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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

WIND Toolkit Offshore Summary Dataset

This dataset contains summary statistics for offshore wind resources for the continental United States derived from the Wind Integration National Datatset (WIND) Toolkit. These data are available in two formats: GDB - Compressed geodatabases containing statistical summaries aligned with lease blocks (aliquots) stored in a GIS format. These data are partitioned into Pacific, Atlantic, and Gulf resource regions. HDF5 - Statistical summaries of all points in the offshore Pacific, Atlantic, and Gulf offshore regions. These data are located on the original WIND Toolkit grid and have not been reassigned or downsampled to lease blocks. These data were developed under contract by NREL for the Bureau of Oceanic Energy Management (BOEM).

17 WIND ENERGY↗
DOE OSTI2014

A block-tridiagonal solver with two-level parallelization for finite element-spectral codes

Two-level parallelization is introduced to solve a massive block-tridiagonal matrix system. One-level is used for distributing blocks whose size is as large as the number of block rows due to the spectral basis, and the other level is used for parallelizing in the block row dimension. The reason for the added parallelization dimension is to retard the saturation of the scaling due to communication overhead and inefficiencies in the single-level parallelization only distributing blocks. As a technique for parallelizing the tridiagonal matrix, the combined method of “Partitioned Thomas method” and “Cyclic Odd–Even Reduction” is implemented in an MPI-Fortran90 based finite element-spectral code (TORIC) that calculates the propagation of electromagnetic waves in a tokamak. The two-level parallel solver using thousands of processors shows more than 5 times improved computation speed with the optimized processor grid compared to the single-level parallel solver under the same conditions. Three-dimensional RF field reconstructions in a tokamak are reflected as examples of the physics simulations that have been enabled by this algorithmic advance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Mapping to Irregular Torus Topologies and Other Techniques for Petascale Biomolecular Simulation, In: SC '14: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

Currently deployed petascale supercomputers typically use toroidal network topologies in three or more dimensions. While these networks perform well for topology-agnostic codes on a few thousand nodes, leadership machines with 20,000 nodes require topology awareness to avoid network contention for communication-intensive codes. Topology adaptation is complicated by irregular node allocation shapes and holes due to dedicated input/output nodes or hardware failure. In the context of the popular molecular dynamics program NAMD, we present methods for mapping a periodic 3-D grid of fixed-size spatial decomposition domains to 3-D Cray Gemini and 5-D IBM Blue Gene/Q toroidal networks to enable hundred-million atom full machine simulations, and to similarly partition node allocations into compact domains for smaller simulations using multiple copy algorithms. Additional enabling techniques are discussed and performance is reported for NCSA Blue Waters, ORNL Titan, ANL Mira, TACC Stampede, and NERSC Edison.

Computer Science↗
DOE OSTI2020

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

In this work, we present an efficient implementation of polynomial filtering methods in PARSEC, a real-space pseudopotential based Kohn–Sham density functional theory solver. The implementation described here improves upon a Chebyshev-filtered subspace iteration algorithm used in the previous version of PARSEC. We present a hybrid polynomial filtering scheme that combines Chebyshev-filtered subspace iteration and a spectrum slicing method that partitions the spectrum into several spectral slices and uses bandpass-filtered subspace iteration to compute approximate eigenpairs within each interior slice simultaneously. We describe a procedure to partition a spectrum and construct polynomial filters. We also discuss a number of practical issues such as the use of appropriate data layouts for carrying out the computation on a two-dimensional process grid and how to achieve good load balance by allocating an appropriate number of process groups to each spectral slice. Numerical examples are presented to demonstrate the effectiveness of the hybrid polynomial filtering method as well as the superior parallel scalability of spectrum slicing in comparison to that of Chebyshev-filtered subspace iteration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Observed Scaling in Clouds and Precipitation and Scale Incognizance in Regional to Global Atmospheric Models

We use observations of robust scaling behavior in clouds and precipitation to derive constraints on how partitioning of precipitation should change with model resolution. Our analysis indicates that 90-99% of stratiform precipitation should occur in clouds that are resolvable by contemporary climate models (e.g., with 200 km or finer grid spacing). Furthermore, this resolved fraction of stratiform precipitation should increase sharply with resolution, such that effectively all stratiform precipitation should be resolvable above scales of ~50 km. We show that the Community Atmosphere Model (CAM) and the Weather Research and Forecasting (WRF) model also exhibit the robust cloud and precipitation scaling behavior that is present in observations, yet the resolved fraction of stratiform precipitation actually decreases with increasing model resolution. A suite of experiments with multiple dynamical cores provides strong evidence that this `scale-incognizant' behavior originates in one of the CAM4 parameterizations. An additional set of sensitivity experiments rules out both convection parameterizations, and by a process of elimination these results implicate the stratiform cloud and precipitation parameterization. Tests with the CAM5 physics package show improvements in the resolution-dependence of resolved cloud fraction and resolved stratiform precipitation fraction.

atmospheric↗
NASA NTRS2016

Assimilation of Gridded Terrestrial Water Storage Observations from GRACE into a Land Surface Model

Observations of terrestrial water storage (TWS) from the Gravity Recovery and Climate Experiment (GRACE) satellite mission have a coarse resolution in time (monthly) and space (roughly 150,000 km(sup 2) at midlatitudes) and vertically integrate all water storage components over land, including soil moisture and groundwater. Data assimilation can be used to horizontally downscale and vertically partition GRACE-TWS observations. This work proposes a variant of existing ensemble-based GRACE-TWS data assimilation schemes. The new algorithm differs in how the analysis increments are computed and applied. Existing schemes correlate the uncertainty in the modeled monthly TWS estimates with errors in the soil moisture profile state variables at a single instant in the month and then apply the increment either at the end of the month or gradually throughout the month. The proposed new scheme first computes increments for each day of the month and then applies the average of those increments at the beginning of the month. The new scheme therefore better reflects submonthly variations in TWS errors. The new and existing schemes are investigated here using gridded GRACE-TWS observations. The assimilation results are validated at the monthly time scale, using in situ measurements of groundwater depth and soil moisture across the U.S. The new assimilation scheme yields improved (although not in a statistically significant sense) skill metrics for groundwater compared to the open-loop (no assimilation) simulations and compared to the existing assimilation schemes. A smaller impact is seen for surface and root-zone soil moisture, which have a shorter memory and receive smaller increments from TWS assimilation than groundwater. These results motivate future efforts to combine GRACE-TWS observations with observations that are more sensitive to surface soil moisture, such as L-band brightness temperature observations from Soil Moisture Ocean Salinity (SMOS) or Soil Moisture Active Passive (SMAP). Finally, we demonstrate that the scaling parameters that are applied to the GRACE observations prior to assimilation should be consistent with the land surface model that is used within the assimilation system.

GRACE↗
DOE OSTI2024

Dependencies of Simulated Convective Cell and System Growth Biases on Atmospheric Instability and Model Resolution

Abstract This study evaluates convective cell properties and their relationships with convective and stratiform rainfall within a season‐long convection‐permitting weather research and forecasting simulation over central Argentina using radar, satellite, and radiosonde measurements from the RELAMPAGO‐CACTI field campaign. The simulation slightly underestimates radar‐estimated rainfall over the ∼3.5‐month evaluation period but underestimates stratiform rainfall by 46% and overestimates convective rainfall by 43%. As convective available potential energy (CAPE) increases, the convective rainfall overestimation decreases, but the stratiform rainfall underestimation increases such that the contribution of convective to total rainfall remains constantly high biased by ∼26%. Overestimated convective rainfall arises from the simulation generating 2.6 times more precipitating convective cells (14,299) than observed by radar (5,662) despite similar observed and simulated cell growth processes, with relatively wide cells contributing mostly to excessive convective rainfall. Relatively shallow cells, typically reaching heights of 4–7 km, contribute most to the cell number bias. This cell number bias increases as CAPE decreases, potentially because cells and their updrafts become narrower and more under‐resolved as CAPE decreases. The gross overproduction of precipitating shallow cells leads to overly efficient precipitation and inadequate detrainment of ice aloft, thereby diminishing the formation of robust stratiform rainfall regions. Decreasing model horizontal grid spacing from 3 to 1 or 0.333 km for low (<300 J kg −1 ) and high CAPE (>1,000 J kg −1 ) cases results in minimal change to cell number, depth, and convective‐to‐stratiform partitioning biases. This suggests that improving prediction of these convective properties depends on factors beyond solely increasing model resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantum Simulation of the First-Quantized Pauli-Fierz Hamiltonian

We provide an explicit recursive divide-and-conquer approach for simulating quantum dynamics and derive a discrete first-quantized nonrelativistic QED Hamiltonian based on the many-particle Pauli-Fierz Hamiltonian. We apply this recursive divide-and-conquer algorithm to this Hamiltonian and compare it to a concrete simulation algorithm that uses qubitization. Our divide-and-conquer algorithm, using lowest-order Trotterization, scales for fixed grid spacing as O ~ ( Λ N 2 η 2 t 2 / ϵ ) for grid size N , η particles, simulation time t , field cutoff Λ , and error ϵ . Our qubitization algorithm scales as O ~ ( N ( η + N ) ( η + Λ 2 ) t log ( 1 / ϵ ) ) . This shows that even a naive partitioning and low-order splitting formula can yield, through our divide-and-conquer formalism, superior scaling to qubitization for large Λ . We compare the relative costs of these two algorithms on systems that are relevant for applications such as the spontaneous emission of photons and the photoionization of electrons. We observe that for different parameter regimes, one method can be favored over the other. Finally, we give new algorithmic and circuit-level techniques for gate optimization, including a new way of implementing a group of multicontrolled- X gates that can be used for better analysis of circuit cost. Published by the American Physical Society 2024

Mukhopadhyay, Priyanka (ORCID:0000000164639100)↗
DOE OSTI2025

A cohesive zone treatment for the material point method involving problems of large deformation and damage

A new algorithm is described that permits the use of cohesive zones in the material point method for problems involving large deformation and fracture. In contrast to previous cohesive zone implementations, this method does not utilize massless surface-element particles. Instead, cohesive tractions are computed using the shape function mappings from a reference grid configuration in combination with explicitly defined particle surface normals and surface positions. These normals and relative surface positions are updated each time step according to particle deformation. The tractions are converted to cohesive forces using the nodal areas and mapped back to particles using the same reference shape function mappings. These forces are then remapped by conventional particle-to-grid interpolation as external forces using the current-configuration shape-function mappings. This allows highly compliant cohesive zones to function over jump displacements larger than a grid cell. Upon damage, these interfaces can revert to conventional multi-field contact surfaces. This approach is general and readily applies to two and three dimensions as well as being compatible with damage-field gradient partitioning offering exceptional computational flexibility. The framework for this method enables other capabilities, such as improved contact precision using explicitly defined surface normals and positions, and a method to mitigate spurious material damage at weak discontinuities between stiff brittle materials and soft or compliant materials.

Cohesive zone↗
DOE OSTI2018

Short-Term Global Horizontal Irradiance Forecasting Based on Sky Imaging and Pattern Recognition

Accurate short-term forecasting is crucial for solar integration in the power grid. In this paper, a classification forecasting framework based on pattern recognition is developed for 1-hour-ahead global horizontal irradiance (GHI) forecasting. Three sets of models in the forecasting framework are trained by the data partitioned from the preprocessing analysis. The first two sets of models forecast GHI for the first four daylight hours of each day. Then the GHI values in the remaining hours are forecasted by an optimal machine learning model determined based on a weather pattern classification model in the third model set. The weather pattern is determined by a support vector machine (SVM) classifier. The developed framework is validated by the GHI and sky imaging data from the National Renewable Energy Laboratory (NREL). Results show that the developed short-term forecasting framework outperforms the persistence benchmark by 16% in terms of the normalized mean absolute error and 25% in terms of the normalized root mean square error.

14 SOLAR ENERGY↗
NASA NTRSDate not supplied

Representing the Sub-Grid Heterogeneity of Surface Precipitation in A General Circulation Model

Precipitation variability on spatial scales smaller than a typical general circulation model (GCM) grid box is often neglected, with the grid-mean precipitation rate being applied uniformly to underlying surface tiles. This reduces the extrema seen by the surface, with corresponding reductions in surface runoff and altered land-atmosphere fluxes. Here we present a novel approach to stochastically distribute precipitation across sub-grid surface tiles within a GCM. Based on 4 km Stage IV precipitation data, the scheme parameterizes the dry area fraction as a function of grid mean precipitation rate, and defines the relative distribution of intensities across non-dry surface tiles. To incorporate memory and mimic the persistence of precipitating storms, the relative intensity assigned to each sub-grid tile is determined by an autoregressive process. Using single column experiments, the scheme is shown to reproduce observed precipitation statistics at the scale of model surface tiles. We also document impacts on surface hydrology and energy partitioning, with notable increases in precipitation runoff, surface temperature variance, and the Bowen ratio.

GCM↗
DOE OSTI2022

Intelligent System Partitioning for Agent-Based Security Constrained Optimal Power Flow

This project developed scalable, computationally efficient algorithms to solve realistic large-scale power system optimization problems as part of a larger series of competitions run by ARPA-E. These problems are important because the secure and reliable operation of the power grid, especially under increased uncertainty and variability, is growing increasingly challenging. The economic feasibility of the proposed methods developed by our team is quite low, considering it’s a purely software-based solution to operate power grids more efficiently. The technical effectiveness, as evidenced by our performance in the competition, balances heuristics and approximations to provide a tradeoff between speed and accuracy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Entropy–Preserving and Entropy–Stable Relaxation IMEX and Multirate Time–Stepping Methods

In this work, we propose entropy-preserving and entropy-stable partitioned Runge–Kutta (RK) methods. In particular, we extend the explicit relaxation Runge–Kutta methods to IMEX–RK methods and a class of explicit second-order multirate methods for stiff problems arising from scale-separable or grid-induced stiffness in a system. The proposed approaches not only mitigate system stiffness but also fully support entropy-preserving and entropy-stability properties at a discrete level. The key idea of the relaxation approach is to adjust the step completion with a relaxation parameter so that the time-adjusted solution satisfies the entropy condition at a discrete level. The relaxation parameter is computed by solving a scalar nonlinear equation at each timestep in general; however, as for a quadratic entropy function, we theoretically derive the explicit form of the relaxation parameter and numerically confirm that the relaxation parameter works the Burgers equation. Several numerical results for ordinary differential equations and the Burgers equation are presented to demonstrate the entropy-conserving/stable behavior of these methods. We also compare the relaxation approach and the incremental direction technique for the Burgers equation with and without a limiter in the presence of shocks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

An added-mass partition algorithm for fluid–structure interactions of compressible fluids and nonlinear solids

We describe an added-mass partitioned (AMP) algorithm for solving fluid–structure interaction (FSI) problems involving inviscid compressible fluids interacting with nonlinear solids that undergo large rotations and displacements. The computational approach is a mixed Eulerian–Lagrangian scheme that makes use of deforming composite grids (DCG) to treat large changes in the geometry in an accurate, flexible, and robust manner. The current work extends the AMP algorithm developed in Banks et al. [1] for linearly elasticity to the case of nonlinear solids. To ensure stability for the case of light solids, the new AMP algorithm embeds an approximate solution of a nonlinear fluid–solid Riemann (FSR) problem into the interface treatment. The solution to the FSR problem is derived and shown to be of a similar form to that derived for linear solids: the state on the interface being fundamentally an impedance-weighted average of the fluid and solid states. Numerical simulations demonstrate that the AMP algorithm is stable even for light solids when added-mass effects are large. The accuracy and stability of the AMP scheme is verified by comparison to an exact solution using the method of analytical solutions and to a semi-analytical solution that is obtained for a rotating solid disk immersed in a fluid. The scheme is applied to the simulation of a planar shock impacting a light elliptical-shaped solid, and comparisons are made between solutions of the FSI problem for a neo-Hookean solid, a linearly elastic solid, and a rigid solid. The ability of the approach to handle large deformations is demonstrated for a problem of a high-speed flow past a light, thin, and flexible solid beam.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag 4 –N 2 complexes as examples, here we show that the grid-based Kohn–Sham energy density can be computed at each time step using a procedure from Nakai and coworkers. Then the instantaneous energy of each molecular fragment (such as Ag 4 and N 2 ) can be obtained by partitioning the Kohn–Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for the energy flow between the Ag 4 cluster and a nearby N 2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Zonal multigrid solution of compressible flow problems on unstructured and adaptive meshes

The simultaneous use of adaptive meshing techniques with a multigrid strategy for solving the 2-D Euler equations in the context of unstructured meshes is studied. To obtain optimal efficiency, methods capable of computing locally improved solutions without recourse to global recalculations are pursued. A method for locally refining an existing unstructured mesh, without regenerating a new global mesh is employed, and the domain is automatically partitioned into refined and unrefined regions. Two multigrid strategies are developed. In the first, time-stepping is performed on a global fine mesh covering the entire domain, and convergence acceleration is achieved through the use of zonal coarse grid accelerator meshes, which lie under the adaptively refined regions of the global fine mesh. Both schemes are shown to produce similar convergence rates to each other, and also with respect to a previously developed global multigrid algorithm, which performs time-stepping throughout the entire domain, on each mesh level. However, the present schemes exhibit higher computational efficiency due to the smaller number of operations on each level.

Mavriplis, Dimitri J.↗
DOE OSTI2012

Distributing Power Grid State Estimation on HPC Clusters A System Architecture Prototype

The future power grid is expected to further expand with highly distributed energy sources and smart loads. The increased size and complexity lead to increased burden on existing computational resources in energy control centers. Thus the need to perform real-time assessment on such systems entails efficient means to distribute centralized functions such as state estimation in the power system. In this paper, we present our early prototype of a system architecture that connects distributed state estimators individually running parallel programs to solve non-linear estimation procedure. The prototype consists of a middleware and data processing toolkits that allows data exchange in the distributed state estimation. We build a test case based on the IEEE 118 bus system and partition the state estimation of the whole system model to available HPC clusters. The measurement from the testbed demonstrates the low overhead of our solution.

Distributed architecture↗
NASA NTRS1997

Out-of-Core Streamline Visualization on Large Unstructured Meshes

It's advantageous for computational scientists to have the capability to perform interactive visualization on their desktop workstations. For data on large unstructured meshes, this capability is not generally available. In particular, particle tracing on unstructured grids can result in a high percentage of non-contiguous memory accesses and therefore may perform very poorly with virtual memory paging schemes. The alternative of visualizing a lower resolution of the data degrades the original high-resolution calculations. This paper presents an out-of-core approach for interactive streamline construction on large unstructured tetrahedral meshes containing millions of elements. The out-of-core algorithm uses an octree to partition and restructure the raw data into subsets stored into disk files for fast data retrieval. A memory management policy tailored to the streamline calculations is used such that during the streamline construction only a very small amount of data are brought into the main memory on demand. By carefully scheduling computation and data fetching, the overhead of reading data from the disk is significantly reduced and good memory performance results. This out-of-core algorithm makes possible interactive streamline visualization of large unstructured-grid data sets on a single mid-range workstation with relatively low main-memory capacity: 5-20 megabytes. Our test results also show that this approach is much more efficient than relying on virtual memory and operating system's paging algorithms.

Ueng, Shyh-Kuang↗