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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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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.↗
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↗
NASA NTRS1996

Hierarchical and Parallelizable Direct Volume Rendering for Irregular and Multiple Grids

A general volume rendering technique is described that efficiently produces images of excellent quality from data defined over irregular grids having a wide variety of formats. Rendering is done in software, eliminating the need for special graphics hardware, as well as any artifacts associated with graphics hardware. Images of volumes with about one million cells can be produced in one to several minutes on a workstation with a 150 MHz processor. A significant advantage of this method for applications such as computational fluid dynamics is that it can process multiple intersecting grids. Such grids present problems for most current volume rendering techniques. Also, the wide range of cell sizes (by a factor of 10,000 or more), which is typical of such applications, does not present difficulties, as it does for many techniques. A spatial hierarchical organization makes it possible to access data from a restricted region efficiently. The tree has greater depth in regions of greater detail, determined by the number of cells in the region. It also makes it possible to render useful 'preview' images very quickly (about one second for one-million-cell grids) by displaying each region associated with a tree node as one cell. Previews show enough detail to navigate effectively in very large data sets. The algorithmic techniques include use of a kappa-d tree, with prefix-order partitioning of triangles, to reduce the number of primitives that must be processed for one rendering, coarse-grain parallelism for a shared-memory MIMD architecture, a new perspective transformation that achieves greater numerical accuracy, and a scanline algorithm with depth sorting and a new clipping technique.

Wilhelms, Jane↗
NASA NTRS2000

Performance Assessment of OVERFLOW on Distributed Computing Environment

The aerodynamic computer code, OVERFLOW, with a multi-zone overset grid feature, has been parallelized to enhance its performance on distributed and shared memory paradigms. Practical application benchmarks have been set to assess the efficiency of code's parallelism on high-performance architectures. The code's performance has also been experimented with in the context of the distributed computing paradigm on distant computer resources using the Information Power Grid (IPG) toolkit, Globus. Two parallel versions of the code, namely OVERFLOW-MPI and -MLP, have developed around the natural coarse grained parallelism inherent in a multi-zonal domain decomposition paradigm. The algorithm invokes a strategy that forms a number of groups, each consisting of a zone, a cluster of zones and/or a partition of a large zone. Each group can be thought of as a process with one or multithreads assigned to it and that all groups run in parallel. The -MPI version of the code uses explicit message-passing based on the standard MPI library for sending and receiving interzonal boundary data across processors. The -MLP version employs no message-passing paradigm; the boundary data is transferred through the shared memory. The -MPI code is suited for both distributed and shared memory architectures, while the -MLP code can only be used on shared memory platforms. The IPG applications are implemented by the -MPI code using the Globus toolkit. While a computational task is distributed across multiple computer resources, the parallelism can be explored on each resource alone. Performance studies are achieved with some practical aerodynamic problems with complex geometries, consisting of 2.5 up to 33 million grid points and a large number of zonal blocks. The computations were executed primarily on SGI Origin 2000 multiprocessors and on the Cray T3E. OVERFLOW's IPG applications are carried out on NASA homogeneous metacomputing machines located at three sites, Ames, Langley and Glenn. Plans for the future will exploit the distributed parallel computing capability on various homogeneous and heterogeneous resources and large scale benchmarks. Alternative IPG toolkits will be used along with sophisticated zonal grouping strategies to minimize the communication time across the computer resources.

Djomehri, M. Jahed↗
DOE OSTI2022

Modeling pre-Exascale AMR Parallel I/O Workloads via Proxy Applications

The present work investigates the modeling of preexascale input/output (I/O) workloads of Adaptive Mesh Refinement (AMR) simulations through a simple proxy application. We collect data from the AMReX Castro framework running on the Summit supercomputer for a wide range of scales and mesh partitions for the hydrodynamic Sedov case as a baseline to provide sufficient coverage to the formulated proxy model. The non-linear analysis data production rates are quantified as a function of a set of input parameters such as output frequency, grid size, number of levels, and the Courant-Friedrichs-Lewy (CFL) condition number for each rank, mesh level and simulation time step. Linear regression is then applied to formulate a simple analytical model which allows to translate AMReX inputs into MACSio proxy I/O application parameters, resulting in a simple “kernel” approximation for data production at each time step. Results show that MACSio can simulate actual AMReX nonlinear “static” I/O workloads to a certain degree of confidence on the Summit supercomputer using the present methodology. The goal is to provide an initial level of understanding of AMR I/O workloads via lightweight proxy applications models to facilitate autotune data management strategies in anticipation of exascale systems.

Godoy, William↗
NASA NTRS2021

Classifying planetary cloudiness with an updated set of MODIS Cloud Regimes

We present an updated Cloud Regime (CR) dataset based on Moderate resolution Imaging Spectroradiometer (MODIS) Collection 6.1 cloud products, specifically joint histograms that partition cloud fraction within distinct combinations of cloud top pressure and cloud optical thickness ranges. The paper focuses on an edition of the CR dataset derived from our own aggregation of MODIS pixel-level cloud retrievals on an equal area grid and pre-specified 3-hour UTC intervals that spatiotemporally match International Satellite Cloud Climatology Project (ISCCP) gridded cloud data. The other edition comes from the 1-degree daily aggregation provided by standard MODIS Level-3 data, as in previous versions of the MODIS CRs, for easier use with datasets mapped on equal angle grids. Both editions consist of 11 clusters whose centroids are nearly identical.We provide a physical interpretation of the new CRs and aspects of their climatology that have not been previously examined, such as seasonal and interannual variability of CR frequency of occurrence. We also examine the makeup and precipitation properties of the CRs assisted by independent datasets originating from active observations, and provide a first glimpse of how MODIS CRs relate to clouds as seen by ISCCP.

MODIS↗
DOE OSTI2016

A stable partitioned FSI algorithm for incompressible flow and deforming beams

An added-mass partitioned (AMP) algorithm is described for solving fluid–structure interaction (FSI) problems coupling incompressible flows with thin elastic structures undergoing finite deformations. The new AMP scheme is fully second-order accurate and stable, without sub-time-step iterations, even for very light structures when added-mass effects are strong. The fluid, governed by the incompressible Navier–Stokes equations, is solved in velocity-pressure form using a fractional-step method; large deformations are treated with a mixed Eulerian-Lagrangian approach on deforming composite grids. The motion of the thin structure is governed by a generalized Euler–Bernoulli beam model, and these equations are solved in a Lagrangian frame using two approaches, one based on finite differences and the other on finite elements. The key AMP interface condition is a generalized Robin (mixed) condition on the fluid pressure. This condition, which is derived at a continuous level, has no adjustable parameters and is applied at the discrete level to couple the partitioned domain solvers. Special treatment of the AMP condition is required to couple the finite-element beam solver with the finite-difference-based fluid solver, and two coupling approaches are described. A normal-mode stability analysis is performed for a linearized model problem involving a beam separating two fluid domains, and it is shown that the AMP scheme is stable independent of the ratio of the mass of the fluid to that of the structure. A traditional partitioned (TP) scheme using a Dirichlet–Neumann coupling for the same model problem is shown to be unconditionally unstable if the added mass of the fluid is too large. A series of benchmark problems of increasing complexity are considered to illustrate the behavior of the AMP algorithm, and to compare the behavior with that of the TP scheme. The results of all these benchmark problems verify the stability and accuracy of the AMP scheme. Results for one benchmark problem modeling blood flow in a deforming artery are also compared with corresponding results available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Three-Dimensional High-Lift Analysis Using a Parallel Unstructured Multigrid Solver

A directional implicit unstructured agglomeration multigrid solver is ported to shared and distributed memory massively parallel machines using the explicit domain-decomposition and message-passing approach. Because the algorithm operates on local implicit lines in the unstructured mesh, special care is required in partitioning the problem for parallel computing. A weighted partitioning strategy is described which avoids breaking the implicit lines across processor boundaries, while incurring minimal additional communication overhead. Good scalability is demonstrated on a 128 processor SGI Origin 2000 machine and on a 512 processor CRAY T3E machine for reasonably fine grids. The feasibility of performing large-scale unstructured grid calculations with the parallel multigrid algorithm is demonstrated by computing the flow over a partial-span flap wing high-lift geometry on a highly resolved grid of 13.5 million points in approximately 4 hours of wall clock time on the CRAY T3E.

Mavriplis, Dimitri J.↗
DOE OSTI2016

Seasonal responses of terrestrial ecosystem water‐use efficiency to climate change

Abstract Ecosystem water‐use efficiency ( EWUE ) is an indicator of carbon–water interactions and is defined as the ratio of carbon assimilation ( GPP ) to evapotranspiration ( ET ). Previous research suggests an increasing long‐term trend in annual EWUE over many regions and is largely attributed to the physiological effects of rising CO 2 . The seasonal trends in EWUE , however, have not yet been analyzed. In this study, we investigate seasonal EWUE trends and responses to various drivers during 1982–2008. The seasonal cycle for two variants of EWUE , water‐use efficiency ( WUE , GPP / ET ), and transpiration‐based WUE ( WUE t , the ratio of GPP and transpiration), is analyzed from 0.5° gridded fields from four process‐based models and satellite‐based products, as well as a network of 63 local flux tower observations. WUE derived from flux tower observations shows moderate seasonal variation for most latitude bands, which is in agreement with satellite‐based products. In contrast, the seasonal EWUE trends are not well captured by the same satellite‐based products. Trend analysis, based on process‐model factorial simulations separating effects of climate, CO 2 , and nitrogen deposition ( NDEP ), further suggests that the seasonal EWUE trends are mainly associated with seasonal trends of climate, whereas CO 2 and NDEP do not show obvious seasonal difference in EWUE trends. About 66% grid cells show positive annual WUE trends, mainly over mid‐ and high northern latitudes. In these regions, spring climate change has amplified the effect of CO 2 in increasing WUE by more than 0.005 gC m −2 mm −1 yr −1 for 41% pixels. Multiple regression analysis further shows that the increase in springtime WUE in the northern hemisphere is the result of GPP increasing faster than ET because of the higher temperature sensitivity of GPP relative to ET . The partitioning of annual EWUE to seasonal components provides new insight into the relative sensitivities of GPP and ET to climate, CO 2, and NDEP .

Huang, Mengtian↗
DOE OSTI2015

Quasi-Optimal Elimination Trees for 2D Grids with Singularities

We construct quasi-optimal elimination trees for 2D finite element meshes with singularities. These trees minimize the complexity of the solution of the discrete system. The computational cost estimates of the elimination process model the execution of the multifrontal algorithms in serial and in parallel shared-memory executions. Since the meshes considered are a subspace of all possible mesh partitions, we call these minimizers quasi-optimal. We minimize the cost functionals using dynamic programming. Finding these minimizers is more computationally expensive than solving the original algebraic system. Nevertheless, from the insights provided by the analysis of the dynamic programming minima, we propose a heuristic construction of the elimination trees that has cost O N e log ⁡ N e , where N e is the number of elements in the mesh. We show that this heuristic ordering has similar computational cost to the quasi-optimal elimination trees found with dynamic programming and outperforms state-of-the-art alternatives in our numerical experiments.

Paszyńska, A.↗
DOE OSTI2018

High performance Data Driven Agent-based Modeling Framework for Simulation of Commute Mode Choices in Metropolitan Area

Active transportation, human-powered transportation modes such as walking and bicycling, not only reduces the carbon footprint from the transportation sector but also promotes healthy living by offering opportunities for people to build physical activity into their daily routine. To encourage active transportation through urban planning and public campaigns, it is of significant importance to infer factors that substantially influence commuters in their transportation mode choice process. This necessitates a flexible and repeatable tool that can evaluate how a policy is perceived by individual commuters and convert their decisions into macro level understanding. This paper introduces one such effort that is specifically designed for studies of transportation mode choices in metropolitan areas. It provides results from a high-resolution data driven simulation based on high performance computing implementation of the agent-based model framework for home-to-work commute trips. The framework uses a graph-partition based technique that can leverage the interaction structure of agents within a geographic proximity and can boost the simulation execution time. Further, based on a flexible design, it can run ABM with different levels of computing resources-from multi core workstations to an HPC grid. The framework has been tested on the Titan Cray XK7 supercomputer of the Oak Ridge Leadership Computing Facility.

Park, Byung↗
NASA NTRS1992

Conceptual aspects of a statistical-dynamical approach to represent landscape subgrid-scale heterogeneities in atmospheric models

A parameterization of land surfaces based on a statistical-dynamical approach is presented. With this approach, the most important characteristics of the soil-plant-atmosphere system that affect the partition of energy (e.g., plant stomatal conductance, soil humidity, and surface roughness) are represented by a pdf rather than by a single 'representative' value. A primary simplified version of this parameterization is used to estimate the land-surface energy fluxes that are produced at the grid scale by various distributions of stomatal conductance under a broad range of environmental conditions. To demonstrate the approach's potential, results are compared with the same fluxes calculated with a big leaf model using the mean stomatal conductance that corresponds to the distributions. Large absolute and relative differences are obtained between the two schemes for many combinations of stomatal conductance pdfs and environmental conditions.

Avissar, Roni↗
DOE OSTI2014

Functional approach to exploring climatic and landscape controls of runoff generation: 1. Behavioral constraints on runoff volume

Abstract Inspired by the Dunne diagram, the climatic and landscape controls on the partitioning of annual runoff into its various components (Hortonian and Dunne overland flow and subsurface stormflow) are assessed quantitatively, from a purely theoretical perspective. A simple distributed hydrologic model has been built sufficient to simulate the effects of different combinations of climate, soil, and topography on the runoff generation processes. The model is driven by a sequence of simple hypothetical precipitation events, for a large combination of climate and landscape properties, and hydrologic responses at the catchment scale are obtained through aggregation of grid‐scale responses. It is found, first, that the water balance responses, including relative contributions of different runoff generation mechanisms, could be related to a small set of dimensionless similarity parameters. These capture the competition between the wetting, drying, storage, and drainage functions underlying the catchment responses, and in this way, provide a quantitative approximation of the conceptual Dunne diagram. Second, only a subset of all hypothetical catchment/climate combinations is found to be “behavioral,” in terms of falling sufficiently close to the Budyko curve, describing mean annual runoff as a function of climate aridity. Furthermore, these behavioral combinations are mostly consistent with the qualitative picture presented in the Dunne diagram, indicating clearly the commonality between the Budyko curve and the Dunne diagram. These analyses also suggest clear interrelationships amongst the “behavioral” climate, soil, and topography parameter combinations, implying these catchment properties may be constrained to be codependent in order to satisfy the Budyko curve.

Li, Hong‐Yi↗