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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Computer simulation on spatial resolution of X-ray bright-field imaging by dynamical diffraction theory for a Laue-case crystal analyzer

Recently, dark-field imaging (DFI) and bright-field imaging (BFI) have been proposed and applied to visualize X-ray refraction effects yielded in biomedical objects. In order to clarify the spatial resolution due to a crystal analyzer in Laue geometry, a program based on the Takagi-Taupin equation was modified to be used for carrying out simulations to evaluate the spatial resolution of images coming into a Laue angular analyzer (LAA). The calculation was done with a perfect plane wave for diffraction wave-fields, which corresponded to BFI, under the conditions of 35 keV and a diffraction index 440 for a 2100 {mu}m thick LAA. As a result, the spatial resolution along the g-vector direction showed approximately 37.5 {mu}m. 126 {mu}m-thick LAA showed a spatial resolution better than 3.1 {mu}m under the conditions of 13.7 keV and a diffraction index 220.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Accelerating DCA++ (Dynamical Cluster Approximation) Scientific Application on the Summit supercomputer

Optimizing scientific applications on today’s accelerator-based high performance computing systems can be challenging, especially when multiple GPUs and CPUs with heterogeneous memories and persistent non-volatile memories are present. An example is Summit, an accelerator-based system at the Oak Ridge Leadership Computing Facility (OLCF) that is rated as the world’s fastest supercomputer to-date. New strategies are thus needed to expose the parallelism in legacy applications, while being amenable to efficient mapping to the underlying architecture.In this paper we discuss our experiences and strategies to port a scientific application, DCA++, to Summit. DCA++ is a highperformance research application that solves quantum manybody problems with a cutting edge quantum cluster algorithm, the dynamical cluster approximation.Our strategies aim to synergize the strengths of the different programming models in the code. These include: (a) streamlining the interactions between the CPU threads and the GPUs, (b) implementing computing kernels on the GPUs and decreasing CPU-GPU memory transfers, (c) allowing asynchronous GPU communications, and (d) increasing compute intensity by combining linear algebraic operations.Full-scale production runs using all 4600 Summit nodes attained a peak performance of 73.5 PFLOPS with a mixed precision implementation.We observed a perfect strong and weak scaling for the quantum Monte Carlo solver in DCA++, while encountering about 2× input/output (I/O) and MPI communication overhead on the time-to-solution for the full machine run. Our hardware agnostic optimizations are designed to alleviate the communication and I/O challenges observed, while improving the compute intensity and obtaining optimal performance on a complex, hybrid architecture like Summit.

Balduzzi, Giovanni↗
DOE OSTI2026

Near-Optimal Performance of Stochastic Model Predictive Control

Here, this article presents a regret analysis for stochastic model predictive control (SMPC) in linear systems with quadratic performance index and additive and multiplicative uncertainties. Under a finite support assumption, the problem can be cast as a finite-dimensional quadratic program, but the problem becomes quickly intractable as the problem size grows exponentially in the horizon length. SMPC aims to compute approximate solutions by solving a sequence of problems with truncated prediction horizons and committing the solution in a receding-horizon fashion. Although this approach is widely used in practice, its performance relative to the optimal solution is not well understood. This article reports for the first time a rigorous near-optimal performance guarantee of SMPC: under stabilizability and detectability conditions, the regret of SMPC is exponentially small in the prediction horizon length, allowing SMPC to achieve near-optimal performance at a substantially reduced computational expense.

93E20, 93B45↗
DOE OSTI2010

Feedback-directed page placement for ccNUMA via hardware-generated memory traces

Non-uniform memory architectures with cache coherence (ccNUMA) are becoming increasingly common, not just for large-scale high performance platforms but also in the context of multi-core architectures. Under ccNUMA, data placement may influence overall application performance significantly as references resolved locally to a processor/core impose lower latencies than remote ones. This work develops a novel hardware-assisted page placement paradigm based on automated tracing of the memory references made by application threads. Two placement schemes, modeling both singlelevel and multi-level latencies, allocate pages near processors that most frequently access that memory page. These schemes leverage performance monitoring capabilities of contemporary microprocessors to efficiently extract an approximate trace of memory accesses. This information is used to decide page affinity, i.e., the node to which the page is bound. The method operates entirely in user space, is widely automated, and handles not only static but also dynamic memory allocation. Experiments show that this method, although based on lossy tracing, can efficiently and effectively improve page placement, leading to an average wall-clock execution time saving of over 20% for the tested benchmarks on the SGI Altix with a 2x remote access penalty and 12% on AMD Opterons with a 1.3–2.0x access penalty. This is accompanied by a one-time tracing overhead of 2.7% over the overall original program wallclock time.

Computer Science↗
DOE OSTI2014

Tensor to scalar ratio and large scale power suppression from pre-slow roll initial conditions

We study the corrections to the power spectra of curvature and tensor perturbations and the tensor-to-scalar ratio r in single field slow roll inflation with standard kinetic term due to initial conditions imprinted by a ''fast-roll'' stage prior to slow roll. For a wide range of initial inflaton kinetic energy, this stage lasts only a few e-folds and merges smoothly with slow-roll thereby leading to non-Bunch-Davies initial conditions for modes that exit the Hubble radius during slow roll. We describe a program that yields the dynamics in the fast-roll stage while matching to the slow roll stage in a manner that is independent of the inflationary potentials. Corrections to the power spectra are encoded in a ''transfer function'' for initial conditions T{sub α}(k), P{sub α}(k) = P{sup BD}{sub α}(k)T{sub α}(k), implying a modification of the ''consistency condition'' for the tensor to scalar ratio at a pivot scale k{sub 0}: r(k{sub 0}) = −8n{sub T}(k{sub 0}) [T{sub T}(k{sub 0})/T{sub R}(k{sub 0})]. We obtain T{sub α}(k) to leading order in a Born approximation valid for modes of observational relevance today. A fit yields T{sub α}(k) = 1+A{sub α}k{sup −p}cos [2πωk/H{sub sr}+φ{sub α}], with 1.5∼<p∼<2, ω ≅ 1 and H{sub sr} the Hubble scale during slow roll inflation, where curvature and tensor perturbations feature the same p,ω for a wide range of initial conditions. These corrections lead to both a suppression of the quadrupole and oscillatory features in both P{sub R}(k) and r(k{sub 0}) with a period of the order of the Hubble scale during slow roll inflation. The results are quite general and independent of the specific inflationary potentials, depending solely on the ratio of kinetic to potential energy κ and the slow roll parameters ε{sub V}, η{sub V} to leading order in slow roll. For a wide range of κ and the values of ε{sub V}; η{sub V} corresponding to the upper bounds from Planck, we find that the low quadrupole is consistent with the results from Planck, and the oscillations in r(k{sub 0}) as a function of k{sub 0} could be observable if the modes corresponding to the quadrupole and the pivot scale crossed the Hubble radius very few (2–3) e-folds after the onset of slow roll. We comment on possible impact on the recent BICEP2 results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

CXSFIT Code Application to Process Charge-Exchange Recombination Spectroscopy Data at the T-10 Tokamak

The applicability of the CXSFIT code to process experimental data from Charge-eXchange Recombination Spectroscopy (CXRS) diagnostics at the T-10 tokamak is studied with a view to its further use for processing experimental data at the ITER facility. The design and operating principle of the CXRS diagnostics are described. The main methods for processing the CXRS spectra of the 5291-Å line of C{sup 5+} ions at the T-10 tokamak (with and without subtraction of parasitic emission from the edge plasma) are analyzed. The method of averaging the CXRS spectra over several shots, which is used at the T-10 tokamak to increase the signal-to-noise ratio, is described. The approximation of the spectrum by a set of Gaussian components is used to identify the active CXRS line in the measured spectrum. Using the CXSFIT code, the ion temperature in ohmic discharges and discharges with auxiliary electron cyclotron resonance heating (ECRH) at the T-10 tokamak is calculated from the CXRS spectra of the 5291-Å line. The time behavior of the ion temperature profile in different ohmic heating modes is studied. The temperature profile dependence on the ECRH power is measured, and the dynamics of ECR removal of carbon nuclei from the T-10 plasma is described. Experimental data from the CXRS diagnostics at T-10 substantially contribute to the implementation of physical programs of studies on heat and particle transport in tokamak plasmas and investigation of geodesic acoustic mode properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Tractable minor-free generalization of planar zero-field Ising models

In this work, we present a new family of zero-field Ising models over N binary variables/spins obtained by consecutive 'gluing' of planar and O(1)-sized components and subsets of at most three vertices into a tree. The polynomial time algorithm of the dynamic programming type for solving exact inference (computing partition function) and exact sampling (generating i.i.d. samples) consists of sequential application of an efficient (for planar) or brute-force (for O(1)-sized) inference and sampling to the components as a black box. To illustrate the utility of the new family of tractable graphical models, we first build a polynomial algorithm for inference and sampling of zero-field Ising models over K 33 -minor-free topologies and over K 5 -minor-free topologies—both of which are extensions of the planar zero-field Ising models—which are neither genus- nor treewidth-bounded. Second, we empirically demonstrate an improvement in the approximation quality of the NP-hard problem of inference over the square-grid Ising model in a node-dependent nonzero 'magnetic' field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

360⁰ -View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium

The Sanibel Symposium 2014 was held February 16-21, 2014, at the King and Prince, St. Simons Island, GA. It was successful in bringing condensed-matter physicists and quantum chemists together productively to drive the emergence of those specialties. The Symposium had a significant role in preparing a whole generation of quantum theorists. The 54th Sanibel meeting looked to the future in two ways. We had 360⁰-View sessions to honor the exceptional contributions of Rodney Bartlett (70), Bill Butler (70), Yngve Öhrn (80), Fritz Schaefer (70), and Malcolm Stocks (70). The work of these five has greatly impacted several generations of quantum chemists and condensed matter physicists. The “360⁰” is the sum of their ages. More significantly, it symbolizes a panoramic view of critical developments and accomplishments in theoretical and computational chemistry and physics oriented toward the future. Thus, two of the eight 360⁰-View sessions focused specifically on younger scientists. The 360⁰-View program was the major component of the 2014 Sanibel meeting. Another four sessions included a sub-symposium on ab initio Simulations at Extreme Conditions, with focus on getting past the barriers of present-day Born-Oppenheimer molecular dynamics by advances in finite-temperature density functional theory, orbital-free DFT, and new all-numerical approaches.

360-view↗
DOE OSTI2022

hPIC2: A hardware-accelerated, hybrid particle-in-cell code for dynamic plasma-material interactions

The exascale era of high performance computing promises to bring the field of computational plasma physics ever closer to the goal of accurate multiscale modeling. Such computers will rely on hardware acceleration to offload work to dedicated components, notably general-purpose graphics processing units (GPUs). However, devices from different manufacturers require software to be written with different parallel programming models, greatly increasing the code maintenance burden of applications designed to perform on more than one such device. hPIC2 is a hybrid plasma simulation code developed with the Kokkos performance portability framework to target the architectures that will drive exascale computing for the foreseeable future. As a hybrid simulation code, hPIC2 investigates the simultaneous use of various plasma models on the same domain, at the same time. hPIC2 also optionally couples to RustBCA, which accurately models ion-material interactions using the binary collision approximation (BCA) method. In conclusion, hPIC2 therefore achieves scalable performance on a variety of computing architectures when simulating complex and diverse plasmas, particularly near plasma-material interfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗
DOE OSTI2015

OzDES multifibre spectroscopy for the Dark Energy Survey: first-year operation and results

We present results for the first three years of OzDES, a six-year program to obtain redshifts for objects in the Dark Energy Survey (DES) supernova fields using the 2dF fibre positioner and AAOmega spectrograph on the Anglo-Australian Telescope. OzDES is a multi-object spectroscopic survey targeting multiple types of targets at multiple epochs over a multi-year baseline, and is one of the first multi-object spectroscopic surveys to dynamically include transients into the target list soon after their discovery. At the end of three years, OzDES has spectroscopically confirmed almost 100 supernovae, and has measured redshifts for 17,000 objects, including the redshifts of 2,566 supernova hosts. We examine how our ability to measure redshifts for targets of various types depends on signal-to-noise, magnitude, and exposure time, finding that our redshift success rate increases significantly at a signal-to-noise of 2 to 3 per 1-A° ngstrom bin. We also find that the change in signal-to-noise with exposure time closely matches the Poisson limit for stacked exposures as long as 10 hours.We use these results to predict the redshift yield of the full OzDES survey, as well as the potential yields of future surveys on other facilities such as 4MOST, PFS, and MSE. This work marks the first OzDES data release, comprising 15,327 redshifts. OzDES is on target to obtain over 30,000 redshifts over the six-year duration of the survey, including a yield of approximately 5,700 supernova host-galaxy redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Integrated Smart Distribution RD&D Project Final Technical Report

Title XIII of the Energy Independence and Security Act of 2007 (EISA), tasked OE with accelerating the commercialization, deployment and integration of advanced digital systems that are needed to modernize the nation’s electricity delivery network for enhanced interoperability and cyber security. To support this mandated task, a goal of the SGR&D Program is to develop technology with the ability to dynamically optimize grid operations and resources and incorporate demand response and consumer participation. The majority of historical research and development in the domain of distribution management systems (DMS) had focused on classical, radial and passive networks with one-way power flow from transmission to distribution systems and thus to the end customer. With the focus on customers, a bottom-up approach required a completely new thinking in real-time operations, and automation, of smart distribution systems. Thus, the GE team embarked on a project with a plan of two distinct phases. Work during the first phase concentrated on research and development (R&D) for the first three years. The second phase, lasting approximately two years, accomplished the demonstration of the use cases developed during the first phase, with further sharing and dissemination of the research at industry events. The consolidated technical scope of the project can be summarized into the following six areas: Advanced distribution modeling capability to accurately simulate/model smart grid operations. Accurate representation of the distribution system in real- or near real-time (capture real-time topology). Interoperability with, and seamless communication between, other management systems and databases used by the utility Simulation of distribution systems based on real-time operational planning to analyze the benefits of smart grid assets. Integration of network, market, and renewable resource models for next generation DMS. Management and forecasting of DER (Distributed Generation, Storage, Demand Response).

14 SOLAR ENERGY↗
DOE OSTI2020

Implementation and Verification of Cable Bending Stiffness in MoorDyn: Preprint

Cable bending stiffness capabilities have been added to MoorDyn to enable modeling of dynamic power cables. The relatively large motions experienced by floating wind turbines and wave energy converters pose a challenge for power cables, whose internal components provide significant bending resistance and are sensitive to deformation. The behavior and associated design considerations of power cables in these highly dynamic applications make coupled analysis relevant for design. MoorDyn is a lumped-mass mooring dynamics model that is used for floating wind energy simulation (often coupled with OpenFAST) and floating wave energy converter simulation (often coupled with WEC-Sim). Its existing line elasticity formulation considers axial stiffness only. To properly capture the dynamics of power cables, a cable bending stiffness model has been added that approximates cable curvature based on the difference in tangent vectors of adjacent line elements. The resulting bending moment is realized by applying forces on adjacent nodes, leaving the underlying lumped-mass formulation unchanged. The bending stiffness implementation is verified in static conditions against analytical solutions and then in a dynamic power cable scenario in comparison with OrcaFlex. The dynamic scenario uses prescribed motions and includes wave loadings on the cable. Results indicate correct implementation of bending stiffness and show close agreement with OrcaFlex.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2021

ExaWind: Predictive Wind Energy Simulations

This presentation describes the ExaWind project and the team's progress in creating a suite of performance-portable codes designed for predictive simulations of wind farms on next-generation exascale-class supercomputers. Such simulations will require the resolution of scales spanning many orders of magnitude, from blade boundary layers to wind farm flow structures. In the U.S., the first exascale systems will be GPU accelerated, and different GPU manufacturers have been chosen for the different systems. At the heart of the ExaWind software is a hybrid-solver approach based on the codes Nalu-Wind and AMR-Wind, which are computational fluid dynamics solvers for the incompressible Navier-Stokes equations. Nalu-Wind is an unstructured-grid code used to resolve wind turbine geometry and blade boundary layers, whereas AMR-Wind is a structured-grid background solver for atmospheric turbulent flow and turbine wake propagation. The models are coupled with overset meshes and global linear systems are approximated through a loose-coupling algorithm. Results will include validation-quality high-fidelity simulations and strong/weak scaling results from the Summit supercomputer.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2023

Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator

Understanding the physics of lignin will help rationalize its function in plant cell walls as well as aiding practical applications such as deriving biofuels and bioproducts. Here, in this work, we present SPRIG (Simple Polydisperse Residue Input Generator), a program for generating atomic-detail models of random polydisperse lignin copolymer melts i.e., the state most commonly found in nature. Using these models, we use all-atom molecular dynamics (MD) simulations to investigate the conformational and dynamic properties of polydisperse melts representative of switchgrass (Panicum virgatum L.) lignin. Polydispersity, branching and monolignol sequence are found to not affect the calculated glass transition temperature, T g . The Flory–Huggins scaling parameter for the segmental radius of gyration is 0.42 ± 0.02, indicating that the chains exhibit statistics that lie between a globular chain and an ideal Gaussian chain. Below T g the atomic mean squared displacements are independent of molecular weight. In contrast, above T g , they decrease with increasing molecular weight. Therefore, a monodisperse lignin melt is a good approximation to this polydisperse lignin when only static properties are probed, whereas the molecular weight distribution needs to be considered while analyzing lignin dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Tool Support for Software Lookup Table Optimization

A number of scientific applications are performance-limited by expressions that repeatedly call costly elementary functions. Lookup table (LUT) optimization accelerates the evaluation of such functions by reusing previously computed results. LUT methods can speed up applications that tolerate an approximation of function results, thereby achieving a high level of fuzzy reuse. One problem with LUT optimization is the difficulty of controlling the tradeoff between performance and accuracy. The current practice of manual LUT optimization adds programming effort by requiring extensive experimentation to make this tradeoff, and such hand tuning can obfuscate algorithms. In this paper we describe a methodology and tool implementation to improve the application of software LUT optimization. Our Mesa tool implements source-to-source transformations for C or C++ code to automate the tedious and error-prone aspects of LUT generation such as domain profiling, error analysis, and code generation. We evaluate Mesa with five scientific applications. Our results show a performance improvement of 3.0× and 6.9× for two molecular biology algorithms, 1.4× for a molecular dynamics program, 2.1× to 2.8× for a neural network application, and 4.6× for a hydrology calculation. We find that Mesa enables LUT optimization with more control over accuracy and less effort than manual approaches.

Wilcox, Chris↗
DOE OSTI2012

Mixed Convection in the VHTR in the Event of a LOFA

The US Department of Energy, Office of Nuclear Energy (DOE-NE) is supporting the development of a very high temperature reactor (VHTR) concept as the primary focus of it next generation nuclear power plant (NGNP) program. The VHTR is cooled by forcing helium downwards through the core into the lower plenum and out the hot duct. In the event that the coolant circulators are lost, the driving pressure drop across the core will reduce to zero and there will be the opportunity for natural circulation to occur. During the time that the circulators are powering down, the heat transfer in the core from the graphite blocks to the helium coolant will transform from turbulent forced convection to mixed convection, where buoyancy effects become important, to free or natural convection, where buoyancy is dominant. Analysis of the nature of the forced, mixed and free convection is best done using computational fluid dynamic (CFD) software that can provide fine details of the flow and heat transfer. However, CFD analysis involves approximations in the results because of the finite nature of the spatial and temporal discretizations required, the inexact nature of the turbulence models that are used and the finite precision of the computers employed. Therefore, it is necessary to validate the CFD computations. Validation is accomplished by comparing results from specific CFD computations to experimental data that have been taken specifically for the purpose of validation and that are related to the physical phenomena in question. The present report examines the flow and heat transfer parameters (dimensionless numbers) that characterize the flow and reports ranges for their values based on specific CFD studies performed for the VHTR.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics

We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗