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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Demand Driven Cycamore Archetypes

Future nuclear fuel cycle options may present advantages over today’s once-through fuel cycle. Nuclear fuel cycle simulation tools assess the performance of those fuel cycles as well as the dynamics of long-term technology transitions. In many nuclear fuel cycle simulation tools, it has historically been the responsibility of the user to manually define facility deployment schemes and all facility parameters. While this is straightforward in simple fuel cycles, transitions from one fuel cycle to another can be more complex. In particular, deployment schemes for supportive fuel cycle facilities beyond the reactor become complex if the analyst desires to avoid gaps in the nuclear fuel and power supply chain during those transition scenarios. As nuclear fuel cycle analysis approaches questions regarding the feasibility and performance of the deployment schemes and technology choices during technology transition, automation of this historically manual process is necessary. The main objective of this work was to develop and demonstrate Cyclus automation capabilities toward key nuclear fuel cycle transition scenarios. While deploying reactors to meet power demand is trivial, and existed in the earliest versions of CYCLUS, automated, predictive deployment and decommissioning of other facilities is more complex. These include mining, milling, enrichment, fuel fabrication, reprocessing, and others. For example, a balanced closed fuel cycle may require ensuring that there is enough fast reactor fuel for their operation and may drive deployment of a fleet of light water reactors. This concern comprises the main challenge that drove the project effort. The Demand-Driven Cycamore Archetype project (NEUP-FY16-10512) aimed to develop CYCAMORE demand-driven deployment capabilities and thereby automate transition scenario definition. The developed software package, d3ploy, in the form of a CYCLUS Institution agent, deploys Facilities to meet the front-end and back-end demands of the fuel cycle. The University of South Carolina and the University of Illinois applied multiple algorithmic approaches to this challenge. This project developed an in situ demand-driven development schedule calculation through non-optimizing, deterministic-optimizing, and stochastic-optimizing algorithms as CYCLUS archetypes and demonstrated these new archetypes in program-supporting fuel cycle transition scenarios. Both objectives were achieved. This report documents the results and deliverables obtained toward these achievements in detail.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

DiaMonD: An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions

For many problems in computational science and engineering, the so-called forward problem-solution of the underlying mathematical model to yield output quantities of interest, given input parameters--is difficult enough for frontier complex models, which are often characterized by coupled multiphysics and possibly stochastic behavior over a wide range of length and time scales. However, we face the need to move beyond the forward problem, to address what is often the ultimate goal of CS&E: decision-making. This requires us to tackle a spectrum of mathematical problems that subsume, and are thus even more difficult than, the forward problem. First, given experimental data, we wish to estimate unknown parameters characterizing a model of a natural or engineered system by solving an inverse problem. Second, we seek the optimal con figuration of the system (or experiments) by solving an optimal design problem. Third, the optimal operation of the system must be determined by solving an optimal control problem. And fourth, we must quantify uncertainties as they propagate through all of the preceding problems, from data to model inference to prediction and finally to optimal design and control. Optimal mathematical methods and algorithms for such end-to-end, data-to-decisions modeling and simulation of complex problems--requiring integrated solution of forward, inverse, optimization, and UQ problems for large, multiphysics, multiscale models--entails challenges of the highest order, while also presenting great opportunities for applied mathematics research. Unfortunately, research on forward, inverse, optimization, and UQ problems has all-too-often progressed in isolation. This has led to mathematical methods that perform well when considering the forward simulation in isolation, but are prohibitive or suboptimal or unstable when combined with other methods within the framework of inversion, optimization, or UQ. The reverse is also true: general-purpose methods developed within the inversion, optimization, and UQ fields often become prohibitive when applied to complex CS&E problems since they do not exploit their structure. DiaMonD is a multi-institutional DOE MMICC effort that aims to address the challenges of end-to-end, data-to-decisions modeling and simulation for complex CS&E problems in a unifi ed, systematic, and integrated fashion. Institutions involved are Colorado State, Florida State, Los Alamos, MIT, Oak Ridge, Stanford, and UT-Austin. The goals of DiaMonD are (1) to develop advanced mathematical methods and analysis for multimodel, multiphysics, multiscale model problems driven by frontier DOE applications, including those in subsurface energy and environmental flows, materials for energy storage and conversion, and ice sheet dynamics; (2) to create theory and algorithms for integrated inversion, optimization, and uncertainty quantification for these complex problems; and (3) to disseminate the philosophy of an integrated end-to-end, data-to-decisions approach to modeling and simulation of complex problems to the broader applied math and computational science communities through workshops and other outreach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A unified view of hierarchy approach and formula of differentiation

The stochastic differential equation is a powerful tool for describing the dynamics of a dissipative system in which noise characterizes the influence of the environment. For the Ornstein-Uhlenbeck noise, both the formula of differentiation and the hierarchy approach provide efficient numerical simulations, with the stochastic differential equation transformed into a set of coupled, linear ordinary differential equations. We show that while these two deterministic schemes result in different sets of equations, they can be regarded as two representations of an underlying linear-dynamics. Moreover, by manipulating the involved Ornstein-Uhlenbeck noise, we propose a unified algorithm that may reduce to the hierarchy approach or the formula of differentiation in different limits. We further analyze the numerical performance of this algorithm and find that the hierarchy approach appears to be more efficient for our numerical model studies.

Yan, Yun-An (ORCID:000000031943459X)↗
DOE OSTI2015

Design and simulation of the nuSTORM facility

This thesis provides a full design and simulation of the nuSTORM beam line facility including the pion beam line , the pion and muon orbit combination section, and the muon decay ring. The study also includes the development of numerical optimization methods and their application to the design. At nuSTORM, one proton batch from the Main Injector (MI) is extracted and transported to the target station to bombard a solid target. A magnetic horn is used as the collection device for the secondary particles such as pions and kaons. A pion beam line is designed to transport the secondary particles downstream to the muon decay ring. In order to avoid the use of a fast kicker with a large aperture for the injection, an Orbit Combination Section (OCS) was designed to combine the reference pion orbit with the circulating muon orbit. This ful lls the stochastic injection scheme proposed in the 1980s. It is shown through the simulation that the pion beam line is able to deliver 0.011 muons per proton on target within the acceptance of the ring. In order to improve the circulating muon ux, an optimization of the magnetic collection horn was studied. A Multi-Objective Genetic Algorithm (MOGA), that was modi ed to integrate Message Passing Interface (MPI) in the process, is applied to the optimization. The number of muons within the ring acceptance from the pion decay is estimated by the pions after the collection horn. This new method was proposed to lower the requirement on the computing resources for the optimization. The study gives a new and better target and horn con guration after a full investigation of the system. The nuSTORM ring is examined with two optics designs. With di erent features, the two designs are optimized via correcting the nonlinearities with sextupolar eld distribution in the ring. A modi ed MPI-based Simulated Annealing (SA) algorithm was applied to obtain the optimal ring acceptance. The comparison with the GA shows good agreements on the achieved optimal ring acceptance. The pion and muon beams at nuSTORM were simulated and yield avor-pure and precisely measurable neutrino beams, which can be used to provide a de nite statement about the existence of a sterile neutrino.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

Developing an Accurate CFD Based Gust Model for the Truss Braced Wing Aircraft

The increased flexibility of long endurance aircraft having high aspect ratio wings necessitates attention to gust response and perhaps the incorporation of gust load alleviation. The design of civil transport aircraft with a strut or truss-braced high aspect ratio wing furthermore requires gust response analysis in the transonic cruise range. This requirement motivates the use of high fidelity nonlinear computational fluid dynamics (CFD) for gust response analysis. This paper presents the development of a CFD based gust model for the truss braced wing aircraft. A sharp-edged gust provides the gust system identification. The result of the system identification is several thousand time steps of instantaneous pressure coefficients over the entire vehicle. This data is filtered and downsampled to provide the snapshot data set from which a reduced order model is developed. A stochastic singular value decomposition algorithm is used to obtain a proper orthogonal decomposition (POD). The POD model is combined with a convolution integral to predict the time varying pressure coefficient distribution due to a novel gust profile. Finally the unsteady surface pressure response of the truss braced wing vehicle to a one-minus-cosine gust, simulated using the reduced order model, is compared with the full CFD.

Bartels, Robert E.↗
DOE OSTI2024

Optimization using pathwise algorithmic derivatives of electromagnetic shower simulations

Among the well-known methods to approximate derivatives of expectancies computed by Monte-Carlo simulations, averages of pathwise derivatives are often the easiest one to apply. Computing them via algorithmic differentiation typically does not require major manual analysis and rewriting of the code, even for very complex programs like simulations of particle-detector interactions in high-energy physics. However, the pathwise derivative estimator can be biased if there are discontinuities in the program, which may diminish its value for applications. This work integrates algorithmic differentiation into the electromagnetic shower simulation code HepEmShow based on G4HepEm, allowing us to study how well pathwise derivatives approximate derivatives of energy depositions in a sampling calorimeter with respect to parameters of the beam and geometry. We found that when multiple scattering is disabled in the simulation, means of pathwise derivatives converge quickly to their expected values, and these are close to the actual derivatives of the energy deposition. Additionally, we demonstrate the applicability of this novel gradient estimator for stochastic gradient-based optimization in a model example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

GPU Acceleration of History-Based Multigroup Monte Carlo

Accurate solutions of the radiation transport equation play an important role in the analysis of many nuclear systems. Because there is no need to discretize the problem, Monte Carlo methods offer the most accurate possible solutions to the transport equation. However, significant computational effort is required to reduce the stochastic noise inherent to Monte Carlo methods. Current trends in high performance computing are moving towards vectorized, single instruction multiple data (SIMD), architectures such as Intel Xeon Phis and graphics processing units (GPUs) due to their favorable ratio of performance to power consumption. The challenge of adapting Monte Carlo transport to vectorized computing architectures was first addressed by Brown with an algorithm known as event-based Monte Carlo. In this approach, rather than simulating individual particle histories from birth to death, groups of particles are processed one event at a time. This allows each event batch to perform the same operations in lockstep, enabling use of the vector hardware. Although modern vectorized hardware is more versatile than the early vector machines, reducing so-called thread divergence is nonetheless still an important consideration for algorithm design. Many of the algorithms proposed so far for Monte Carlo transport on advanced architectures have focused on variants of event-based transport. Some evidence, however, suggests that low-level thread divergence, resulting from short-lived branching statements, may not be detrimental to overall performance on GPUs as long as the effect on achievable memory bandwidth is considered. This paper characterizes the performance of a traditional history-based Monte Carlo algorithm on GPUs. We show that with only minor modifications to traditional algorithms, significant performance gains relative to CPUs are possible. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Resilience-Oriented DG Siting and Sizing Considering Stochastic Scenario Reduction

In this paper, a fuel-based distributed generator (DG) allocation strategy is proposed to enhance the distribution system resilience against extreme weather. The long-term planning problem is formulated as a two-stage stochastic mixed-integer programming (SMIP). The first stage is to make decisions of DG siting and sizing under the given budget constraint. In the second stage, a post-extreme-event-restoration (PEER) is employed to minimize the operating cost in an uncertain fault scenario. In particular, this study proposes a method to select the most representative scenarios for the SMIP. First, a Monte Carlo Simulation (MCS) is introduced to generate sufficient scenarios considering random fault locations and load profiles. Then, the number of scenarios is reduced by the K-means clustering algorithm. The advantage of scenario reduction is to make a trade-off between accuracy and computational efficiency. Finally, the SMIP is solved by the progressive hedging algorithm. Here, the case studies of the IEEE 33-bus and 123-bus test systems demonstrate the effectiveness of the proposed algorithm in reducing the expected energy not served (EENS), which is a critical criterion of resilience.

42 ENGINEERING↗
DOE OSTI2017

Modeling and Simulation of High Dimensional Stochastic Multiscale PDE Systems at the Exascale

The thrust of the proposal was to exploit modern data-mining tools in a way that will create a systematic, computer-assisted approach to the representation of random media -- and also to the representation of the solutions of an array of important physicochemical processes that take place in/on such media. A parsimonious representation/parametrization of the random media links directly (via uncertainty quantification tools) to good sampling of the distribution of random media realizations. It also links directly to modern multiscale computational algorithms (like the equation-free approach that has been developed in our group) and plays a crucial role in accelerating the scientific computation of solutions of nonlinear PDE models (deterministic or stochastic) in such media – both solutions in particular realizations of the random media, and estimation of the statistics of the solutions over multiple realizations (e.g. expectations).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Adaptive Sampling of Large Deviations

We introduce and test an algorithm that adaptively estimates large deviation functions characterizing the fluctuations of additive functionals of Markov processes in the long-time limit. These functions play an important role for predicting the probability and pathways of rare events in stochastic processes, as well as for understanding the physics of nonequilibrium systems driven in steady states by external forces and reservoirs. The algorithm uses methods from risk-sensitive and feedback control to estimate from a single trajectory a new process, called the driven process, known to be efficient for importance sampling. Its advantages compared to other simulation techniques, such as splitting or cloning, are discussed and illustrated with simple equilibrium and nonequilibrium diffusion models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Application of the MCMC Method for the Calibration of DSMC Parameters

A Markov Chain Monte Carlo (MCMC) algorithm was employed to obtain a calibrated distribution for the hard sphere diameter, the VHS reference diameter, and the temperature viscosity exponent of argon, for use in the Direct Simulation Monte Carlo (DSMC) method. Shock-tube experiments from Alsmeyer [1] were used to provide the necessary calibration data for use in the MCMC method. The DSMC method used in this work employs the algorithm of Bird [2], with modifications to allow for the efficient simulation of a 1D shock. When calibrating for the hard sphere diameter (the temperature viscosity exponent is set to 0.5 for the hard sphere method), the results of the MCMC method agree with a simple brute-force method, and a single value for the hard-sphere diameter is obtained. For the VHS method, however, when simultaneously calibrating the VHS reference diameter and the temperature viscosity exponent, we find that normalized density data alone does not provide sufficient information to obtain a single solution for both parameters. Instead we find a band in parameter space where acceptable solutions are obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Separating gravitational wave signals from instrument artifacts

Central to the gravitational wave detection problem is the challenge of separating features in the data produced by astrophysical sources from features produced by the detector. Matched filtering provides an optimal solution for Gaussian noise, but in practice, transient noise excursions or ''glitches'' complicate the analysis. Detector diagnostics and coincidence tests can be used to veto many glitches which may otherwise be misinterpreted as gravitational wave signals. The glitches that remain can lead to long tails in the matched filter search statistics and drive up the detection threshold. Here we describe a Bayesian approach that incorporates a more realistic model for the instrument noise allowing for fluctuating noise levels that vary independently across frequency bands, and deterministic glitch fitting using wavelets as glitch templates, the number of which is determined by a transdimensional Markov chain Monte Carlo algorithm. We demonstrate the method's effectiveness on simulated data containing low amplitude gravitational wave signals from inspiraling binary black-hole systems, and simulated nonstationary and non-Gaussian noise comprised of a Gaussian component with the standard LIGO/Virgo spectrum, and injected glitches of various amplitude, prevalence, and variety. Glitch fitting allows us to detect significantly weaker signals than standard techniques.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Exploring Heterogeneous Multicore Architectures for Advanced Embedded Uncertainty Quantification

We explore rearrangements of classical uncertainty quantification methods with the aim of achieving higher aggregate performance for uncertainty quantification calculations on emerging multicore and many core architectures. We show a rearrangement of the stochastic Galerkin method leads to improved performance and scalability on several computational architectures whereby uncertainty information is propagated at the lowest levels of the simulation code improving memory access patterns, exposing new dimensions of fine grained parallelism, and reducing communication. We also develop a general framework for implementing such rearrangements for a diverse set of uncertainty quantification algorithms as well as computational simulation codes to which they are applied.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Hardware-Efficient Quantum Optimization Layered Algorithms and Experiments

Quantum optimization algorithms, such as QAOA, that implement parametrized stochastic optimization solvers attempt to identify low-energy solutions of Ising systems by exploiting available quantum effects in noisy-intermediate scale machines. Engineering a well-performing parametrized quantum optimization circuit is indeed an exercise in balancing the trade-off between expressivity and implementation complexity. We show that, for MaxCut QAOA circuits defined on native hardware topology (Rigetti’s Aspen Quantum Processors), error-mitigation techniques recover simulated features of the noiseless theory. Moreover, we explore a design space for QAOA-like ansatze that perform well in theory as well as in hardware for fully-connected problems. We also discuss how efficient coherence and entanglement detection methods that could be coupled with quantum optimization experiments require only linear overhead in benchmarking time.

quantum computing↗
DOE OSTI2021

Utilizing computer vision and artificial intelligence algorithms to predict and design the mechanical compression response of direct ink write 3D printed foam replacement structures

Additive Manufacturing (AM) of porous polymeric materials, such as foams, recently became a topic of intensive research due their unique combination of low density, impressive mechanical properties, and stress dissipation capabilities. Conventional methods for fabricating foams rely on complex and stochastic processes, making it challenging to achieve precise architectural control of structured porosity. In contrast, AM provides access to a wide range of printable materials, where precise spatial control over structured porosity can be modulated during the fabrication process enabling the production of foam replacement structures (FRS). Current approaches for designing FRS are based on intuitive understanding of their properties or an extensive number of finite element method (FEM) simulations. These approaches, however, are computationally expensive and time consuming. As such, in this work, we present a novel methodology for determining the mechanical compression response of direct ink write (DIW) 3D printed FRS using a simple cross-sectional image. By obtaining measurement data for a relatively small number of samples, an artificial neural network (ANN) was trained, and a computer vision algorithm was used to make inferences about foam compression characteristics from a single cross-sectional image. Finally, a genetic algorithm (GA) was used to solve the inverse design problem, generating the AM printing parameters that an engineer should use to achieve a desired compression response from a DIW printed FRS. The methods developed herein present an avenue for entirely autonomous design and analysis of additively manufactured structures using artificial intelligence.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A mechanistic model for creep and thermal aging in Alloy 709

This report describes a physics-based model for creep and thermal aging in Alloy 709. Alloy 709 is an advanced austenitic alloy, targeted for use in future Sodium Fast Reactors (SFRs) and other advanced reactors. The material has superior high temperature properties compared to currently qualified 316 and 304 stainless steels. However, the available creep and thermal aging test database for Alloy 709 is significantly more limited compared to the historical materials. The physics-based model developed here is one way to accelerate the qualification of the material by providing more accurate long-term predictions for creep properties and thermal aging, compared to current empirical time-extrapolate techniques. The crystal plasticity finite element model is used to predict the deformation and failure of alloy 709. The same setup for the CPFE model is used in both the baseline model calibration process and the simulation campaigns for parameter inference. Specific constitutive choices are made for Alloy 709 to capture the primary deformation mechanisms. The dislocation creep formulation developed by Hu and Cocks is extended to account for coupled precipitation formation and the grain boundary cavitation model developed by Sham, Needleman, et al. is used to model grain boundary cavitation-induced failure. A novel update algorithm is proposed to render the semi-discrete constitutive update for the Sham-Needleman model unconditionally stable. A progressive calibration approach is adopted based on the observations that several types of material responses can be effectively decoupled. A surrogate model is trained based on full-fledged CPFE simulations to accelerate the forward model evaluations, and stochastic variational inference (SVI) is used to calibrate the unknown microstructural model parameters. The calibrated mechanistic model is used to predict the long-term creep life of Alloy 709, and the predictions are compared against classical empirical approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Stochastic reconstruction and microstructure modeling of SMC chopped fiber composites

Here, to establish an integrated Processing-Microstructure-Property workflow for the prediction of material behaviors, this paper presents a new stochastic pseudo-3D microstructure reconstruction method for Sheet Molding Compounds (SMC) chopped fiber composites. The proposed method captures the bi-level microstructural features of SMC composites. At the higher level, a Voronoi diagram-based algorithm is developed to reconstruct the unique substructure features of SMC fiber tows. The geometry of Voronoi cells is adjusted by a Simulated Annealing (SA) algorithm to match the geometrical statistics of the real fiber tows. At the lower level, the algorithm assigns fiber orientation to each Voronoi cell (which represents a fiber tow). The fiber orientation angles are recovered from a statistical fiber orientation tensor. The proposed method is employed to establish a multi-layer pseudo-3D SMC Representative Volume Element (RVE) model for Finite Element Analysis (FEA) of SMC microstructure. This model enables the prediction of mechanical properties based on the material processing information (e.g. fiber orientation tensor obtained from compression molding simulation), and the microstructure information obtained from microscopic imaging for an SMC composite. Lastly, the predicted properties are successfully validated by experimental tensile tests.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Gradient-based optimization for regression in the functional tensor-train format

Predictive analysis of complex computational models, such as uncertainty quantification (UQ), must often rely on using an existing database of simulation runs. In this paper we consider the task of performing low-multilinear-rank regression on such a database. Specifically we develop and analyze an efficient gradient computation that enables gradient-based optimization procedures, including stochastic gradient descent and quasi-Newton methods, for learning the parameters of a functional tensor-train (FT). We compare our algorithms with 22 other nonparametric and parametric regression methods on 10 real-world data sets and show that for many physical systems, exploiting low-rank structure facilitates efficient construction of surrogate models. Here, we use a number of synthetic functions to build insight into behavior of our algorithms, including the rank adaptation and group-sparsity regularization procedures that we developed to reduce overfitting. Finally we conclude the paper by building a surrogate of a physical model of a propulsion plant on a naval vessel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗