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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Risk-Informed Systems Analysis (RISA) Dynamic Fire PRA Roadmap

Modeling and implementing fire safety for nuclear power plants is a costly activity. Because of the complexity of fire phenomenon and multiple operational procedures, it is difficult to computationally provide assurance that the mitigation methods are adequate for critical areas using current analysis methods. An economical method to provide more accurate modeling and optimize mitigation methods is needed to improve nuclear power viability. This report describes the initial investigation into modeling and simulation tools for application of fire as part of the Risk-Informed Systems Analysis (RISA), formerly Risk-Informed Safety Margin Characterization (RISMC). The report provides a framework of how 3D modeling and simulation techniques could be combined with a dynamic Probabilistic Risk Analysis (PRA) to reduce compounding conservatism present in current Fire PRA methods. Electrical Power Research Institute has analyzed current Fire PRA practices and identified the most significant contributors to risk and areas for improving analysis. This framework describes how to apply dynamic PRA and simulation methods for key contributors/scenarios, credit missing factors of manual fire suppression, and applying conditional probabilities.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Integrated Framework of Vehicle Dynamics, Instabilities, Energy Models, and Sparse Flow Smoothing Controllers

This work presents an integrated framework of: vehicle dynamics models, with a particular attention to instabilities and traffic waves; vehicle energy models, with particular attention to accurate energy values for strongly unsteady driving profiles; and sparse Lagrangian controls via automated vehicles, with a focus on controls that can be executed via existing technology such as adaptive cruise control systems. This framework serves as a key building block in developing control strategies for human-in-the-loop traffic flow smoothing on real highways. In this contribution, we outline the fundamental merits of integrating vehicle dynamics and energy modeling into a single framework, and we demonstrate the energy impact of sparse flow smoothing controllers via simulation results.

Lee, Jonathan W.↗
DOE OSTI2023

The DESI PRObabilistic Value-added Bright Galaxy Survey (PROVABGS) Mock Challenge

The PRObabilistic Value-added Bright Galaxy Survey (PROVABGS) catalog will provide measurements of galaxy properties, such as stellar mass ($M*$), star formation rate (SFR), stellar metallicity (Z), and stellar age ($t_{age}$), for >10 million galaxies of the Dark Energy Spectroscopic Instrument (DESI) Bright Galaxy Survey. Full posterior distributions of the galaxy properties will be inferred using state-of-the-art Bayesian spectral energy distribution (SED) modeling of DESI spectroscopy and Legacy Surveys photometry. In this work, we present the SED model, the neural emulator for the model, and the Bayesian inference framework of PROVABGS. Furthermore, we apply the PROVABGS SED modeling on realistic synthetic DESI spectra and photometry, constructed using the L-Galaxies semi-analytic model. We compare the inferred galaxy properties to the true values of the simulation using a hierarchical Bayesian framework to quantify accuracy and precision. Overall, we accurately infer the true $M*$, SFR, Z, and $t_{age}$ of the simulated galaxies. However, the priors on galaxy properties induced by the SED model have a significant impact on the posteriors, which we characterize in detail. This work also demonstrates that a joint analysis of spectra and photometry significantly improves the constraints on galaxy properties over photometry alone and is necessary to mitigate the impact of the priors. With the methodology presented and validated in this work, PROVABGS will maximize information extracted from DESI observations and extend current galaxy studies to new regimes and unlock cutting-edge probabilistic analyses. https://github.com/changhoonhahn/provabgs/

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Estimation of inflow uncertainties in laminar hypersonic double-cone experiments

We propose herein a probabilistic framework for assessing the consistency of an experimental dataset, i.e., whether the stated experimental conditions are consistent with the measurements provided. In case the dataset is inconsistent, our framework allows one to hypothesize and test sources of inconsistencies. This is crucial in model validation efforts. The framework relies on Bayesian inference to estimate experimental settings deemed uncertain, from measurements deemed accurate. The quality of the inferred variables is gauged by its ability to reproduce held-out experimental measurements. We test the correctness of the framework on three double-cone experiments conducted in the CUBRC Inc.'s LENS-I shock tunnel, which have also been numerically simulated successfully. Thereafter, we use the framework to investigate two double-cone experiments (executed in the LENS-XX shock tunnel) which have encountered difficulties when used in model validation exercises. We detect an inconsistency with one of the LENS-XX experiments. In addition, we hypothesize two causes for our inability to simulate LEXS-XX experiments accurately and test them using our framework. We find that there is no single cause that explains all the discrepancies between model predictions and experimental data, but different causes explain different discrepancies, to larger or smaller extent. We end by proposing that uncertainty quantification methods be used more widely to understand experiments and characterize facilities, and we cite three different methods to do so, the third of which we present in this paper.

Thermophysics↗
DOE OSTI2020

Probability Density Function Control for Stochastic Nonlinear Systems using Monte Carlo Simulation

This paper presents a fast implementation framework of output probability density function (PDF) control for a class of stochastic nonlinear systems which are subjected to non-Gaussian noises. The statistical properties of the system outputs can be adjusted by shaping the dynamic output probability density function to track the reference stochastic distribution. However, the dynamic probability density function evolution is very difficult to obtain analytically even if the system model and the stochastic distributions of the noises are known. Motivated by Monte Carlo simulation, the dynamic probability density function can be estimated by sampling data which forms the contribution of this paper. In particular, the sampling points are generated following the stochastic distribution of the noise for each instant. These points go through the system would generate the histogram for system outputs, then the dynamic model can be established based on the dynamic histogram which reflects the randomness and the nonlinear dynamics of the investigated system. Based on the established model, the output probability density function tracking can be achieved and the simulation results and discussions show the effectiveness and benefits of the presented framework.

Zhang, Qichun↗
NASA NTRSDate not supplied

Fan Noise Predictions of the NASA Source Diagnostic Test using Unsteady Simulations with LAVA Part II - Tonal and Broadband Noise Assessment

The NASA Source Diagnostic Test (SDT) campaign experimental data is used for validation of a sliding mesh technique recently implemented within the Launch, Ascent, and Vehicle Aerodynamics computational framework for time-accurate simulation of rotating fans. The far-field acoustics are analyzed in this work, building upon the aerodynamic validation studies previously published in Part I. Two modeling approaches are explored: the unsteady Reynolds-averaged Navier Stokes (uRANS) with the negative Spalart-Allmaras (SA-neg) turbulence model closure, and a hybrid Reynolds-averaged Navier Stokes/large-eddy simulation (RANS/LES) paradigm employing a zonal detached-eddy simulation (ZDES) closure with enhanced shielding protection. Two convective flux scheme approaches with different dissipation properties are also explored with ZDES. The Ffowcs-Williams and Hawkings (FW-H) permeable surface approach is used for propagation of the near-field acoustics to the far-field microphone locations. This work analyzes the low-speed (approach) condition, characterized by a fan rotation speed of 7808 rotations-per-minute (RPM). Three different grid levels ranging between 200 million and 1.1 billion grid points are considered. Results show good prediction of the broadband noise levels at sideline angles ranging between 70° and 110°. The forward arc observers show an under-prediction of the overall sound pressure levels (OASPL) even at the fine grid level. A breakdown of the inlet and exhaust contributions reveals a steep drop-off in the broadband noise levels past a blade-passing frequency (BPF) of 1.5, potentially caused by a lack of resolved small-scale turbulent fluctuations in the interstage region. Past 110° the OASPL are over-predicted by up to 10 dB due to an over-prediction of the low-frequency broadband noise levels in the aft arc. The detuning of BPF2 caused by small deviations in the blade stagger angle around the wheel is captured, and a corresponding decrease in the sound power level for this cut-on tone is observed.

AATT↗
DOE OSTI2025

Reticular Materials and AI-Driven Computer Simulations for Seawater Mining of Valuable Metals (Final Technical Report)

This Final Technical Report describes our exploratory efforts that combine reticular materials synthesis (hydrolytically robust metal–organic frameworks, MOFs) with AI‑enabled molecular simulations to develop mechanistic, quantitative design rules for recovering lithium and other alkali-metal ions from highly dilute, competitive aqueous resources (e.g., seawater). The central outcome is a joint experimental–computational study of ion uptake in MOF‑808 (Chemical Science, 2025) that quantifies both thermodynamics and kinetics of Li + , Na + , and K + uptake and identifies how pore size, pore hydration state, dehydration penalties, and pore-window transport barriers govern selectivity. Guided by these insights, we synthesized and tested functionalized MOF‑808 and multivariate MOFs incorporating ion-recognition motifs (including carboxylates and crown-ether linkers) and evaluated uptake in synthetic seawater, highlighting framework topology and pore chemistry as levers for improved Li + /Na + discrimination. We also developed transferable simulation models, enhanced-sampling protocols, and automated workflows that enable systematic screening of porous sorbents.

42 ENGINEERING↗
NASA NTRS1984

An evaluation of simulated Thematic Mapper data and Landsat MSS data for discriminating suburban and regional land use and land cover

An airborne multispectral scanner, operating in the same spectral channels as the Landsat Thematic Mapper (TM), was used in a region east of Denver, CO, for a simulation test performed in the framework of using TM to discriminate the level I and level II classes. It is noted that at the 30-m spatial resolution of the Thematic Mapper Simulator (TMS) the overall discrimination for such classes as commercial/industrial land, rangeland, irrigated sod, irrigated alfalfa, and irrigated pasture was superior to that of the Landsat Multispectral Scanner, primarily due to four added spectral bands. For residential and other spectrally heterogeneous classes, however, the higher resolution of TMS resulted in increased variability within the class and a larger spectral overlap.

Toll, D. L.↗
DOE OSTI2016

Quantifying and reducing model-form uncertainties in Reynolds-averaged Navier–Stokes simulations: A data-driven, physics-informed Bayesian approach

Despite their well-known limitations, Reynolds-Averaged Navier–Stokes (RANS) models are still the workhorse tools for turbulent flow simulations in today's engineering analysis, design and optimization. While the predictive capability of RANS models depends on many factors, for many practical flows the turbulence models are by far the largest source of uncertainty. As RANS models are used in the design and safety evaluation of many mission-critical systems such as airplanes and nuclear power plants, quantifying their model-form uncertainties has significant implications in enabling risk-informed decision-making. In this work we develop a data-driven, physics-informed Bayesian framework for quantifying model-form uncertainties in RANS simulations. Uncertainties are introduced directly to the Reynolds stresses and are represented with compact parameterization accounting for empirical prior knowledge and physical constraints (e.g., realizability, smoothness, and symmetry). An iterative ensemble Kalman method is used to assimilate the prior knowledge and observation data in a Bayesian framework, and to propagate them to posterior distributions of velocities and other Quantities of Interest (QoIs). We use two representative cases, the flow over periodic hills and the flow in a square duct, to evaluate the performance of the proposed framework. Both cases are challenging for standard RANS turbulence models. Simulation results suggest that, even with very sparse observations, the obtained posterior mean velocities and other QoIs have significantly better agreement with the benchmark data compared to the baseline results. At most locations the posterior distribution adequately captures the true model error within the developed model form uncertainty bounds. The framework is a major improvement over existing black-box, physics-neutral methods for model-form uncertainty quantification, where prior knowledge and details of the models are not exploited. This approach has potential implications in many fields in which the governing equations are well understood but the model uncertainty comes from unresolved physical processes. - Highlights: • Proposed a physics–informed framework to quantify uncertainty in RANS simulations. • Framework incorporates physical prior knowledge and observation data. • Based on a rigorous Bayesian framework yet fully utilizes physical model. • Applicable for many complex physical systems beyond turbulent flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Lowering entry barriers to developing custom simulators of distributed applications and platforms with SimGrid

Researchers in parallel and distributed computing (PDC) often resort to simulation because experiments conducted using a simulator can be for arbitrary experimental scenarios, are less resource-, labor-, and time-consuming than their real-world counterparts, and are perfectly repeatable and observable. Many frameworks have been developed to ease the development of PDC simulators, and these frameworks provide different levels of accuracy, scalability, versatility, extensibility, and usability. Further, the SimGrid framework has been used by many PDC researchers to produce a wide range of simulators for over two decades. Its popularity is due to a large emphasis placed on accuracy, scalability, and versatility, and is in spite of shortcomings in terms of extensibility and usability. Although SimGrid provides sensible simulation models for the common case, it was difficult for users to extend these models to meet domain-specific needs. Furthermore, SimGrid only provided relatively low-level simulation abstractions, making the implementation of a simulator of a complex system a labor-intensive undertaking. In this work we describe developments in the last decade that have contributed to vastly improving extensibility and usability, thus lowering or removing entry barriers for users to develop custom SimGrid simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Multi-fidelity equations of state and transport coefficient datasets for pulsed-power applications

Reliably simulating experiments relevant to the National Nuclear Security Administration (NNSA) requires a detailed description of material properties across a wide range of conditions. Such properties include the equations of state, charged-particle transport coefficients, and optical properties like the opacity. Together, these properties make up the material models used in radiation-magnetohydrodynamic simulations of nuclear fusion experiments. Many of these models do not incorporate uncertainties in the data used to produce them. It is unknown whether these uncertainties significantly impact the interpretation of simulation results and diagnostics. The purpose of this work is to quantify how such uncertainties impact simulations of pulsed-power experiments. We accomplished this task by first assessing discrepancies between approaches used to generate the data. This included bringing together members of the high-energy-density community spanning the three NNSA laboratories and multiple universities. Then, using these data, we developed a general framework that systematically incorporates physical uncertainties within the material models suitable for uncertainty quantification analyses. The framework utilizes machine learning, Bayesian inference, and incorporates multi-fidelity datasets. We demonstrated the framework by quantifying the impact that material model uncertainties have on simulations of pulsed-power experiments underway on Z at Sandia National Laboratories. As a result of this work, we discovered that modest uncertainties in material models (roughly 20%) correspond to significant uncertainties in the outputs from simulations. Our framework has enabled rapid construction of material models through an automated procedure and allows for the generation of material models of interest to the NNSA.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characterization of turbulence under different stability conditions using lidar scanning data

The spatiotemporal scales of turbulence in the boundary layer flow vary with the static stability of the atmosphere. For example, turbulence structures in unstable conditions are often found to be large and coherent, whereas the turbulent structures in stable conditions are relatively small and sporadic. To better understand the behavior of such turbulent structures under different atmospheric stability conditions in the lower atmosphere, herein, we use scanning lidar data collected over several months during the US Department of Energy's second Wind Forecast Improvement Project (WFIP 2) in 2016. The radial velocity data from scanning lidar were gathered along the horizontal plane (PPI mode) and were analyzed using proper orthogonal decomposition (POD) and spectral energy methods. The results from these analyses show that the turbulent structures in daytime unstable conditions are different from those present during nighttime stable conditions in terms of amount of energy and coherent structures. The POD energy is distributed more evenly in all the higher spatial modes in the daytime unstable case compared to the nighttime stable case. Besides characterizing the turbulence in the flow, the lidar data were also used to compare the simulated flow field generated from the WRF-LES framework (Weather Research and Forecasting - large-eddy simulation) with the scanning lidar data. The results from both simulated and lidar scanned data show similar structures orienting the streak-like structure along the mean wind. This indicates that the streak-like structures can exist in the real atmosphere during unstable atmospheric condition cases.

Rai, Raj K.↗
DOE OSTI2025

Emulating the Lyman-Alpha forest 1D power spectrum from cosmological simulations: new models and constraints from the eBOSS measurement

We present the Lyssa suite of high-resolution cosmological simulations of the Lyman-α forest designed for cosmological analyses. These 18 simulations have been run using the Nyx code with 40963 hydrodynamical cells in a 120 Mpc (∼ 81 Mpc/h) comoving box and individually provide sub-percent level convergence of the Lyman-α forest 1d flux power spectrum. We build a Gaussian process emulator for the Lyssa simulations in the lym1d likelihood framework to interpolate the power spectrum at arbitrary parameter values. We validate this emulator based on leave-one-out tests and based on the parameter constraints for simulations outside of the training set. We also perform comparisons with a previous emulator, showing a percent level accuracy and a good recovery of the expected cosmological parameters. Using this emulator we derive constraints on the linear matter power spectrum amplitude and slope parameters A Lyα and n Lyα . While the best-fit Planck ΛCDM model has A Lyα = 8.79 and n Lyα = -2.363, from DR14 eBOSS data we find that A Lyα < 7.6 (95% CI) and n Lyα = -2.369 ± 0.008. The low value of A Lyα , in tension with Planck, is driven by the correlation of this parameter with the mean transmission of the Lyman-α forest. This tension disappears when imposing a well-motivated external prior on this mean transmission, in which case we find A Lyα = 9.8 ± 1.1 in accordance with Planck.

Walther, Michael↗
DOE OSTI2024

Arctic Critical Infrastructure: Assessing and Predicting the Risk to Critical Permafrost Infrastructure from Climate Change: A New Thermomechanical Approach

This study presents the development of a computational framework designed to predict the interaction between permafrost and infrastructure, addressing potential failure modes and mitigation strategies in the context of climate change. The framework, rooted in advanced modeling and simulation (mod/sim) techniques, integrates thermomechanical coupling to account for the complex interplay between heat flow, ice content, and mechanical behavior in permafrost. Existing models fail to fully capture these dynamics, particularly as they relate to the effects of ice saturation on structural integrity. Our innovative Arctic Coastal Erosion (ACE) framework fills this gap by coupling thermal and mechanical models to accurately simulate subsidence and deformation in permafrost environments. We applied the ACE framework to a representative runway, demonstrating its capability to predict settlement due to rising temperatures and subsequent permafrost thaw. This proof-of-concept showcases the potential of the framework to evaluate risks to Arctic infrastructure, which supports over four million people and 70% of existing permafrost-based structures. By simulating various infrastructure types and environmental conditions, our research offers insights into failure mechanisms and evaluates structural solutions to mitigate risk. The anticipated deliverables, including a prototype runway exemplar, position this project as a critical advancement in permafrost infrastructure modeling, with applications in national security and resilience planning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

AI-Based Analytics and Energy Modeling Framework for Characterizing Urban Energy Systems

Developing location-specific district energy models is essential for understanding energy patterns and supporting efficient management and planning decisions. However, accurately characterizing these models remains challenging due to gaps in building characteristics and labor-intensive traditional modeling workflows. To address these challenges, we develop an AI-based framework that integrates top-down and bottom-up building energy data to automate urban energy model characterization. The framework trains multimodal deep learning models using heterogeneous ResStockTM datasets to infer missing building characteristics from varying levels of known information and generate simulation-ready inputs for district-scale energy modeling. It also employs a conditioning-based injection approach to generate ”what-if” scenarios, enabling users to explore retrofit, efficiency, and technology-upgrade pathways. Integrated within URBANoptTM, a bottom-up district energy modeling platform for simulating co-located buildings, the framework infers detailed building-level inputs required for bottom-up simulations. Both localized and generalized AI models are developed to learn relationships across categorical, numerical, and time-series data, enabling reconstruction of missing attributes and generation of targeted upgrade scenarios. We demonstrate this methodology on a residential neighborhood in Baltimore, MD, assessing internal consistency against ResStock reference data and URBANopt simulation, and comparing selected attributes against real-world building characteristics. Results show strong overall predictive accuracy in data completion and scenario generation, with localized and generalized models offering complementary trade-offs between precision and scalability. Overall, our automated framework streamlines energy modeling and provides a reliable framework for urban building energy characterization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A forward modeling approach to analyzing galaxy clustering with S IM BIG

We present cosmological constraints from a simulation-based inference (SBI) analysis of galaxy clustering from the SimBIG forward modeling framework. SimBIG leverages the predictive power of high-fidelity simulations and provides an inference framework that can extract cosmological information on small nonlinear scales. In this work, we apply SimBIG to the Baryon Oscillation Spectroscopic Survey (BOSS) CMASS galaxy sample and analyze the power spectrum, P ℓ (k), to k max = 0.5 h/Mpc. We construct 20,000 simulated galaxy samples using our forward model, which is based on 2,000 high-resolution Quijote N -body simulations and includes detailed survey realism for a more complete treatment of observational systematics. We then conduct SBI by training normalizing flows using the simulated samples and infer the posterior distribution of ΛCDM cosmological parameters: Ω m , Ω b , h, n s , σ 8 . We derive significant constraints on Ω m and σ 8 , which are consistent with previous works. Our constraint on σ 8 is 27% more precise than standard P ℓ analyses because we exploit additional cosmological information on nonlinear scales beyond the limit of current analytic models, k > 0.25 h/Mpc. This improvement is equivalent to the statistical gain expected from a standard P ℓ analysis of galaxy sample ~ 60% larger than CMASS. While we focus on P ℓ in this work for validation and comparison to the literature, SimBIG provides a framework for analyzing galaxy clustering using any summary statistic. We expect further improvements on cosmological constraints from subsequent SimBIG analyses of summary statistics beyond P ℓ .

79 ASTRONOMY AND ASTROPHYSICS↗