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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Strategies for simulating the time evolution of Hamiltonian lattice field theories

Simulating the time evolution of quantum field theories given some Hamiltonian H requires developing algorithms for implementing the unitary operator e -iHt . A variety of techniques exist that accomplish this task, with the most common technique used so far being Trotterization, which is a special case of the application of a product formula. However, other techniques exist that promise better asymptotic scaling in certain parameters of the theory being simulated, the most efficient of which are based on the concept of block encoding. In this work we study the performance of such algorithms in simulating lattice field theories. We derive and compare the asymptotic gate complexities of several commonly used simulation techniques in application to Hamiltonian lattice field theories. Using the scalar $\hat{φ}$ 4 theory as a test, we also perform numerical studies and compare the gate costs required by product formulas and signal-processing-based techniques to simulate time evolution. For the latter, we use the linear combination of unitaries (LCU) construction augmented with the quantum Fourier transform circuit to switch between the field and momentum eigenbases, which leads to immediate order-of-magnitude improvement in the cost of preparing the block encoding. Further, this paper also includes a pedagogical review of the techniques used, in particular product formulas, LCU, qubitization, quantum signal processing, as well as the technique for simulating geometrically-local Hamiltonians developed by Haah, Hastings, Kothari, and Low.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

First Estimation of Model Parameters for Neutrino-Induced Nucleon Knockout Using Simulation-Based Inference

To enable an accurate determination of oscillation parameters, accelerator-based neutrino experiments require detailed simulations of nuclear interaction physics in the GeV regime. While substantial effort from both theory and experiment is currently being invested to improve the fidelity of these simulations, their present deficiencies typically oblige experimental collaborations to resort to empirical tuning of simulation model parameters. As the precision requirements of the field continue to become more stringent, machine learning techniques may provide a powerful means of handling corresponding growth in the complexity of future neutrino interaction model tuning exercises. To study the suitability of simulation-based inference (SBI) for this physics application, in this paper we revisit a tuned configuration of the GENIE neutrino event generator that was originally developed by the MicroBooNE collaboration. Despite closely reproducing the adopted values of four physics parameters when confronted with the tuned cross-section predictions as input, we find that our trained SBI algorithm prefers modestly different values (within MicroBooNE's assigned uncertainties) and achieves slightly better goodness-of-fit when inference is run on the experimental data set originally used by MicroBooNE. We also find that our trained algorithm can create a fair approximation of an alternative neutrino scattering simulation, NuWro, that shares only a subset of its physics model parameters with GENIE.

Tame-Narvaez, Karla [Fermilab] (ORCID:000000022249↗
DOE OSTI2026

Optimizing pressurized-water reactor equilibrium cycle using a novel loading pattern encoding and rule-based genetic crossover operators

This work presents an extended multi-batch approach applied in shuffling scheme optimization for equilibrium cycle for pressurized water reactors using Genetic Algorithms (GAs). A new ruled based GA crossover operator called Inherited Location and Batch (ILB) was introduced to enhance offsprings reproduction efficiency specialized for equilibrium cycle optimization problem. This approach was implemented within the Plant ReLoad Optimization (PRLO) framework and validated using a generic reactor model based on the AP1000 design, with core parameters calculated via the CASMO/SIMULATE software package. The ILB approach is then applied for both single and multi-objective problems in maximizing cycle length and core average exposure while minimizing the average enrichment of the 57 fresh fuel assemblies (FAs) per cycle. The optimal solutions are selected based on their dominance to the objectives from all feasible solutions. This research identified three optimal solutions satisfied safety constraints: The first solution minimizes feed enrichment costs with a cycle length of 338.8 days and core exposure of 25.39 MWd/MT; the second solution extends cycle length to 361.2 days, with the highest core exposure of 26.84 MWd/MT, using 3.75 wt% average fuel enrichment; the third solution balances both objectives with a cycle length of 349.6 days, core exposure of 25.82 MWd/MT with a slight enrichment increase compared to the first solution. Collectively, these findings underscore the efficiency and effectiveness of the proposed approach in achieving practical multi-objective optimal equilibrium cycle designs using GAs optimizer.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Selection Algorithm Improvement for MicroBooNE

Data selection is an extremely important part of data analysis for any experiment. Finding a physics result is often the result of sifting through a massive amount of data, keeping data that we believe to be signal and throwing out data we do not. This process is called data selection. Creating a selection algorithm is an intensive process that must balance keeping enough data to have statistics and maximizing the signal purity of that data. In this study, we used three different reconstruction tools, Pandora, WireCell, and LANTERN, for the MicroBooNE experiment in conjunction to improve the selection algorithm for analysis. For the case of this study, we look into the charged current N proton 0 pions (CCNp0$\pi$) interaction channel. This is the dominant channel for the Short Baseline Neutrino (SBN) program and is expected to be a large contributor to the Deep Underground Neutrino Experiment (DUNE). We first investigated each of the three tools to find out more about their strengths and weaknesses as reconstructions. We then put together a direct comparison of the three methods to find which method or combination of methods would return the best result for us. While the study is ongoing, we have learned a lot about data selection for the experiment and the differences between the reconstruction tools.

Dillon, Brayden [Michigan State U.]↗
DOE OSTI2024

A hardware-in-the-loop (HIL) testbed for cyber-physical energy systems in smart commercial buildings

In recent years, there has been a growing trend toward the development of smart buildings that rely on cyber-physical systems (CPS) to optimize occupant comfort, safety, and energy efficiency. To ensure the reliable and efficient operation of CPS with designed control strategies, it is important to evaluate their performance under various scenarios before deploying them in the real world. This is where a Hardware-in-the-loop (HIL) testbed designed for studying sensor and control-related studies in smart buildings can be highly valuable. With the growing threat of cyber-attacks and physical faults targeting smart buildings, it is essential to ensure the security of building operations. A HIL testbed can emulate cyber-attack and physical fault scenarios, allowing researchers to develop and test threat detection and mitigation algorithms. This enables researchers to identify potential issues and optimize the algorithms in a safe and controlled environment before they are deployed in real-world settings, reducing the risk of failures that can negatively impact occupant comfort, safety, and energy efficiency. Therefore, this paper developed a HIL testbed designed for cyber-physical energy systems (e.g. buildings automation system (BAS)) in smart commercial buildings. The HIL testbed is comprised of a real-time building and Heating, Ventilation, and Air-Conditioning (HVAC) emulator using Modelica-based dynamic models, a set of BAS controllers, and a BAS computer server. The data generation capability of the HIL testbed is demonstrated by tracking normal and faulty operating data in the BAS, as well as monitoring detailed network traffic in the local BAS network. Here, this study further demonstrates the HIL testbed’s capability by conducting case studies on real-time physical fault and cyber-attack experiments using a Department of Energy (DOE) prototype commercial building. It is anticipated that the fully functional HIL testbed will be utilized for a variety of sensor and control-related studies, including but not limited to testing, developing, validating of different HVAC control strategies, fault detection & diagnosis, energy monitoring and analysis, cyber security study, etc.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Data Science Enabled Enabled Discovery of Superconductors (Final Progress Report)

This Final Technical Report describes efforts by 4 PIs at the University of Florida (Peter Hirschfeld, Richard Hennig, Greg Stewart and James Hamlin), over the period September 2019-August 2023, to use data science and machine learning techniques to discover new conventional superconductors. The PIs constructed a discovery loop with two theorists and two experimentalists to: develop algorithms to machine learn descriptors correlating strongly with the critical temperature Tc (PI's Peter Hirschfeld, UF Physics and Richard Hennig, UF Materials Science and En), synthesize and measure properties of promising materials, and feed back the knowledge gained into the prediction algorithm. This work was motivated by the theoretical prediction and experimental discovery of high-pressure, high-pressure hydride superconductors, and to find ways to recreate the high critical temperatures in these systems at ambient pressure. Highlights from the grant include: 1) a new equation for Tc in terms of moments of the electron-phonon spectral function, improving on the so-called Allen-Dynes equation (1975); 2) study of the metastable A15 superconductor Nb3Si, formed under explosive compression at ~1000GPa to determine the kinetic barrier to the ground state structure; 3) the development of ultra-fast machine-learned atomic potentials for molecular dynamics, and 4) the discovery of superconductivity at 19K in WB2 arising from metastable defect structures in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Relevant biochar characteristics influencing compressive strength of biochar-cement mortars

To counteract the contribution of CO 2 emissions by cement production and utilization, biochar is being harnessed as a carbon-negative additive in concrete. Increasing the cement replacement and biochar dosage will increase the carbon offset, but there is large variability in methods being used and many researchers report strength decreases at cement replacements beyond 5%. This work presents a reliable method to replace 10% of the cement mass with a vast selection of biochars without decreasing ultimate compressive strength, and in many cases significantly improving it. By carefully quantifying the physical and chemical properties of each biochar used, machine learning algorithms were used to elucidate the three most influential biochar characteristics that control mortar strength: initial saturation percentage, oxygen-to-carbon ratio, and soluble silicon. These results provide additional research avenues for utilizing several potential biomass waste streams to increase the biochar dosage in cement mixes without decreasing mechanical properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Resilient information and inference networks under mixed-trust sensing

With ubiquitous digitization, sensing, and computational intelligence deployed in increasingly more and broader domains, including critical infrastructure, potentially misleading and destabilizing effects of multimodal anomalies and adversarial behavior are growing in importance. Here, we develop randomized and reinforcement learning-based strategies for strategically recruiting and utilizing deployed (and, thus, vulnerable and potentially faulty and/or compromised) nodes from information and inference networks, while defending against adversaries that attempt to misguide assessments of inferred variables. Recognizing that, besides communication and other costs, sampling from any observable node can either provide true data or dangerously expose our inference to misinformation (without being easily distinguishable what actually happens), the proposed strategies proceed by progressively recruiting nodes and cautiously scaling their information contribution based on assumed, or, in our reinforcement learning approach, intelligently weighed trustworthiness, with the learning approach also considering network-wide, threat-inclusive risk/value tradeoffs. While avoiding the hardware, communication, analytical and computational burden of explicit redundancy, the proposed defensive schemes enable on-the-fly assessments of underlying processes, and system-wide situational awareness with demonstrable resilience against adversarial activities.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance

Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and substrates. Methods based on many-body perturbation theory, such as the random phase approximation (RPA), have previously been limited due to their computational complexity. However, this is now a surmountable barrier due to the advances in computational power available, in particular through modern GPU-based supercomputers. In this work, we describe the implementation of RPA calculations within BerkeleyGW and show its favorable computational performance on large complex systems relevant for catalysis and electrochemistry applications. Our implementation builds off of the static subspace approximation which, by employing a compressed representation of the frequency dependent polarizability, enables the evaluation of the RPA correlation energy with significant acceleration and systematically controllable accuracy. We find that the computational cost of calculating the RPA correlation energy scales only linearly with system size for systems containing up to 50 thousand bands, and is expected to scale quadratically thereafter. We also show excellent strong scaling results across several supercomputers, demonstrating the performance and portability of this implementation.

algorithmic development↗
DOE OSTI2026

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Performance of the ATLAS forward proton Time-of-Flight detector in Run 2

We present performance studies of the Time-of-Flight (ToF) subdetector of the ATLAS Forward Proton (AFP) detector at the LHC. Efficiencies and resolutions are measured using high-statistics data samples collected at low and moderate pile-up in 2017, the first year when the detectors were installed on both sides of the interaction region. While low efficiencies are observed, of the order of a few percent, the resolutions of the two ToF detectors measured individually are 21 ps and 28 ps, yielding an expected resolution of the longitudinal position of the interaction, z vtx , in the central ATLAS detector of 5.3 ± 0.6 mm. This is in agreement with the observed width of the distribution of the difference between z vtx , measured independently by the central ATLAS tracker and by the ToF detector, of 6.0 ± 2.0 mm.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Application of deep learning methods for beam size control during user operation at the Advanced Light Source

Past research at the Advanced Light Source (ALS) provided a proof-of-principle demonstration that deep learning methods could be effectively employed to compensate for the significant perturbations to the transverse electron beam size induced by user-controlled adjustments of the insertion devices. However, incorporating these methods into the ALS’ daily operations has faced notable challenges. The complexity of the system’s operational requirements and the significant upkeep demands has restricted their sustained application during user operation. Here, we introduce the development of a more robust neural network (NN)-based algorithm that utilizes a novel online fine-tuning approach and its systematic integration into the day-to-day machine operations. Our analysis emphasizes the process of NN model selection, demonstrates the superior performance of the NN-based method over traditional feedback methods, and examines the effectiveness and resilience of the new algorithm during user-operation scenarios. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Optimization of X-ray event screening using ground and in-orbit data for the Resolve instrument onboard the XRISM satellite

The X-Ray Imaging and Spectroscopy Mission (XRISM) satellite was successfully launched and put into a low-Earth orbit on September 6, 2023 (UT). The Resolve instrument onboard XRISM hosts an X-ray microcalorimeter detector, which was designed to achieve a high-resolution ( ≤ 7 eV FWHM at 6 keV), high-throughput, and non-dispersive spectroscopy over a wide energy range. It also excels in a low background with a requirement of < 2 × 10 -3 s -1 keV -1 (0.3 to 12.0 keV), which is equivalent to only one background event per spectral bin per 100-ks exposure. Event screening to discriminate X-ray events from background is a key to meeting the requirement. We present the result of the Resolve event screening using data sets recorded on the ground and in orbit based on the heritage of the preceding X-ray microcalorimeter missions, in particular, the Soft X-ray Spectrometer onboard ASTRO-H. We optimize and evaluate 19 screening items of three types based on (1) the event pulse shape, (2) relative arrival times among multiple events, and (3) good time intervals. We show that the initial screening, which is applied for science data products in the performance verification phase, reduces the background rate to 1.8 × 10 -3 s -1 keV -1 meeting the requirement. We further evaluate the additional screening utilizing the correlation among some pulse shape properties of X-ray events and show that it further reduces the background rate, particularly in the < 2 keV band. Over 0.3 to 12 keV, the background rate becomes 1.0 × 10 -3 s -1 keV -1 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴ speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously previously impossible with conventional tools while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2024

Sensitivity of Simulations of Double-detonation Type Ia Supernovae to Integration Methodology

Abstract We study the coupling of hydrodynamics and reactions in simulations of the double-detonation model for Type Ia supernovae. When assessing the convergence of simulations, the focus is usually on spatial resolution; however, the method of coupling the physics together as well as the tolerances used in integrating a reaction network also play an important role. In this paper, we explore how the choices made in both coupling and integrating the reaction portion of a simulation (operator/Strang splitting versus the simplified spectral deferred corrections method we introduced previously) influences the accuracy, efficiency, and nucleosynthesis of simulations of double detonations. We find no need to limit reaction rates or reduce the simulation time step to the reaction timescale. The entire simulation methodology used here is GPU-accelerated and made freely available as part of the Castro simulation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴× speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously—previously impossible with conventional tools—while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2026

Fortran mimetic abstraction language (Formal) v0.1.

The Fortran mimetic abstraction language ("Formal") is a domain-specific language (DSL) embedded in Fortran 202Y [1]. Formal provides novel software abstractions for simulating phenomena governed by the partial differential equations (PDEs) of vector and tensor calculus. Such equations model an extremely broad set of physical phenomena, ranging from atmospheric winds to light propagation. Formal's data structures and algorithms mimic in form and behavior continuous functions and operators. Formal supports these mathematical constructs using mimetic discretizations that define a discrete calculus satisfying various tensor calculus theorems, thereby ensuring high-fidelity representations of the physics being modeled. [2] Formal 0.1.0 also lays a foundation for the future use of Fortran 202Y type-safe templates to facilitate the formal verification of tensor contractions in computational physics and artificial intelligence [3]. [1] "Fortran 202Y" is Fortran standard committee's informal designation for the next Fortran revision, which will likely be "Fortran 2028". [2] Corbino, J. and Castillo, J. (2020) Journal of Computational and Applied Mathematics, https://doi.org/10.1016/j.cam.2019.06.042. [3] Haveraaen, M., Järvi, J., & Rouson, D. (2019). Reflecting on Generics for Fortran. https://j3-fortran.org/doc/year/19/19-188.pdf.

Rouson, Damian [Lawrence Berkeley National Laborat↗
DOE OSTI2026

Computational capacity in hydrodynamic real-time hybrid simulation applied to simulate the dynamic response of floating offshore wind turbines

Real-time hybrid simulation (RTHS) mitigates similitude distortions in model-scale tests of floating offshore wind turbines (FOWTs) by coupling physical experiments with numerical models in real time. The coupling requires faster-than-real-time numerical computations to satisfy temporal similitude with the physical experiment, presenting a bottleneck for using more complex numerical models in RTHS. This paper presents a hydrodynamic-RTHS (hydro-RTHS) framework for FOWTs that simulates the hydrodynamics physically and the aerodynamics numerically with sensor feedback from the physical testing. The framework adapts the three-loop hardware architecture to leverage greater computational resources and mitigate strict temporal requirements, enabling more computationally demanding numerical analyses in hydro-RTHS. The three-loop hardware architecture integrates multiple machines, each dedicated to either numerical analysis or RTHS controls, with a rate-transition algorithm to synchronize the tasks executed across the different machine processors. Virtual and physical tests verified and validated the hydro-RTHS framework, respectively. The ”virtual” tests, which approximates the physical domain numerically, verified the RTHS framework with respect to a numerical full-scale complete FOWT model simulated in the open-source software, OpenFAST. The virtual tests were able to maintain comparable control signals while enabling greater computational resources for the numerical calculations. Real-world physical tests demonstrated that the hydro-RTHS framework computes aerodynamic forces similar to the complete OpenFAST model, validating the hydro-RTHS framework using the three-loop hardware architecture. Findings show that the hydro-RTHS framework with the three-loop hardware architecture is computationally efficient, with reserve capacity to simulate more complex problems due to the customized software, hardware, and rate-transition algorithm.

17 WIND ENERGY↗