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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Distributionally Robust Variational Quantum Algorithms With Shifted Noise

Given their potential to demonstrate near-term quantum advantage, variational quantum algorithms (VQAs) have been extensively studied. Although numerous techniques have been developed for VQA parameter optimization, it remains a significant challenge. A practical issue is the high sensitivity of quantum noise to environmental changes, and its propensity to shift in real time. This presents a critical problem as an optimized VQA ansatz may not perform effectively under a different noise environment. For the first time, we explore how to optimize VQA parameters to be robust against unknown shifted noise. We model the noise level as a random variable with an unknown probability density function (PDF), and we assume that the PDF may shift within an uncertainty set. This assumption guides us to formulate a distributionally robust optimization problem, with the goal of finding parameters that maintain effectiveness under shifted noise. We utilize a distributionally robust Bayesian optimization solver for our proposed formulation. This provides numerical evidence in both the Quantum Approximate Optimization Algorithm (QAOA) and the Variational Quantum Eigensolver (VQE) with hardware-efficient ansatz, indicating that we can identify parameters that perform more robustly under shifted noise. We regard this work as the first step towards improving the reliability of VQAs influenced by real-time noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Learning error distribution kernel‐enhanced neural network methodology for multi‐intersection signal control optimization

Traffic congestion has substantially induced significant mobility and energy inefficiency. Many research challenges are identified in traffic signal control and management associated with artificial intelligence (AI)-based models. For example, developing AI-driven dynamic traffic system models that accurately capture high-resolution traffic attributes and formulate robust control algorithms for traffic signal optimization is difficult. Additionally, uncertainties in traffic system modeling and control processes can further complicate traffic signal system controllability. To partially address these challenges, this study presents a novel, hybrid neural network model enhanced with a probability density function kernel shaping technique to formulate traffic system dynamics better and improve comprehensive traffic network modeling and control. The numerical experimental tests were conducted, and the results demonstrate that the proposed control approach outperforms the baseline control strategies and reduces overall average delays by 11.64% on average. By leveraging the capabilities of this innovative model, this study aims to address major challenges related to traffic congestion and energy inefficiency toward more effective and adaptable AI-based traffic control systems.

Wang, Hong [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2022

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution

Integrated computational materials engineering (ICME) models have been a crucial building block for modern materials development, relieving heavy reliance on experiments and significantly accelerating the materials design process. However, ICME models are also computationally expensive, particularly with respect to time integration for dynamics, which hinders the ability to study statistical ensembles and thermodynamic properties of large systems for long time scales. To alleviate the computational bottleneck, we propose to model the evolution of statistical microstructure descriptors as a continuous-time stochastic process using a non-linear Langevin equation, where the probability density function (PDF) of the statistical microstructure descriptors, which are also the quantities of interests (QoIs), is modeled by the Fokker–Planck equation. In this work, we discuss how to calibrate the drift and diffusion terms of the Fokker–Planck equation from the theoretical and computational perspectives. The calibrated Fokker–Planck equation can be used as a stochastic reduced-order model to simulate the microstructure evolution of statistical microstructure descriptors PDF. Considering statistical microstructure descriptors in the microstructure evolution as QoIs, we demonstrate our proposed methodology in three integrated computational materials engineering (ICME) models: kinetic Monte Carlo, phase field, and molecular dynamics simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Solving Inverse Stochastic Problems from Discrete Particle Observations Using the Fokker--Planck Equation and Physics-Informed Neural Networks

The Fokker--Planck (FP) equation governing the evolution of the probability density function (PDF) is applicable to many disciplines, but it requires specification of the coefficients for each case, which can be functions of space-time and not just constants and hence require the development of a data-driven modeling approach. When the data available is directly on the PDF, there exist methods for inverse problems that can be employed to infer the coefficients and thus determine the FP equation and subsequently obtain its solution. Herein, we address a more realistic scenario, where only sparse data are given on the particles' positions at a few time instants, which are not sufficient to accurately construct directly the PDF even at those times from existing methods, e.g., kernel estimation algorithms. To this end, we develop a general framework based on physics-informed neural networks (PINNs) that introduces a new loss function using the Kullback--Leibler divergence to connect the stochastic samples with the FP equation to simultaneously learn the equation and infer the multidimensional PDF at all times. In particular, we consider two types of inverse problems, type I, where the FP equation is known but the initial PDF is unknown, and type II, in which, in addition to the unknown initial PDF, the drift and diffusion terms are also unknown. In both cases, we investigate problems with either Brownian or Lévy noise or a combination of both. Here, we demonstrate the new PINN framework in detail in the one-dimensional (1D) case, but we also provide results for up to five dimensions demonstrating that we can infer both the FP equation and dynamics simultaneously at all times with high accuracy using only very few discrete observations of the particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Pseudoreversible Normalizing Flow for Stochastic Dynamical Systems with Various Initial Distributions

Here, we present a pseudoreversible normalizing flow method for efficiently generating samples of the state of a stochastic differential equation (SDE) with various initial distributions. The primary objective is to construct an accurate and efficient sampler that can be used as a surrogate model for computationally expensive numerical integration of SDEs, such as those employed in particle simulation. After training, the normalizing flow model can directly generate samples of the SDE’s final state without simulating trajectories. The existing normalizing flow model for SDEs depends on the initial distribution, meaning the model needs to be retrained when the initial distribution changes. The main novelty of our normalizing flow model is that it can learn the conditional distribution of the state, i.e., the distribution of the final state conditional on any initial state, such that the model only needs to be trained once and the trained model can be used to handle various initial distributions. This feature can provide a significant computational saving in studies of how the final state varies with the initial distribution. Additionally, we propose to use a pseudoreversible network architecture to define the normalizing flow model, which has sufficient expressive power and training efficiency for a variety of SDEs in science and engineering, e.g., in particle physics. We provide a rigorous convergence analysis of the pseudoreversible normalizing flow model to the target probability density function in the Kullback–Leibler divergence metric. Numerical experiments are provided to demonstrate the effectiveness of the proposed normalizing flow model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Data-Driven Closures and Assimilation for Stiff Multiscale Random Dynamics

Here, we introduce a data-driven and physics-informed framework for propagating uncertainty in stiff, multiscale random ordinary differential equations (RODEs) driven by correlated (colored) noise. Unlike systems subjected to Gaussian white noise, a deterministic equation for the joint probability density function (PDF) of RODE state variables does not exist in closed form. Moreover, such an equation would require as many phase-space variables as there are states in the RODE system. To alleviate this curse of dimensionality, we instead derive exact, albeit unclosed, reduced-order PDF (RoPDF) equations for low-dimensional observables/quantities of interest. The unclosed terms take the form of state-dependent conditional expectations, which are directly estimated from data at sparse observation times. However, for systems exhibiting stiff, multiscale dynamics, data sparsity introduces regression discrepancies that compound during RoPDF evolution. This is overcome by introducing a kinetic-like defect term to the RoPDF equation, which is learned by assimilating in sparse, low-fidelity RoPDF estimates. Two assimilation methods are considered, namely nudging and deep neural networks, which are successfully tested against Monte Carlo simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Score-Based Physics-Informed Neural Networks for High-Dimensional Fokker–Planck Equations

The Fokker-Planck (FP) equation is a foundational partial differential equation (PDE) in stochastic processes involving Brownian motions. However, the curse of dimensionality (CoD) poses a formidable challenge when dealing with high-dimensional FP equations. Although Monte Carlo simulation and (vanilla) Physics-Informed Neural Networks (PINNs) have shown the potential to tackle CoD, both methods exhibit significant numerical errors in high dimensions when dealing with the probability density function (PDF) associated with Brownian motion. The point-wise PDF values tend to decrease exponentially as dimensionality increases, surpassing the precision of numerical simulations and resulting in substantial errors. In addition, due to its massive sampling, Monte Carlo fails to offer fast sampling. Modeling the logarithm likelihood (LL) via vanilla PINNs transforms the FP equation into a notoriously difficult Hamilton-Jacobi-Bellman (HJB) equation, which is impractical for PINN learning, whose error grows rapidly with dimension. To this end, we propose a novel approach utilizing a score-based solver to fit the score function in stochastic differential equations (SDEs). The score function, defined as the gradient of the LL, plays a fundamental role in inferring LL and PDF and enables fast SDE sampling, offering an effective means to overcome the CoD. Three fitting methods, Score Matching (SM), Sliced Score Matching (SSM), and Score-PINN, are introduced, each contributing unique advantages in computational complexity, accuracy, and generality. The proposed score-based SDE solver operates in two stages: first, employing score matching or Score-PINN to acquire the score function; and second, solving the LL via an ordinary differential equation (ODE) using the obtained score function. Comparative evaluations across these methods showcase varying trade-offs. The proposed methodology is evaluated across diverse SDEs, including anisotropic Ornstein-Uhlenbeck processes, geometric Brownian motion, and Brownian motion with varying eigenspace. We also test various distributions, including Gaussian, Log-normal, Laplace, and Cauchy distributions. The numerical results demonstrate the score-based SDE solver’s stability, speed, and performance across different experimental settings, solidifying its potential as a solution to CoD for high-dimensional FP equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

DeBoinR: Density Boxplots in R

DeBoinR (Density Boxplots in R) takes in a set of Probability Density Functions (PDFs), calculates outliers based on several notions of distance, and visualizes these outliers via functional boxplots. This code is written as a stand-along R package with the hopes of eventually submitting it to CRAN. The package is written in generality; it would be useful to any researching looking to analyze a general ensemble of PDFs.

Murph, Alexander↗
DOE OSTI2024

Statistical Treatment of Convolutional Neural Network Superresolution of Inland Surface Wind for Subgrid-Scale Variability Quantification

Abstract Machine learning models have been employed to perform either physics-free data-driven or hybrid dynamical downscaling of climate data. Most of these implementations operate over relatively small downscaling factors because of the challenge of recovering fine-scale information from coarse data. This limits their compatibility with many global climate model outputs, often available between ∼50- and 100-km resolution, to scales of interest such as cloud resolving or urban scales. This study systematically examines the capability of a type of superresolving convolutional neural network (SR-CNNs) to downscale surface wind speed data over land from different coarse resolutions (25-, 48-, and 100-km resolution) to 3 km. For each downscaling factor, we consider three convolutional neural network (CNN) configurations that generate superresolved predictions of fine-scale wind speed, which take between one and three input fields: coarse wind speed, fine-scale topography, and diurnal cycle. In addition to fine-scale wind speeds, probability density function parameters are generated through which sample wind speeds can be generated, accounting for the intrinsic stochasticity of wind speed. For assessing generalization to new data, CNN models are tested on regions with different topography and climate that are unseen during training. The evaluation of superresolved predictions focuses on subgrid-scale variability and the recovery of extremes. Models with coarse wind and fine topography as inputs exhibit the best performance when compared with other model configurations, operating across the same downscaling factor. Our diurnal cycle encoding results in lower out-of-sample generalizability when compared with other input configurations.

17 WIND ENERGY↗
DOE OSTI2024

Breakup dynamics in a pressure-swirl injector for urea-water solution applications: A computational study

The co-optimization of in-cylinder combustion and after-treatment technology has become a major aspect in engine design and development, with the goal of meeting the increasingly restrictive emission regulations in the transportation industry. Selective Catalytic Reduction is a robust technology to control the emission of NO x , and the injection of urea in water solution is the exhaust tailpipe is a key aspect of its operation. The proposed work uses high-fidelity Computational Fluid Dynamics to characterize the atomization dynamics of the liquid jet in relevant cross-flow conditions. The study focuses on a commercial low-pressure (9 bar) pressure-swirl injector which is characterized in its internal geometry through high-resolution X-ray micro-computational tomography. The internal two-phase flow has been modeled according to the volume-of-fluid approach in a large eddy simulation framework and validated against near-nozzle X-ray radiography measurement. Moreover, characterizing the breakup dynamics for the swirling hollow cone formation, and assessing the influence of the cross-flow in the breakup dynamics was completed. The results have been reported proposing Re-Oh maps and probability density functions of the spray kinematics. Higher cross-flow momentum generates an increase in the jet intact length and a reduction of the liquid droplet diameters. The axial momentum of the jet is affected by the cross-flow already in the near-nozzle region, determining a relevant deviation of the spray velocities. In conclusion, this work aims to inform the initialization of Eulerian-Lagrangian spray models through the assignment of droplet kinematics and static one-way coupling between volume-of-fluid results and Lagrangian spray parcels, to be used for system-size domain simulations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Bayesian Monte Carlo Evaluation Framework for Imperfect Nuclear Data

Bayesian evaluation of resolved resonance region (RRR) nuclear data has historically been carried out using the generalized least squares (GLS) formalism, as implemented in, e.g., SAMMY. We have recently developed a prototype of Bayesian Monte Carlo (BMC) evaluation framework, implemented using a Markov Chain Monte Carlo (MCMC) method with a Metropolis-Hastings (MH) acceptance criterion. This was done in order to remove the approximations underlying the conventional GLS evaluations, namely, the linear approximation, and the approximation that all probability density functions (PDFs) are of the normal kind. Recent works by others have used similar stochastic approaches to quantify cross section uncertainties from ENDF evaluated co-variances, and/or, from integral benchmark data, but those have not been conceived as an evaluation framework like the one presented here.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Analysis of the nonlinear propagation of incoherent pulses

The nonlinear propagation of incoherent optical pulses is studied using a normalized nonlinear Schrödinger equation and statistical analysis, demonstrating various regimes that depend on the field’s coherence time and intensity. The quantification of the resulting intensity statistics using probability density functions shows that, in the absence of spatial effects, nonlinear propagation leads to an increase in the likelihood of high intensities in a medium with negative dispersion, and a decrease in a medium with positive dispersion. In the latter regime, nonlinear spatial self-focusing originating from a spatial perturbation can be mitigated, depending on the coherence time and amplitude of the perturbation. These results are benchmarked against the Bespalov–Talanov analysis applied to strictly monochromatic pulses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Beam loss modeling and mitigation due to intra-beam stripping

Intra-Beam Stripping (IBS) is a critical beam loss mechanism in high-intensity H- linacs and presents a significant limitation to increasing beam power. This work presents a computational framework to evaluate and mitigate IBS-induced beam loss along the Spallation Neutron Source (SNS) LINAC. Our calculation is based on an analytic theory and involves evaluation of a 9D integral using the Monte-Carlo technique. We first benchmarked our calculations against simplified, analytically solvable cases. We then applied our algorithm to Gaussian bunches with a known probability density function (PDF). We next expanded our algorithm to arbitrary bunch distributions using the Neural Spline Flow (NSF) models trained on PyORBIT tracking data. In the future, we plan to validate our algorithm experimentally and apply it to design IBS mitigation strategies.

Nln, Shivam [ORNL]↗
DOE OSTI2021

Derivation of the Future Time Equation for Analog, Non-Multiplying Monte Carlo Simulation

The expected computational time required to simulate a particle from a point in phase space through a Monte Carlo history, termed the expected future time, is found by solving the Future Time Equation (FTE). The expected future time may be useful when generating variance reduction parameters for a Monte Carlo simulation with a method such as Consistent Adjoint Driven Importance Sampling (CADIS). This report presents a detailed derivation of the Future Time Probability Density Function (FTPDF) and FTE for neutral particle Monte Carlo transport to aid future researchers. For simplicity, this derivation only considers analog transport in non-multiplying media.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Proof that Combining the Forced-collision and DXTRAN Monte Carlo Variance-reduction Techniques is Fair

This report provides mathematical proof that the MCNP DXTRAN (also known in other codes as forced-flight) and forced-collision variance-reduction techniques do not bias the expected value of Monte Carlo simulation estimates when combined. Proof is also provided that the techniques are unbiased when used independently. To prove that the techniques are unbiased, this report derives the first History Score Moment Equation (HSME) for non-multiplying media employing only forced collisions, only DXTRAN, and then both the variance-reduction techniques combined, as defined next. The HSMEs are found by forming the History Score Probability Density Functions (HSPDFs) and then taking the first score moment. Following its derivation, each HSME with a variance-reduction technique employed is reduced to the HSME for an analog simulation. Because the HSME represents the expected contribution to estimators in the simulation, reducing the HSME with variance reduction to the analog HSME shows that the simulation is unbiased despite the variance-reduction technique considered in the HSME. Analysis regarding higher-score moments of each technique is the subject of prior work and is not addressed herein. Throughout this work, the phase space p is defined to be the particle position x, direction-of-flight unit vector $\hat{Ω}$, energy E, and statistical weight w, $$p ≡ (x; \hat{Ω}; E; w).$$ A reduced phase-space excluding the statistical weight of the particle, $$r ≡ (x; \hat{Ω}; E),$$ is also used.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Modeling Urban Acoustic Noise in the Las Vegas, NV Region

Ambient infrasound noise in quiet, rural environments has been extensively studied and well-characterized through noise models for several decades. More recently, creating noise models for high-noise rural environments has also become an area of active research. However, far less work has been done to create generalized low-frequency noise models for urban areas. The high ambient noise levels expected in cities and other highly populated areas means that these environments are regarded as poor locations for acoustic sensors, and historically, sensor deployment in urban areas were avoided for this reason. However, there are several advantages to placing sensors in urban environments, including convenience of deployment and maintenance, and increasingly, necessity, as more previously rural areas become populated. This study seeks to characterize trends in low-frequency urban noise by creating a background noise model for Las Vegas, NV, using the Las Vegas Infrasound Array (LVIA): a network of eleven infrasound sensors deployed throughout the city. Data included in this study spans from 2019 to 2021 and provides a largely uninterrupted record of noise levels in the city from 0.1–500 Hz, with only minor discontinuities on individual stations. We organize raw data from the LVIA sensors into hourly power spectral density (PSD) averages for each station and select from these PSDs to create frequency distributions for time periods of interest . These frequency distributions are converted into probability density functions (PDFs), which are then used to evaluate variations in frequency and amplitude over daily to seasonal timescale s. In addition to PDFs, the median, 5 th percentile, and 95 th percentile amplitude values are calculated across the entire frequency range. This methodology follows a well-established process for noise model creation.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2024

Improving the Nomenclature Around Uncertainty [Slides]

This presentation finds that defining the marginal probability density function (PDF) for nuclear data is important. Additionally, the vocabulary of “means and covariances” and new GNDS 2.0 formats are limited to Gaussian (normal) representations— always incorrect—but clearly of practical significance when uncertainties are large (>40%). Finally, the Triage Solution: declare our current data as containing best estimate (mode) plus variance for a truncated normal or lognormal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Modeling and Simulation of Fuel Dispersal During the Loss-of-Coolant Accident

This document is the compilation of the milestone portion to a larger end of project NEUP report. The executive summary of the modeling portion is provided below: In the event of cladding rupture during a postulated LOCA in a pressurized water reactor, fuel particles, along with fission gases, can be expelled into the reactor core from the fractured fuel rod, a phenomenon referred to as fuel dispersal. The initial stage of fuel dispersal is strongly influenced by the high-pressure ejection of fuel fragments, the size and geometry of the ruptured cladding, and the depressurization history of the fuel rod during the postulated LOCA transient. Depending on the location of the burst orifice relative to the quench front, the dispersal event represents an intricate three-phase flow and heat transfer phenomenon, where high-temperature fuel particles carried by the fission gases interact with the coolant within the narrow subchannels of the fuel assemblies, inducing localized phase change. Given the unique multiphysics nature of this phenomena, the current study develops a dedicated computational framework to predict the mass distribution and cooling of dispersing fuel particles, facilitating post-accident assessment and management of the fuel assemblies. Considering the scale of nuclear reactor applications, a continuum three-fluid model is proposed for simulating the transport of solids within the reactor core. With high-temperature fuel fragments within the liquid media, nucleation sites inducing phase changes are dispersed within the flow domain. Coupled with the fact that the transient dispersal event occurs on different time scales than other three-phase flow applications, this study derives a time-averaged three-fluid flow model without losing generality. The assumptions regarding the continuum treatment of the solid phase and the modeling of fuel dispersal behavior are incorporated to simplify the governing equations and derive applicable closure relations. The computational validation of the model was conducted using adiabatic experimental results obtained from ongoing research at Oregon State University, focusing on characterizing fuel dispersal behavior during simulated LOCA conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched the probability density functions reported in experimental studies. The transport of fuel particles within a scaled 5 × 5 lattice of a pressurized-water reactor rod bundle geometry was modeled through a two-fluid Eulerian framework. The required boundary conditions were evaluated from the fuel performance code BISON in a postulated large-break LOCA scenario. The modeling framework considered solid fuel particles as granular matter, interacting with the gaseous dry steam phase and fission gases through the governing interfacial momentum exchange between the participating fluids. The simulation results provided the volume fraction of the solids obtained at the bottom surface of the enclosing tank geometry. Postulated LOCA leading to fuel dispersal phenomena involves the strong coupling between fuel thermomechanics, cladding deformation, thermal-hydraulics, and fuel particle transport. Incorporation of such a strong coupling in numerical simulation is performed by coupling the multiphysics solvers. In the case of fuel dispersal, a strong coupled simulation can be performed by coupling the BISON code for fuel performance, the TRACE code for system-level thermal hydraulics, and fuel particle transport in Multiphysics Object-Oriented Simulation Environment (MOOSE). For such intricate infrastructure, the MOOSE Framework eases the data transfer between codes. The recent version of MOOSE has incorporated the Navier-Stokes module for the fluid flow. An exploratory exercise was done to gain familiarity with finite volume capabilities in the MOOSE framework to incorporate the Spalart-Allmaras (SA) turbulence model. New finite-volume and auxiliary kernels were introduced to assemble the SA transport equation, compute turbulent viscosity, and evaluate wall distance and diagnostic turbulence terms, fully integrated with existing Navier-Stokes modules. A turbulent lid-driven cavity at a Reynolds number of approximately 10,000 is used for verification. MOOSE shows the robust solver convergence and produces the turbulent features. But it underpredicts the velocity profile and turbulent quantities, emphasizing the need to develop improved SA near-wall treatments (e.g., low-Re corrections or wall functions) as a key direction for future work.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗