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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

TH-E-17A-02: High-Pitch and Sparse-View Helical 4D CT Via Iterative Image Reconstruction Method Based On Tensor Framelet

Purpose: 4D CT is routinely performed during radiation therapy treatment planning of thoracic and abdominal cancers. Compared with the cine mode, the helical mode is advantageous in temporal resolution. However, a low pitch (∼0.1) for 4D CT imaging is often required instead of the standard pitch (∼1) for static imaging, since standard image reconstruction based on analytic method requires the low-pitch scanning in order to satisfy the data sufficient condition when reconstructing each temporal frame individually. In comparison, the flexible iterative method enables the reconstruction of all temporal frames simultaneously, so that the image similarity among frames can be utilized to possibly perform high-pitch and sparse-view helical 4D CT imaging. The purpose of this work is to investigate such an exciting possibility for faster imaging with lower dose. Methods: A key for highpitch and sparse-view helical 4D CT imaging is the simultaneous reconstruction of all temporal frames using the prior that temporal frames are continuous along the temporal direction. In this work, such a prior is regularized through the sparsity transform based on spatiotemporal tensor framelet (TF) as a multilevel and high-order extension of total variation transform. Moreover, GPU-based fast parallel computing of X-ray transform and its adjoint together with split Bregman method is utilized for solving the 4D image reconstruction problem efficiently and accurately. Results: The simulation studies based on 4D NCAT phantoms were performed with various pitches (i.e., 0.1, 0.2, 0.5, and 1) and sparse views (i.e., 400 views per rotation instead of standard >2000 views per rotation), using 3D iterative individual reconstruction method based on 3D TF and 4D iterative simultaneous reconstruction method based on 4D TF respectively. Conclusion: The proposed TF-based simultaneous 4D image reconstruction method enables high-pitch and sparse-view helical 4D CT with lower dose and faster speed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

PSelInv—A Distributed Memory Parallel Algorithm for Selected Inversion: The Symmetric Case

We describe an efficient parallel implementation of the selected inversion algorithm for distributed memory computer systems, which we call PSelInv. The PSelInv method computes selected elements of a general sparse matrix Athat can be decomposed as A= LU, where L is lower triangular and U is upper triangular. The implementation described in this article focuses on the case of sparse symmetric matrices. It contains an interface that is compatible with the distributed memory parallel sparse direct factorization SuperLU-DIST. Yet, the underlying data structure and design of PSelInv allows it to be easily combined with other factorization routines, such as PARDISO. We discuss general parallelization strategies such as data and task distribution schemes. Specifically, we describe how to exploit the concurrency exposed by the elimination tree associated with the LU factorization of A. We demonstrate the efficiency and accuracy of PSelInv by presenting several numerical experiments. In particular, we show that PSelInv can run efficiently on more than 4,000 cores for a modestly sized matrix. We also show how PSelInv can be used to accelerate large-scale electronic structure calculations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

The modern temperature-accelerated dynamics approach

Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate atomistic systems in which the metastable state-to-state evolution is slow compared with thermal vibrations. Temperature-accelerated dynamics (TAD) is a particularly efficient AMD procedure in which the predicted evolution is hastened by elevating the temperature of the system and then recovering the correct state-to-state dynamics at the temperature of interest. TAD has been used to study various materials applications, often revealing surprising behavior beyond the reach of direct MD. This success has inspired several algorithmic performance enhancements, as well as the analysis of its mathematical framework. Recently, these enhancements have leveraged parallel programming techniques to enhance both the spatial and temporal scaling of the traditional approach. Here, we review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-I-93: Improved Imaging Quality for Multislice Helical CT Via Sparsity Regularized Iterative Image Reconstruction Method Based On Tensor Framelet

Purpose: Inspired by compressive sensing, sparsity regularized iterative reconstruction method has been extensively studied. However, its utility pertinent to multislice helical 4D CT for radiotherapy with respect to imaging quality, dose, and time has not been thoroughly addressed. As the beginning of such an investigation, this work carries out the initial comparison of reconstructed imaging quality between sparsity regularized iterative method and analytic method through static phantom studies using a state-of-art 128-channel multi-slice Siemens helical CT scanner. Methods: In our iterative method, tensor framelet (TF) is chosen as the regularization method for its superior performance from total variation regularization in terms of reduced piecewise-constant artifacts and improved imaging quality that has been demonstrated in our prior work. On the other hand, X-ray transforms and its adjoints are computed on-the-fly through GPU implementation using our previous developed fast parallel algorithms with O(1) complexity per computing thread. For comparison, both FDK (approximate analytic method) and Katsevich algorithm (exact analytic method) are used for multislice helical CT image reconstruction. Results: The phantom experimental data with different imaging doses were acquired using a state-of-art 128-channel multi-slice Siemens helical CT scanner. The reconstructed image quality was compared between TF-based iterative method, FDK and Katsevich algorithm with the quantitative analysis for characterizing signal-to-noise ratio, image contrast, and spatial resolution of high-contrast and low-contrast objects. Conclusion: The experimental results suggest that our tensor framelet regularized iterative reconstruction algorithm improves the helical CT imaging quality from FDK and Katsevich algorithm for static experimental phantom studies that have been performed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

The aim of ab-initio approaches is the simulation of many-body quantum systems from the first principles of quantum mechanics. These methods are traditionally based on the many-body Schrödinger equation which represents an incredible mathematical challenge. In this paper, we introduce the many-body Wigner Monte Carlo method in the context of distinguishable particles and in the absence of spin-dependent effects. Despite these restrictions, the method has several advantages. First of all, the Wigner formalism is intuitive, as it is based on the concept of a quasi-distribution function. Secondly, the Monte Carlo numerical approach allows scalability on parallel machines that is practically unachievable by means of other techniques based on finite difference or finite element methods. Finally, this method allows time-dependent ab-initio simulations of strongly correlated quantum systems. In order to validate our many-body Wigner Monte Carlo method, as a case study we simulate a relatively simple system consisting of two particles in several different situations. We first start from two non-interacting free Gaussian wave packets. We, then, proceed with the inclusion of an external potential barrier, and we conclude by simulating two entangled (i.e. correlated) particles. The results show how, in the case of negligible spin-dependent effects, the many-body Wigner Monte Carlo method provides an efficient and reliable tool to study the time-dependent evolution of quantum systems composed of distinguishable particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The complex mixed Wentzel–Kramers–Brillouin-full-wave approach and its application to the two dimensional mode structure analysis of ion temperature gradient/collisionless trapped electron mode drift waves

The complex mixed Wentzel–Kramers–Brillouin (WKB)-full-wave approach is applied to the 2D mode structure analysis of ion temperature gradient/collisionless trapped electron mode drift waves in tokamak plasmas. The parallel mode structure is calculated with the full-wave approach, while the radial envelope is calculated with the complex WKB method. The tilting of the global mode structure along radius is demonstrated analytically. The effects of the phase and amplitude variation of the radial envelope on the parallel mode structure are included in terms of a complex radial wave vector in the parallel mode equation. It is shown that the radial equilibrium non-uniformity leads to the asymmetry of the parallel mode structure not only in configuration space but also in spectrum space. The mixed approach provides a practical way to analyze the asymmetric component of the global mode structure due to radial equilibrium non-uniformity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Advanced diagnostics to evaluate heterogeneity in lithium-ion battery modules

Battery packs for electric and stationary applications experience varied operating conditions, including abuse—e.g., fast charging, overcharging, thermal, vibration, shock, etc.—throughout their lifetimes. Innovative diagnostic tools and algorithms that go beyond single cells and deal with modules and packs are essential for early detection of off-normal issues. High-resolution tools with known detection limits are key to developing appropriate mitigation strategies. With the advent of rapid impedance spectroscopy that can generate a broadband impedance spectrum in ~10 sec, the case for impedance-based diagnostics that can be readily aligned with other methods, such as incremental capacity or dQ.dV -1 , has become promising. This study used the aforementioned diagnostic methods to identify realistic in-vehicle battery abnormalities (e.g., localized self-discharge and non-uniform aging), in series (up to 10S) and parallel (4P) strings, using 16 Ah graphite/NMC cells. The impedance-based diagnostic is found to be sensitive to the string size and state. Depending on the type of abnormality, detection frequency varied. The dQ.dV -1 method showed the potential to detect long-term aging-related heterogeneity in modules. In general, both the impedance and dQ.dV -1 methods were able to detect series strings’ abnormalities, but struggled to find those issues within parallel modules.

25 ENERGY STORAGE↗
DOE OSTI2016

Massively parallel and linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires

Here, we present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed to reduce the steep computational scaling of conventional many-body methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled task-based parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity second-order Moller–Plesset perturbation theory” (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum many-body methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Measurement of temperature of a dusty plasma from its configuration

A new concept called “configurational temperature” is introduced in the context of dusty plasma, where the temperature of the dust particles submerged in the plasma can be measured directly from the positional information of the individual dust particles and the interaction potential between the dust grains. This method does not require the velocity information of individual particles, which is a key parameter to measure the dust temperature in the conventional method. The technique is initially tested using two-dimensional (2D) OpenMP parallel molecular dynamics and Monte Carlo simulation and then compared with the temperature evaluated from experimental data. The experiment have been carried out in the Dusty Plasma Experimental (DPEx) device, where a 2D stationary plasma crystal of melamine formaldehyde particles is formed in the cathode sheath of a DC glow discharge argon plasma. The kinetic temperature of the dust is calculated using the standard particle image velocimetry technique at different pressures. An extended simulation result for the three-dimensional case is also presented, which can be employed for the temperature measurement of a three-dimensional dust crystal in laboratory devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Glass-like energy and property landscape of Pt nanoclusters

Pt nanoclusters play an important role in catalysis-related applications. Essential to their activities are their geometries and energy landscapes. In this work, we studied the energy landscapes of Pt clusters using a parallel differential evolution optimization algorithm and an accelerated ab initio atomic relaxation method, which allowed us to explore unprecedentedly large numbers of geometry local minima at ab initio level. We found many lower-energy isomers with low symmetry in their geometry. The energy landscapes were demonstrated to be glass-like with a large number of local minimum structures close to the global minimum. The electronic and magnetic properties of most glass-like local minima were dramatically different from the global minimum, and they should be observed in the experimental measurements. The connections between these local minima were further analyzed using data mining techniques.

Chen, Zhanghui↗
DOE OSTI2025

Extending TOUGH + HYDRATE with a parallel particle transport simulator: numerical investigation of sand production during gas production from hydrate deposits

A new parallel code for simulating particle transport in porous media is integrated with the TOUGH + HYDRATE simulator to investigate sand production associated with gas production from unconsolidated gas hydrate-bearing sediments (HBS). Here, the parallel coupled simulator is named THMPT and uses the integral finite difference method to describe the Darcian and non-Darcian flow of fluids and heat transport, the finite element method to describe the associated geomechanical changes, and the discrete element method to track the trajectory of individual sand particles within the HBS. The THMPT simulator is written in Fortran, incorporates multiple optimized algorithms, and can comprehensively address the coupled flow, thermal, chemical, geomechanical, and particle transport processes that characterize the system behaviors during gas production from HBS. The simulator can capture all processes involved in sand particle transport in porous media, including sand detachment, collision, clogging (i.e., bridging), and migration. A benchmark case study of sand production in the course of depressurization-induced gas production from a representative HBS reveals various distinct microscopic particle migration mechanisms and the adverse impact of sand particle detachment, transport, and clogging. The numerical investigation also examines the effect of bottomhole pressure on mitigating sand production. The simulation results indicate that sand clogging near the wellbore significantly reduces permeability, decreasing gas production by at least 50%. Lastly, the efficiency of gravel packing in mitigating sand production is numerically evaluated, revealing that the structure of the porous media appears to profoundly influence the macroscopic motion behavior of sand particles and sand clogging characteristics.

discrete element method↗
DOE OSTI2015

Calibration of Film for Accurate Megavoltage Photon Dosimetry

An accurate method of converting film density to dose is presented. For films oriented parallel to the beam’s central axis, calibration curves were produced at several depths using Kodak XV-2 film for cobalt-60, 4 MV, and 18 MV beams. Then the appropriate curve was employed to convert the film density to dose at a specific depth. It is hypothesized that the change in film response with depth is due to changes in the photon spectra at depth in a phantom.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

The GBS code for tokamak scrape-off layer simulations

We describe a new version of GBS, a 3D global, flux-driven plasma turbulence code to simulate the turbulent dynamics in the tokamak scrape-off layer (SOL), superseding the code presented by Ricci et al. (2012) [14]. The present work is driven by the objective of studying SOL turbulent dynamics in medium size tokamaks and beyond with a high-fidelity physics model. We emphasize an intertwining framework of improved physics models and the computational improvements that allow them. The model extensions include neutral atom physics, finite ion temperature, the addition of a closed field line region, and a non-Boussinesq treatment of the polarization drift. GBS has been completely refactored with the introduction of a 3-D Cartesian communicator and a scalable parallel multigrid solver. We report dramatically enhanced parallel scalability, with the possibility of treating electromagnetic fluctuations very efficiently. The method of manufactured solutions as a verification process has been carried out for this new code version, demonstrating the correct implementation of the physical model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Multi-rate time integration on overset meshes

Overset meshes are an effective tool for the computational fluid dynamic simulation of problems with complex geometries or multiscale spatio-temporal features. When the maximum allowable timestep on one or more meshes is significantly smaller than on the remaining meshes, standard explicit time integrators impose inefficiencies for time-accurate calculations by requiring that all meshes advance with the smallest timestep. With the targeted use of multi-rate time integrators, separate meshes can be time-marched at independent rates to avoid wasteful computation while maintaining accuracy and stability. This work applies time-explicit multi-rate integrators to the simulation of the compressible Navier-Stokes equations discretized on overset meshes using summation-by-parts (SBP) operators and simultaneous approximation term (SAT) boundary conditions. We introduce a class of multi-rate Adams-Bashforth (MRAB) schemes that offer significant stability improvements and computational efficiencies for SBP-SAT methods. We present numerical results that confirm the efficacy of MRAB integrators, outline a number of implementation challenges, and demonstrate a reduction in computational cost enabled by MRAB. We also look at the use of our method in the setting of a large-scale distributed-memory parallel implementation where we discuss concerns involving load balancing and communication efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
DOE OSTI2014

VINETA II: A linear magnetic reconnection experiment

A linear experiment dedicated to the study of driven magnetic reconnection is presented. The new device (VINETA II) is suitable for investigating both collisional and near collisionless reconnection. Reconnection is achieved by externally driving magnetic field lines towards an X-point, inducing a current in the background plasma which consequently modifies the magnetic field topology. Owing to the open field line configuration of the experiment, the current is limited by the axial sheath boundary conditions. A plasma gun is used as an additional electron source in order to counterbalance the charge separation effects and supply the required current. Two drive methods are used in the device. First, an oscillating current through two parallel conductors drive the reconnection. Second, a stationary X-point topology is formed by the parallel conductors, and the drive is achieved by an oscillating current through a third conductor. In the first setup, the magnetic field of the axial plasma current dominates the field topology near the X-point throughout most of the drive. The second setup allows for the amplitude of the plasma current as well as the motion of the flux to be set independently of the X-point topology of the parallel conductors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Implementation of data acquisition interface using on-board field-programmable gate array (FPGA) universal serial bus (USB) link

Typically a system consists of hardware as the controller and software which is installed in the personal computer (PC). In the effective nuclear detection, the hardware involves the detection setup and the electronics used, with the software consisting of analysis tools and graphical display on PC. A data acquisition interface is necessary to enable the communication between the controller hardware and PC. Nowadays, Universal Serial Bus (USB) has become a standard connection method for computer peripherals and has replaced many varieties of serial and parallel ports. However the implementation of USB is complex. This paper describes the implementation of data acquisition interface between a field-programmable gate array (FPGA) board and a PC by exploiting the USB link of the FPGA board. The USB link is based on an FTDI chip which allows direct access of input and output to the Joint Test Action Group (JTAG) signals from a USB host and a complex programmable logic device (CPLD) with a 24 MHz clock input to the USB link. The implementation and results of using the USB link of FPGA board as the data interfacing are discussed.

42 ENGINEERING↗
DOE OSTI2019

Analytic band-to-trap tunneling model including band offset for heterojunction devices

In this paper, we present an analytic band-to-trap tunneling model based on the open boundary scattering approach. The new model has three major advantages: (i) It includes not only the well-known electric field effect, but more importantly, the effect of heterojunction band offset. This feature allows us to simulate both electric field and band offset enhanced carrier recombination near a heterojunction in heterostructures. (ii) Its analytic form enables straightforward implementation into a parallel Technology Computer Aided Design device and circuit simulators. (iii) The developed method can be used for any potentials which can be approximated to a good degree such that the Schrödinger equation with open boundary conditions results in piecewise analytic wave functions. Simulation results of an InGaP/GaAs heterojunction bipolar transistor (HBT) reveal that the proposed model predicts significantly increased base currents, because the tunneling of holes in the base to traps in the emitter is greatly enhanced by the emitter-base band offset. Lastly, this finding, which is not captured by existing band-to-trap tunneling models, is consistent with the experimental observation for an InGaP/GaAs HBT after neutron irradiation.

36 MATERIALS SCIENCE↗