plastic responses generated from supervised machine learning of classical multi-layer and informed-graph-based neural networks, and proposes different remedies to fix this drawback. The inherent hierarchical relations among physical quantities and state variables in an elasto-plasticity model are first represented as informed, directed graphs, where three variations of the graph are tested. While feed-forward neural networks are used to train path-independent constitutive relations (e.g., elasticity), recurrent neural networks are used to replicate responses that depends on the deformation history, i.e. or path dependent. In dealing with the objectivity deficiency, we use the spectral form to represent tensors and, subsequently, three metrics, the Euclidean distance between the Euler Angles, the distance from the identity matrix, and geodesic on the unit sphere in Lie algebra, can be employed to constitute objective functions for the supervised machine learning. In this, the aim is to minimize the measured distance between the true and the predicted 3D rotation entities. Following this, we conduct numerical experiments on how these metrics, which are theoretically equivalent, may lead to differences in the efficiency of the supervised machine learning as well as the accuracy and robustness of the resultant models. Neural network models trained with tensors represented in component form for a given Cartesian coordinate system are used as a benchmark. Our numerical tests show that, even given the same amount of information and data, the quality of the anisotropic elasto-plasticity model is highly sensitive to the way tensors are represented and measured. The results reveal that using a loss function based on geodesic on the unit sphere in Lie algebra together with an informed, directed graph yield significantly more accurate rotation prediction than the other tested approaches.

42 ENGINEERING↗

Kernel learning backward SDE filter for data assimilation

In this paper, we develop a kernel learning backward SDE filter method to estimate the state of a stochastic dynamical system based on its partial noisy observations. A system of forward backward stochastic differential equations is used to propagate the state of the target dynamical model, and Bayesian inference is applied to incorporate the observational information. Further, to characterize the dynamical model in the entire state space, we introduce a kernel learning method to learn a continuous global approximation for the conditional probability density function of the target state by using discrete approximated density values as training data. Numerical experiments demonstrate that the kernel learning backward SDE is highly effective.

97 MATHEMATICS AND COMPUTING↗

Post-Fukushima Research and Development Strategy for MELCOR

Numerous MELCOR modeling improvements and analyses have been performed in the time since the severe accidents at Fukushima Daiichi Nuclear Power Station that occurred in March 2011. This report briefly summarizes the related accident reconstruction and uncertainty analysis efforts. It further discusses a number of potential pursuits to further advance MELCOR modeling and analysis of the severe accidents at Fukushima Daiichi and severe accident modeling in general. Proposed paths forward include further enhancements to identified MELCOR models primarily impacting core degradation calculations, and continued application of uncertainty analysis methods to improve model performance and a develop deeper understanding of severe accident progression.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A new tubular ironless linear induction motor using non-interrupted winding method

The ironless linear induction motor device can be used for any application which requires a large motion span or rotation restrictedly by the ironless feature due to the strong magnetic field environment. One of the possible applications is ITER diagnostics shutters. The tokamak reactor systems have a severe radiation issue during the operation. The traditional Kapton-insulated wires have significantly lower radiation resistance than an expected large radiation dose at ITER Motion Stark Effect (MSE) shutter location. Furthermore, the traditional single-sided linear induction motor winds the wire to make the N-turn pitch coils independently and then connect them in series to make a one-phase winding. Therefore, it is a big challenge to make so many radiation-protection connectors in such a limited space as inside the vacuum vessel of fusion reactors. The approved mineral-insulated kinds of cables need a large bend radius for the end turns, so the traditional single-sided linear motor with two-layer three-phase windings need to be upgraded to the tubular linear motors. The new proposed tubular ironless linear induction motor can not only overcome the large bend radius issue with the mineral-insulated cables but also allow the motor coils wound continuously around the tubular-shaped stator, forward and backward N times to make a N-turn winding for each phase, in order to resolve the radiation protection issue with the winding connection. The 3D transient Maxwell electromagnetic model with a tubular three-phase linear induction motor has been analyzed. Furthermore, this paper will present the detailed design and winding method of ironless linear induction motor actuators, and results of the 3D transient numerical simulation of the actuator performance.

Ironless↗

Groundwater Circulation Within the Mountain Block: Combining Flow and Transport Models With Magnetotelluric Observations to Untangle Its Nested Nature

Abstract Mountains are vital water sources for humans and ecosystems, continuously replenishing lowland aquifers through surface runoff and mountain recharge. Quantifying these fluxes and their relative importance is essential for sustainable water resource management. However, our mechanistic understanding of the flow and transport processes determining the connection between the mountain block and the basin aquifer remains limited. Traditional conceptualizations assume groundwater circulation within the mountain block is predominantly shallow. This view neglects the role of deep groundwater flowpaths significantly contributing to the water, solute, and energy budgets. Overcoming these limitations requires a holistic characterization of the multiscale nature of groundwater flow along the mountain‐to‐valley continuum. As a proof‐of‐concept, we use a coupled groundwater flow and transport model to design a series of numerical experiments that explore the role of geology, topography, and weathering rates in groundwater circulation and their resulting resistivity patterns. Our results show that accumulating solutes near stagnation zones create contrasting electrical resistivity patterns that separate local, intermediate, and regional flow cells, presenting a target for magnetotelluric observations. To demonstrate the sensitivity of magnetotelluric data to features in our resistivity models, we use the MARE2DEM electromagnetic modeling code to perform forward and inverse simulations. This study highlights the potential of magnetotelluric surveys to image the resistivity structure resulting from multiscale groundwater circulation through relatively impervious crystalline basement rocks in mountainous terrains. This capability could change our understanding of the critical zone, offering a holistic perspective that includes deep groundwater circulation and its role in conveying solutes and energy.

54 ENVIRONMENTAL SCIENCES↗

Institutional Computing: Annual Progress Report, Precision early universe simulations to constrain nuclear reactions and beyond standard model physics

The current one-year allocation (w20 qburst) is the first year in a two year allocation of the same name. The project has supported two publications in peer-review journals, another manuscript in preparation for publication, a white paper for the Astro2020 Decadal Survey, and a number of talks (see below). Code development continues on implementing a neutrino quantum kinetic equation solver into BURST, now called QBURST. While implementing coherent and forward-scattering processes into the dynamical neutrino evolution equations, multiple numerical issues have appeared. We have remedied a number of these issues through extensive debugging and testing, which include streamlining interpolation and implementing new ODE integration techniques. Further testing is required to solve the problem at a precision of better than one part in 10 6 . We expect that we will understand the numerical difficulties and implement solutions by end of year 2021.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Material-dependent photon ionizing radiation effects in Si and GaAs PIN diodes: A numerical investigation

We present a finite-element drift-diffusion-Poisson model in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework to compare the radiation response of silicon (Si) and gallium arsenide (GaAs) PIN diodes under high-energy photon irradiation. The model solves coupled carrier continuity and Poisson’s equations with Shockley-Read-Hall recombination, and is verified against standard analytical J-V behavior. Using a simplified 1D geometry with ideal Ohmic contacts, we quantify device response under forward and reverse bias with a 100 MeV photon flux. Under forward bias, Si exhibits markedly greater radiation sensitivity than GaAs, including larger increases in current density, stronger local field and carrier-product perturbations, and higher recombination. Under reverse bias, GaAs shows larger radiation-induced photocurrent and broader current-density peaks near junctions, indicating an advantage for photodetection. Integrated steady-state recombination is consistently higher in Si across voltages. Under periodic photon pulses, GaAs produces higher-amplitude photoresponse and settles more rapidly than Si. These results highlight material-dependent trade-offs for radiation-tolerant, high-speed optoelectronics and provide guidance for selecting PIN architectures in aerospace, nuclear, and high-energy physics environments.

36 MATERIALS SCIENCE↗

Emulation With Uncertainty Quantification of Regional Sea‐Level Change Caused by the Antarctic Ice Sheet

Abstract Projecting regional sea‐level change under various climate‐change scenarios typically involves running forward simulations of the Earth's gravitational, rotational and deformational (GRD) response to ice‐mass change, which requires substantial computational cost if applied to probabilistic frameworks requiring thousands to millions of samples. Here we build emulators of regional sea‐level change at 27 coastal locations, due to the GRD effects associated with future Antarctic Ice Sheet mass change over the 21st century. The emulators are evaluated against a numerical sea‐level model applied to an ensemble of ice‐sheet model simulations of the Antarctic Ice Sheet through 2100. We build a physics‐based emulator using a recent sensitivity kernel approach and compare it to machine learning based emulators (neural network and conditional variational autoencoder methods). In order to quantify uncertainty, we derive well‐calibrated prediction intervals for regional sea‐level change via split‐conformal inference and linear regression, and show that Monte Carlo dropout does not yield well‐calibrated uncertainties in this instance. We also demonstrate substantial gains in computational efficiency using both the physics‐based emulator and neural networks in comparison to the numerical model for the complete regional sea‐level solution. Overall, we find the physics‐based emulator modestly outperforms the machine learning emulators for this problem.

58 GEOSCIENCES↗

Optimal experimental design for prediction based on push-forward probability measures

Incorporating experimental data is essential for increasing the credibility of simulation-aided decision making and design. This paper presents a method which uses a computational model to guide the optimal acquisition of experimental data to produce data-informed predictions of quantities of interest (QoI). Many strategies for optimal experimental design (OED) select data that maximize some utility that measures the reduction in uncertainty of uncertain model parameters, for example the expected information gain between prior and posterior distributions of these parameters. In this paper, we seek to maximize the expected information gained from the pushforward of an initial (prior) density to the push-forward of the updated (posterior) density through the parameter-to-prediction map. The formulation presented is based upon the solution of a specific class of stochastic inverse problems which seeks a probability density that is consistent with the model and the data in the sense that the push-forward of this density through the parameter-to-observable map matches a target density on the observable data. While this stochastic inverse problem forms the mathematical basis for our approach, we develop a one-step algorithm, focused on push-forward probability measures, that leverages inference-for-prediction to bypass constructing the solution to the stochastic inverse problem. A number of numerical results are presented to demonstrate the utility of this optimal experimental design for prediction and facilitate comparison of our approach with traditional OED.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A phenomenological wobbling model for isolated pulsars and the braking index

ABSTRACT An isolated pulsar is a rotating neutron star possessing a very high magnetic dipole moment, thus providing a powerful radiating mechanism. These stars loose rotational energy E through various processes, including a plasma wind originating from a highly magnetized magnetosphere and the emission of magnetic dipole radiation (MDR). Such phenomena produce a time decreasing angular velocity Ω(t) of the pulsar that is usually quantified in terms of its braking index. Although these mechanisms are widely acknowledged as the primary drivers of the spin evolution of isolated pulsars, it is plausible that other contributing factors influencing this effect have yet to be comprehensively investigated. Most of young isolated pulsars present a braking index different from that given by the MDR and plasma wind processes. Working in the weak field (Newtonian) limit, we take in this work a step forward in describing the evolution of such a system by allowing the star’s shape to wobble around an ellipsoidal configuration as a backreaction effect produced by its rotational deceleration. It is assumed that an internal damping of the oscillations occurs, thus introducing another form of energy loss in the system, and this phenomenon may be related to the deviation of the braking index from the models based on $\dot{E} \sim -\Omega ^4$ predictions. Numerical calculations suggest that the average braking index for typical isolated pulsars can be thus explained by a simple phenomenological model.

Araujo, E. C. A. (ORCID:0000000213520879)↗

Simulation study of chemo-mechanical impacts of CO 2 injection in morrow b sandstone reservoir

Here, this study investigates the impacts of geomechanical and geochemical changes on carbon storage in a partially depleted oil reservoir, using results from four different coupled simulation models. Models were used to examine the relative importance of storage mechanisms, and how changing reservoir parameters might affect these mechanisms through time. The study uses data from a Morrowan sandstone reservoir in the Farnsworth Unit (FWU), Ochiltree County, Texas which is currently undergoing CO 2 enhanced oil recovery (EOR). Partially depleted oil reservoirs such as the FWU offer attractive carbon utilization and/or storage targets because of existing infrastructure and economic benefits from incremental oil recovery as well as tax credits. However, prediction of storage capacity or long-term fluid migration in these fields can be difficult because of the wide variation in formation fluids and operational histories that may have undergone. CO 2 injection can cause complex geomechanical and geochemical responses in a reservoir as a result of interplay between dynamic changes in pore pressure, reservoir temperature, fluid composition, and interactions between formation fluids, CO 2 , and reservoir rock. Thus, multiple coupled numerical simulation models must be developed and used to more precisely understand what CO 2 storage mechanisms are most significant, as well as the long-term fate of the stored CO 2 . Our study used results from hydrodynamic, coupled hydro-geomechanical, coupled hydro-geochemical, and coupled hydro-geomechanical-geochemical models to examine how changes in geomechanical and geochemical properties can impact the injectivity or storage capacity of CO 2 . Models simulated historical field operations and then forward-modeled a water-alternate-gas (WAG) operation for 20 years, followed by a 1000-year post-injection monitoring. The work demonstrates that in this specific reservoir, geomechanical impacts appear to be more significant than any geochemical processes, which showed minimal impact on reservoir properties. Furthermore, these simulation scenarios corroborated other studies showing more than 90% of CO 2 injected are being stored and will remain stored in the reservoir. The study was able to draw on a rich set of data from this currently operational project for the work. Because the Morrow is a widespread oil-bearing reservoir in the midcontinent of the United States and is fairly typical of many sandstone reservoirs elsewhere, the study has significance beyond the boundaries of our field area.

58 GEOSCIENCES↗

Physically motivated analytical expression for the temperature dependence of the zero-field splitting of the nitrogen-vacancy center in diamond

The temperature dependence of the zero-field splitting (ZFS) between the | $m_s$ = 0 $\rangle$ and | $m_s$ = ±1 $\rangle$ levels of the nitrogen-vacancy (NV) center's electronic ground-state spin triplet can be used as a robust nanoscale thermometer in a broad range of environments. However, despite numerous measurements of this dependence in different temperature ranges, to our knowledge no analytical expression has been put forward that captures the scaling of the ZFS of the NV center across all relevant temperatures. Here we present a simple, analytical, and physically motivated expression for the temperature dependence of the NV center's ZFS that matches all experimental observations, in which the ZFS shifts in proportion to the occupation numbers of two representative phonon modes. In contrast to prior models our expression does not diverge outside the regions of fitting. In conclusion, we show that our model quantitatively matches experimental measurements of the ZFS from 15 to 500 K in single NV centers in ultrapure bulk diamond, and we compare our model and measurements to prior models and experimental data.

36 MATERIALS SCIENCE↗

Compilation of a Solar Mirror Materials Database and an Analysis of Natural and Accelerated Mirror Exposure and Degradation

The National Renewable Energy Laboratory (NREL) has been conducting exposure experiments on solar reflectors for over four decades. Thousands of mirror samples from over one hundred suppliers have been exposed to and monitored in a range of relevant environments. These test conditions include outdoor test settings and several controlled laboratory environments. These samples have been rigorously individually characterized using a series of reflectance measurements, visual inspections, and in some cases, in-depth composition analysis to identify degradation modes, reflectance losses, and other mirror properties integral to understanding the solar reflector's life cycle. Here, this paper compiles the decades of measurement data into a concise statistical analysis. It includes exposure and degradation data for numerous reflector types, including secondary-surface reflector permutations of polymer and glass superstrates with silver and aluminum reflectors as well as front-surface reflectors. The results herein are intended to analyze environmental stressors and degradation trends among various historical and state-of-the-art solar reflectors. It may be used to support solar reflector design, effective testing methodology, and inform manufacturing decisions moving forward. Presented are the results of the compiled database and an initial analysis for degradation rate modeling using full-spectrum and wavelength-dependent approaches. The database is a growing resource hosted on a live, publicly accessible website. In conjunction with the analysis presented here, it provides a valuable resource to the solar reflector manufacturing and testing industry.

14 SOLAR ENERGY↗

Gaussian Mixture Model Solvers for the Boltzmann Equation

This report documents our experience constructing a numerical method for the collisional Boltzmann equation that is capable of accurately capturing the collisionless through strongly collisional limits. We explore three different functional representations and present a detailed account of a numerical method based on a spatially dependent Gaussian mixture model (GMM). The Kullback-Leibler divergence is used as a closeness measure and various expectation maximization (EM) solution algorithms are implemented to find a compact representation in velocity space for distribution functions that exhibit significant non-Maxwellian character. We discuss issues that appear with this representation over a range of Knudsen numbers for a prototypical test problem and demonstrate that the strongly collisional limit recovers a solution to Euler's equations. Looking forward, this approach is broadly applicable to the non-relativistic and relativistic collisional Vlasov equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Relativistic diffusion model for hadron production in p -Pb collisions at energies available at the CERN Large Hadron Collider

We investigate charged-hadron production in relativistic heavy-ion collisions of asymmetric systems within a nonequilibrium-statistical framework. Calculated centrality-dependent pseudorapidity distributions for p-Pb collisions at s NN = 5.02 and 8.16 TeV are compared with data from the Large Hadron Collider. Our approach combines a relativistic diffusion model with formulations based on quantum chromodynamics while utilizing numerical solutions of a Fokker-Planck equation to account for the shift and broadening of the fragmentation sources for particle-production with respect to the stopping (net-baryon) rapidity distributions. To represent the centrality dependence of charged-hadron production in asymmetric systems over a broad region of pseudorapidities, the consideration and precise modeling of the fragmentation sources, along with the central gluon-gluon source, is found to be essential. Specifically, this results in an inversion of the particle-production amplitude from backward to forward dominance when transitioning from central to peripheral collisions, in agreement with recent ATLAS and ALICE p-Pb data at s NN = 5.02 T e V . Published by the American Physical Society 2024

Schulz, Philipp (ORCID:0009000266642148)↗

Spatiotemporal spread of perturbations in power-law models at low temperatures: Exact results for classical out-of-time-order correlators

Here, we present exact results for the classical version of the out-of-time-order commutator (OTOC) for a family of power-law models consisting of N particles in one dimension and confined by an external harmonic potential. These particles are interacting via power-law interaction of the form ∝ $Σ_{i,j=(i≠j)}^{N}$ |x i -x j | -k for every k>1 where x i is the position of the i th particle. We present numerical results for the OTOC for finite N at low temperatures and short enough times so that the system is well approximated by the linearized dynamics around the many-body ground state. In the large-N limit, we compute the ground-state dispersion relation in the absence of external harmonic potential exactly and use it to arrive at analytical results for OTOC. We find excellent agreement between our analytical results and the numerics. We further obtain analytical results in the limit where only linear and leading nonlinear (in momentum) terms in the dispersion relation are included. The resulting OTOC is in agreement with numerics in the vicinity of the edge of the “light cone.” We find remarkably distinct features in OTOC below and above k=3 in terms of going from non-Airy behavior (1 < k < 3) to an Airy universality class (k>3). We present certain additional rich features for the case k=2 that stem from the underlying integrability of the Calogero-Moser model. We present a field theory approach that also assists in understanding certain aspects of OTOC such as the sound speed. Our findings are a step forward towards a more general understanding of the spatiotemporal spread of perturbations in long-range interacting systems.

1-dimensional systems↗

Long-time simulations for fixed input states on quantum hardware

Publicly accessible quantum computers open the exciting possibility of experimental dynamical quantum simulations. While rapidly improving, current devices have short coherence times, restricting the viable circuit depth. Despite these limitations, we demonstrate long-time, high fidelity simulations on current hardware. Specifically, we simulate an XY-model spin chain on Rigetti and IBM quantum computers, maintaining a fidelity over 0.9 for 150 times longer than is possible using the iterated Trotter method. Our simulations use an algorithm we call fixed state Variational Fast Forwarding (fsVFF). Recent work has shown an approximate diagonalization of a short time evolution unitary allows a fixed-depth simulation. fsVFF substantially reduces the required resources by only diagonalizing the energy subspace spanned by the initial state, rather than over the total Hilbert space. We further demonstrate the viability of fsVFF through large numerical simulations, and provide an analysis of the noise resilience and scaling of simulation errors.

97 MATHEMATICS AND COMPUTING↗

Probing gluon saturation with forward di-hadron correlations in proton-nucleus collisions

We present a detailed numerical investigation of semi-inclusive forward di-hadron production in proton–nucleus collisions employing the Color Glass Condensate effective theory. We focus on the regime where di-hadrons are produced nearly back-to-back in the transverse plane, thereby justifying a transverse-momentum-dependent factorization approach in terms of small-x gluon distributions. Our computation integrates several key elements: i) non-linear rapidity evolution via the Balitsky–Kovchegov equation with running coupling, ii) both perturbative and non-perturbative Sudakov resummation, and iii) a phenomenologically constrained model for the initial conditions for small-x gluon distributions. We compare this phenomenological framework to experimental data from the STAR Collaboration on azimuthal correlations in forward di-pion production in both proton–proton and proton–gold collisions. We analyze the systematic theoretical uncertainties associated with the saturation scales of nuclei at the initial scale for rapidity evolution and with those associated with the hadronization process. Finally, we make predictions for the kinematics anticipated to be covered by the ALICE Forward Calorimeter (FoCal) upgrade at the Large Hadron Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗