Search NASA⌕ Search

SEARCH · Search NASA

Results for “differentiable simulation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Conceptual design study of neutron detectors for safeguards measurement of an irradiated pebble

Nuclear material control and accounting (MC&A) of pebble-bed reactors (PBRs) is challenging because a PBR utilizes hundreds of thousands of identical, unmarked pebbles that are continuously recirculated through the core. To develop tools that enable the implementation of international safeguards, especially in the context of MC&A of spent pebbles, we designed and simulated three neutron detection concepts to determine fissile content in individual pebbles: a differential die-away (DDA) detector, a californium interrogation prompt neutron (CIPN) detector, and a passive neutron albedo reactivity (PNAR) detector using Monte Carlo calculations. Burnup calculations were performed on the spent pebbles from the PBMR-400 classic PBR. The varying neutron and gamma source terms, and isotopic compositions in the spent pebbles calculated at various burnup levels were used in the neutron detector models. DDA was found to be sensitive to the number of passes a pebble has had through the core and to the fissile content contained in a spent pebble. Optimization in the DDA design further increased the neutron count rates and thus reduced counting uncertainty. Meanwhile, passive neutron counting using the same detector body could distinguish pebbles with different numbers of passes, but its response was dominated by neutron-emitting actinides and was not sensitive to fissile content. On the other hand, the PNAR technique was not viable for a single pebble but performed reasonably for a 27-pebble array, which suggested potential use for verification measurements of containers filled with 27 or more spent pebbles.

CIPN↗
DOE OSTI2020

Scalable line and plane relaxation in a parallel structured multigrid solver

The efficient solution of sparse, linear systems that arise through the discretization of partial differential equations remains a key challenge for a range of high performance scientific simulations. One approach for reducing data movement and improving performance is by exposing and exploiting structure in a problem through the use of robust structured multilevel solvers. By choosing coarsening that preserves the structure of the problem, these methods maintain efficient structured computation and communication throughout the multigrid hierarchy. However, when coarsening is not permitted to be dependent on the operator, anisotropy must be addressed by the smoother — producing error compatible for coarse-grid correction with structured coarsening. Here, the components required in a scalable parallel structured solver are described with a focus on memory and communication efficiency of robust smoothers. While the implementation of communication and memory reduction techniques in smoothers integrated in a complete 3D solver present a significant engineering challenge, a novel approach is proposed that addresses these challenges systematically through a change to the solver’s execution model. Enabled by user-level threading paired with a set of data and communication abstractions, this approach permits seamless aggregation of communication in plane smoothers — directly reusing code for a 2D distributed multilevel cycle. Results show an effective reduction in communication costs for coarse-grid problems, and result in a speedup of 8.7x in smoothing routines shown in Fig. 12 using this approach. This produces a significant improvement to strong scalability while maintaining favorable weak scaling behavior. Finally, a parallel scaling study using a series of refined meshes is included that demonstrates the effectiveness of this approach in an application of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Predicting the single-site and multi-site event discrimination power of dual-phase time projection chambers

Dual-phase xenon time projection chambers (TPCs) are widely used in searches for rare dark matter and neutrino interactions, in part because of their excellent position reconstruction capability in 3D. Despite their millimeter-scale resolution along the charge drift axis, xenon TPCs face challenges in resolving single-site (SS) and multi-site (MS) interactions in the transverse plane. In this paper, we build a generic TPC model with an idealized signal readout, and use Fisher Information (FI) to predict its theoretical capability of differentiating SS and MS events using the electroluminescence signal. We also demonstrate via simulation that, when only statistical photon noise is present, the theoretical limits can be approached with conventional reconstruction algorithms like maximum likelihood estimation, and with a convolutional neural network classifier. The implications of this study on future TPC experiments will be discussed.

Physics↗
DOE OSTI2025

Network-Aware and Welfare-Maximizing Dynamic Pricing for Energy Sharing

The proliferation of behind-the-meter (BTM) distributed energy resources (DER) within the electrical distribution network presents significant supply and demand flexibilities, but also introduces operational challenges such as voltage spikes and reverse power flows. In response, this paper proposes a network-aware dynamic pricing framework tailored for energy-sharing coalitions that aggregate small, but ubiquitous, BTM DER downstream of a distribution system operator's (DSO) revenue meter that adopts a generic net energy metering (NEM) tariff. By formulating a Stackelberg game between the energy-sharing market leader and its prosumers, we show that the dynamic pricing policy induces the prosumers toward a network-safe operation and decentrally maximizes the energysharing social welfare. The dynamic pricing mechanism involves a combination of a locational ex-ante dynamic price and an ex-post allocation, both of which are functions of the energy sharing's BTM DER. The ex-post allocation is proportionate to the price differential between the DSO NEM price and the energy-sharing locational price. Simulation results using real DER data and the IEEE 13-bus test systems illustrate the dynamic nature of network-aware pricing at each bus, and its impact on voltage.

aggregates↗
DOE OSTI2025

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Estimate of the Mass and Radial Profile of the Orphan–Chenab Stream's Dwarf-galaxy Progenitor Using MilkyWay@home

We fit the mass and radial profile of the Orphan–Chenab Stream's (OCS) dwarf-galaxy progenitor by using turnoff stars in the Sloan Digital Sky Survey and the Dark Energy Camera to constrain N-body simulations of the OCS progenitor falling into the Milky Way on the 1.5 PetaFLOPS MilkyWay@home distributed supercomputer. We infer the internal structure of the OCS's progenitor under the assumption that it was a spherically symmetric dwarf galaxy composed of a stellar system embedded in an extended dark matter halo. We optimize the evolution time, the baryonic and dark matter scale radii, and the baryonic and dark matter masses of the progenitor using a differential evolution algorithm. The likelihood score for each set of parameters is determined by comparing the simulated tidal stream to the angular distribution of OCS stars observed in the sky. We fit the total mass of the OCS's progenitor to (2.0 ± 0.3) × 10 7 M ⊙ with a mass-to-light ratio of γ = 73.5 ± 10.6 and (1.1 ± 0.2) × 10 6 M ⊙ within 300 pc of its center. Within the progenitor's half-light radius, we estimate a total mass of (4.0 ± 1.0) × 10 5 M ⊙ . We also fit the current sky position of the progenitor's remnant to be (α, δ) = ((166.0 ± 0.9)°, (–11.1 ± 2.5)°) and show that it is gravitationally unbound at the present time. The measured progenitor mass is on the low end of previous measurements and, if confirmed, lowers the mass range of ultrafaint dwarf galaxies. Our optimization assumes a fixed Milky Way potential, OCS orbit, and radial profile for the progenitor, ignoring the impact of the Large Magellanic Cloud.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Differentiating Three-Dimensional Molecular Structures Using Laser-Induced Coulomb Explosion Imaging

Coulomb explosion imaging (CEI) with x-ray free electron lasers has recently been shown to be a powerful method for obtaining detailed structural information of gas-phase planar ring molecules [R. Boll et al., X-ray multiphoton-induced Coulomb explosion images complex single molecules, Nat. Phys. 18, 423 (2022).]. In this Letter, we investigate the potential of CEI driven by a tabletop laser and extend this approach to differentiating three-dimensional structures. We study the static CEI patterns of planar and nonplanar organic molecules that resemble the structures of typical products formed in ring-opening reactions. Here, our results reveal that each molecule exhibits a well-localized and distinctive pattern in three-dimensional fragment-ion momentum space. We find that these patterns yield direct information about the molecular structures and can be qualitatively reproduced using a classical Coulomb explosion simulation. Our findings suggest that laser-induced CEI can serve as a robust method for differentiating molecular structures of organic ring and chain molecules. As such, it holds great promise as a method for following ultrafast structural changes, e.g., during ring-opening reactions, by tracking the motion of individual atoms in pump-probe experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Extending JuTrack’s capabilities to the FRIB accelerator to enhance online modeling

JuTrack is a Julia-based accelerator modeling and tracking package that utilizes compiler-level automatic differentiation (AD) to enable fast and accurate derivative calculations. While JuTrack provides a solid foundation for beam dynamics simulations, its capabilities must be extended to support the Facility for Rare Isotopes (FRIB) linac. This includes modeling heavy-ion linac accelerator components such as the liquid-lithium charge stripper, which facilitates efficient acceleration by remove electrons from heavy isotopes, and incorporating multi-charge state acceleration tracking, which allows for charge-dependent beam dynamics. These extensions address challenges such as the beam matching and optimization of multi charge state through various accelerating structures and beam-material interaction modeling while maintaining the auto differentiation capability. This work focuses on adapting JuTrack to incorporate these elements, enhancing its online modeling abilities. We present modifications to JuTrack’s framework and demonstrate their performance in FRIB simulations.

Accelerator Physics↗
DOE OSTI2023

Ameliorating the Courant-Friedrichs-Lewy condition in spherical coordinates: A double FFT filter method for general relativistic MHD in dynamical spacetimes

Numerical simulations of merging compact objects and their remnants form the theoretical foundation for gravitational wave and multimessenger astronomy. While Cartesian-coordinate-based adaptive mesh refinement is commonly used for simulations, spherical-like coordinates are more suitable for nearly spherical remnants and azimuthal flows due to lower numerical dissipation in the evolution of fluid angular momentum, as well as requiring fewer numbers of computational cells. However, the use of spherical coordinates to numerically solve hyperbolic partial differential equations can result in severe Courant-Friedrichs-Lewy (CFL) stability condition time step limitations, which can make simulations prohibitively expensive. This paper addresses this issue for the numerical solution of coupled spacetime and general relativistic magnetohydrodynamics evolutions by introducing a double fast Fourier transform (FFT) filter and implementing it within the fully message passing interface (mpi)-parallelized sphericalnr framework in the einstein toolkit. In conclusion, we demonstrate the effectiveness and robustness of the filtering algorithm by applying it to a number of challenging code tests, and show that it passes these tests effectively, demonstrating convergence while also increasing the time step significantly compared to unfiltered simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Latent Twins

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical partial differential equations (PDEs), dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With Latent Twins, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ordinary differential equations (ODEs) and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with deep operator network and forecasts with a four-dimensional variational method baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Latent Twins↗
DOE OSTI2021

Tusas: A fully implicit parallel approach for coupled phase-field equations

In this study, we develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of materials science, as microstructure formation during the solidification process plays a critical role in the properties and performance of the solid material. Our simulation approach consists of a finite element spatial discretization of the fully-coupled nonlinear system of partial differential equations at the microscale, which is treated implicitly in time with a preconditioned Jacobian-free Newton-Krylov method. The approach is algorithmically scalable as well as efficient due to an effective preconditioning strategy based on algebraic multigrid and block factorization. We implement this approach in the open-source Tusas framework, which is a general, flexible tool developed in C++ for solving coupled systems of nonlinear partial differential equations. The performance of our approach is analyzed in terms of algorithmic scalability and efficiency, while the computational performance of Tusas is presented in terms of parallel scalability and efficiency on emerging heterogeneous architectures. We demonstrate that modern algorithms, discretizations, and computational science, and heterogeneous hardware provide a robust route for predictive phase-field simulation of microstructure evolution during additive manufacturing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Gravothermal evolution of dark matter halos with differential elastic scattering

Here, we study gravothermal evolution of dark matter halos in the presence of differential self-scattering that has strong velocity and angular dependencies. We design controlled N-body simulations to model Rutherford and Møller scatterings in the halo, and follow its evolution in both core-expansion and -collapse phases. The simulations show the commonly-used transfer cross section underestimates the effects of dark matter self-interactions, but the viscosity cross section provides an accurate approximation for modeling angular-dependent dark matter scattering. We investigate thermodynamic properties of the halo, and find that the three moments of the Boltzmann equation under the fluid approximation are satisfied. We further propose a constant effective cross section, which integrates over the halo's characteristic velocity dispersion with weighting kernels motivated by kinetic theory of heat conduction. The effective cross section provides a good approximation to differential self-scattering for most of the halo evolution. It indicates that we can map astrophysical constraints on a constant self-interacting cross section to an SIDM model with velocity- and angular-dependent scatterings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

High-Statistics Measurement of Neutrino Quasielasticlike Scattering at 6 GeV on a Hydrocarbon Target

We measure neutrino charged-current quasielasticlike scattering on hydrocarbon at high statistics using the wideband Neutrinos at the Main Injector beam with neutrino energy peaked at 6 GeV. The double-differential cross section is reported in terms of muon longitudinal ( p ∥ ) and transverse ( p ⊥ ) momentum. Cross section contours versus lepton momentum components are approximately described by a conventional generator-based simulation, however, discrepancies are observed for transverse momenta above 0.5 GeV / c for longitudinal momentum ranges 3–5 and 9 – 20 GeV / c . The single differential cross section versus momentum transfer squared ( d σ / d Q QE 2 ) is measured over a four-decade range of Q 2 that extends to 10 GeV 2 . The cross section turnover and falloff in the Q 2 range 0.3 – 10 GeV 2 is not fully reproduced by generator predictions that rely on dipole form factors. Our measurement probes the axial-vector content of the hadronic current and complements the electromagnetic form factor data obtained using electron-nucleon elastic scattering. These results help oscillation experiments because they probe the importance of various correlations and final-state interaction effects within the nucleus, which have different effects on the visible energy in detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Functional Design of Peptide Materials Based on Supramolecular Cohesion

Peptide materials offer a broad platform to design biomimetic soft matter, and filamentous networks that emulate those in extracellular matrices and the cytoskeleton are among the important targets. Given the vast sequence space, a combination of computational approaches and readily accessible experimental techniques is required to design peptide materials efficiently. Here, we report here on a strategy that utilizes this combination to predict supramolecular cohesion within filaments of peptide amphiphiles, a property recently linked to supramolecular dynamics and consequently bioactivity. Using established coarse-grained simulations on 10,000 randomly generated peptide sequences, we identified 3500 likely to self-assemble in water into nanoscale filaments. Atomistic simulations of small clusters were used to further analyze this subset of sequences and identify mathematical descriptors that are predictive of intermolecular cohesion, which was the main purpose of this work. We arbitrarily selected a small cohort of these sequences for chemical synthesis and verified their fiber morphology. With further characterization, we were able to link the latent heat associated with fiber to micelle transitions, an indicator of cohesion and potential supramolecular dynamicity within the filaments, to calculated hydrogen bond densities in the simulation clusters. Based on validation from in situ synchrotron X-ray scattering and differential scanning calorimetry, we conclude that the phase transitions can be easily observed by very simple polarized light microscopy experiments. We are encouraged by the methodology explored here as a relatively low-cost and fast way to design potential functions of peptide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Magnetohydrodynamic stability of magnetars in the ultrastrong field regime – II. The crust

ABSTRACT We study the stability of Hall magnetohydrodynamic with strong magnetic fields in which Landau quantization of electrons is important. We find that the strong-field Hall modes can be destabilized by the dependence of the differential magnetic susceptibility on magnetic field strength. This hydrodynamic instability, thermodynamic in origin and stabilized by magnetic domain formation, is studied using linear perturbation theory. It is found to have typical growth time of order ≲103 yr, with the growth time decreasing as a function of wavelength of the perturbation. The instability is self-limiting, turning off following a period of local field growth by a few per cent of the initial value. Finite temperature is also shown to limit the instability, with sufficiently high temperatures eliminating it altogether. Alfvén waves can show similar unstable behaviour on shorter time-scales. We find that Ohmic heating due to the large fields developed via the instability and magnetic domain formation is not large enough to account for observed magnetar surface temperatures. However, Ohmic heating is enhanced by the oscillatory differential magnetic susceptibility of Landau-quantized electrons, which could be important to magnetothermal simulations of neutron star crusts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Thermal Effects on Far-Field Distributed Acoustic Strain-Rate Sensors

Summary Fiber-optic cables cemented outside of the casing of an unconventional well measure crosswell strain changes during fracturing of neighboring wells with low-frequency distributed acoustic sensing (LF-DAS). As a hydraulic fracture intersects an observation well instrumented with fiber-optic cables, the fracture fluid injected at ambient temperatures can cool a section of the sensing fiber. Often, LF-DAS and distributed temperature sensing (DTS) cables are run in tandem, enabling the detection of such cooling events. The increasing use of LF-DAS for characterizing unconventional hydraulic fracture completions demands an investigation of the effects of temperature on the measured strain response by LF-DAS. Researchers have demonstrated that LF-DAS can be used to extract the temporal derivative of temperature for use as a differential-temperature-gradient sensor. However, differential-temperature-gradient sensing is predicated on the ability to filter strain components out of the optical signal. In this work, beginning with an equation for optical phase shift of LF-DAS signals, a model relating strain, temperature, and optical phase shift is explicitly developed. The formula provides insights into the relative strength of strain and temperature effects on the phase shift. The uncertainty in the strain-rate measurements due to thermal effects is estimated. The relationship can also be used to quantify uncertainties in differential-temperature-gradient sensors due to strain perturbations. Additionally, a workflow is presented to simulate the LF-DAS response accounting for both strain and temperature effects. Hydraulic fracture geometries are generated with a 3D fracture simulator for a multistage unconventional completion. The fracture width distributions are imported by a displacement discontinuity method (DDM) program to compute the strain rates along an observation well. An analytic model is used to approximate the temperature in the fracture. Using the derived formulae for optical phase shift, the model outputs are then used to compute the LF-DAS response at a fiber-optic cable, enabling the generation of waterfall plots including both strain and thermal effects. The model results suggest that before, during, and immediately following a fracture intersecting a well instrumented with fiber, the strain on the fiber drives the LF-DAS signal. However, at later times, as completion fluid cools the observation well, the temperature component of the LF-DAS signal can be equal to or exceed the strain component. The modeled results are compared to a published field case in an attempt to enhance the interpretation of LF-DAS waterfall plots. Finally, we propose a sensing configuration to identify the events when “wet fractures” (fractures with fluids) intersect the observation well.

Engineering↗
DOE OSTI2025

Generative unfolding with distribution mapping

Machine learning enables unbinned, highly-differential cross section measurements. A recent idea uses generative models to morph a starting simulation into the unfolded data. We show how to extend two morphing techniques, Schrödinger Bridges and Direct Diffusion, in order to ensure that the models learn the correct conditional probabilities. This brings distribution mapping (DM) to a similar level of accuracy as the state-of-the-art conditional generative unfolding methods. Numerical results are presented with a standard benchmark dataset of single jet substructure as well as for a new dataset describing a 22-dimensional phase space of Z+2 -jets.

Butter, Anja↗
DOE OSTI2026

APOLLO: a facility-scale differentiable virtual accelerator for Fermilab

As the design complexity of modern accelerators grows, there is more interest in using advanced simulations that have fast execution time or yield additional insights like gradients. The FAST/IOTA facility has been working on implementing and experimentally validating an end-to-end digital twin that is both fast and gradient-aware, allowing for rapid prototyping of new software and experiments with minimal beam time costs. Our framework integrates physics and ML codes for linac and ring simulation through a set of generic interfaces between surrogate and physics-based sections. To reproduce device inputs and outputs, system state is exposed as a deterministic discrete event simulator. Because Fermilab is undergoing control system transition, both EPICS and ACNET frontends are supported. Recently, we have begun transitioning to a new community lattice standard, PALS, as well as developing standardized infrastructure for data ingest and normalization to prepare for model calibration during FAST proton injector commissioning. We discuss implementation details as well as challenges, and future plans to extend modelling to main complex proton accelerators like PIPII and Booster.

Kuklev, Nikita [Fermilab]↗