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NASA NTRS2002

Validation of Satellite Snow Cover Maps in North America and Norway

Satellite-derived snow maps from NASA's Earth Observing System Moderate Resolution Imaging Spectroradiometer (MODIS) have been produced since February of 2000. The global maps are available daily at 500-m resolution, and at a climate-modeling grid (CMG) resolution of 1/20 deg (approximately 5.6 km). We compared the 8-day composite CMG MODIS-derived global maps from November 1,2001, through March 21,2002, and daily CMG maps from February 26 - March 5,2002, with National Oceanic and Atmospheric Administration (NOAA) Interactive Multisensor Snow and Ice Mapping System (IMS) 25-km resolution maps for North America. For the Norwegian study area, national snow maps, based on synoptic measurements as well as visual interpretation of AVHRR images, published by the Det Norske Meteorologiske Institutt (Norwegian Meteorological Institute) (MI) maps, as well as Landsat ETM+ images were compared with the MODIS maps. The MODIS-derived maps agreed over most areas with the IMS or MI maps, however, there are important areas of disagreement between the maps, especially when the 8-day composite maps were used. It is concluded that MODIS daily CMG maps should be studied for validation purposes rather than the 8-day composite maps, despite the limitations imposed by cloud obscuration when using the daily maps.

Hall, Dorothy K.↗

DOE OSTI2021

Spatiotemporal mapping of mesoscopic liquid dynamics

The study of liquid dynamics at mesoscopic scales is still strewn with difficulty due to limitations in theory and experiment. Historically, significant attention has been given to the analysis of space-time correlation functions and their frequency-Fourier transforms at a few discrete wave numbers. The massive computing power afforded by modern high performance computing clusters and the advent of a wide-angle neutron spin-echo spectrometer, however, have unlocked a more intuitive and fruitful approach to this problem. Using molecular dynamics simulations, here we demonstrate the benefits of spatiotemporally mapping intermediate scattering functions on a dense grid of correlation times and wave numbers. Four model systems are investigated: a Lennard-Jones liquid, a coarse-grained bead-spring polymer, a molten sodium chloride, and a poly(ethylene oxide) melt. We show that the spatiotemporal mapping approach is particularly useful for elucidating the mesoscopic dynamics in these liquids, where several underlying mechanisms, such as molecular relaxations, hydrodynamic modes, and nonhydrodynamic excitations, are potentially at play. Therefore, compared to the traditional method, direct visualization of density space-time correlation functions on two-dimensional color maps permits appraisals of complicated dynamical behavior at mesoscales in a global manner. For example, the scaling relations between space and time for different types of molecular motions can be straightforwardly identified on these plots, without any model-dependent analysis. Additionally, we show how theoretical ideas regarding collective mesoscopic dynamics, such as the classical hydrodynamic theory, the convolution approximation, and a recently proposed phenomenological model, can be discussed in terms of the global features of spatiotemporal maps of intermediate scattering functions. The new perspective offered by the spatiotemporal mapping method should prove useful for the study of liquid dynamics in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Numerical Analysis of Detonability Assessment in a Natural Gas-Air Fueled Rotating Detonation Engine

Rotating Detonation Engines (RDE) offer an alternative combustion strategy to replace conventional constant pressure combustion with a process that could produce a pressure gain without the use of a mechanical compressor. Recent numerical and experimental publications that consider air as the oxidizer have primarily focused on the ability of these annular combustors to sustain a stable continuous detonation wave when fueled by hydrogen. However, for this to be a viable consideration for the land-based power generation it is necessary to explore the ability to detonate natural gas and air within the confines of the annular geometry of an RDE. Previous studies on confined detonations have expressed the importance of permitting detonation cells to fully form within the combustor in order to achieve stability. This poses a challenge for natural gas–air fueled processes as their detonation cell size can be quite large even at moderate pressures. Despite the practical importance, only a few studies are available on natural gas detonations for air-breathing RDE applications. Moreover, the extreme thermodynamic condition (high temperature inside the combustor) allows limited accessibility inside the combustor for detailed experimental instrumentations, providing mostly single-point data. Recent experimental studies at the National Energy Technology Laboratory (NETL) have reported detonation failure at higher methane concentration in an air-breathing RDE fueled by natural gas-hydrogen fuel blends. This encourages to perform a detailed numerical investigation on the wave characteristics of detonation in a natural gas-air fueled RDE to understand the various aspects of instability associated with the natural gas-air detonation.This study is a numerical consideration of a methane-air fueled RDE with varying operating conditions to ascertain the ability to achieve a stable, continuous detonation wave. The simulations have been performed in a 2D unwrapped RDE geometry using the open-source CFD library “OpenFOAM” employing an unsteady pressure-based compressible reactive flow solver with a <em>k</em>–<em>ε</em> turbulence model in a structured rectangular grid system. Both reduced and detailed chemical kinetic models have been used to assess the effect of the chemistry on the detonation wave characteristics and the underlying flow features. A systematic grid sensitivity study has been conducted with various grid sizes to quantify the weakly stable overdriven detonation on a coarse mesh and oscillating features at fine mesh resolutions.The main focus of the current study is to investigate the effects of operating injection pressure on detonation wave characteristics of an air-breathing Rotating Detonation Engine (RDE) fueled with natural gas-hydrogen fuel blends. Wave speeds, peak pressures and temperatures, and dominant frequencies have been computed from the time histories. The flow structures were then visualized using 2D contours of temperature and species concentration.

Saha, Pankaj↗

NASA NTRS1997

Annual Sea Level Variability Induced by Changes in Sea Ice Extent and Accumulation on Ice Sheets: An Assessment Based on Remotely Sensed Data

Changes of mean annual net accumulation at the surface on the grounded ice sheets of East Antarctica, West Antarctica, and Greenland in response to variations in sea ice extent are estimated using grid-point values 100 km apart. The data bases are assembled principally by bilinear interpolation of remotely sensed brightness temperature (Nimbus-5 ESMR, Nimbus-7 SMMR), surface temperature (Nimbus-7 THIR), and surface elevation (ERS-1 radar altimeter). These data, complemented by field data where remotely sensed data are not available, are used in multivariate analyses in which mean annual accumulation (derived from firn emissivity) is the dependent variable; the independent variables are latitude, surface elevation, mean annual surface temperature, and mean annual distance to open ocean (as a source of energy and moisture). The last is the shortest distance measured between a grid point and the mean annual position of the 10% sea ice concentration boundary, and is used as an index of changes in sea ice extent as well as of mean concentration. Stepwise correlation analyses indicate that variations in sea ice extent of +/-50 km would lead to changes in accumulation inversely of +/-4% on East Antarctica, +/- 10% on West Antarctica, and +4% on Greenland. These results are compared with those obtained in a previous study using visually interpolated values from contoured compilations of field data; they substantiate the findings for the Antarctic ice sheets (+/-4% on East Antarctica, +/-9% in West Antarctica), and suggest a reduction by one half of the probable change of accumulation on Greenland (from +/-8%). The results also suggest a reduction of the combined contribution to sea level variability to +/- 0.19 mm/a (from +/- 0.22 mm/a).

Zwally, H. J.↗

DOE OSTI2014

SU-E-T-362: Automatic Catheter Reconstruction of Flap Applicators in HDR Surface Brachytherapy

Purpose: Catheter reconstruction is crucial for the accurate delivery of radiation dose in HDR brachytherapy. The process becomes complicated and time-consuming for large superficial clinical targets with a complex topology. A novel method for the automatic catheter reconstruction of flap applicators is proposed in this study. Methods: We have developed a program package capable of image manipulation, using C++class libraries of The-Visualization-Toolkit(VTK) software system. The workflow for automatic catheter reconstruction is: a)an anchor point is placed in 3D or in the axial view of the first slice at the tip of the first, last and middle points for the curved surface; b)similar points are placed on the last slice of the image set; c)the surface detection algorithm automatically registers the points to the images and applies the surface reconstruction filter; d)then a structured grid surface is generated through the center of the treatment catheters placed at a distance of 5mm from the patient's skin. As a result, a mesh-style plane is generated with the reconstructed catheters placed 10mm apart. To demonstrate automatic catheter reconstruction, we used CT images of patients diagnosed with cutaneous T-cell-lymphoma and imaged with Freiburg-Flap-Applicators (Nucletron™-Elekta, Netherlands). The coordinates for each catheter were generated and compared to the control points selected during the manual reconstruction for 16catheters and 368control point Results: The variation of the catheter tip positions between the automatically and manually reconstructed catheters was 0.17mm(SD=0.23mm). The position difference between the manually selected catheter control points and the corresponding points obtained automatically was 0.17mm in the x-direction (SD=0.23mm), 0.13mm in the y-direction (SD=0.22mm), and 0.14mm in the z-direction (SD=0.24mm). Conclusion: This study shows the feasibility of the automatic catheter reconstruction of flap applicators with a high level of positioning accuracy. Implementation of this technique has potential to decrease the planning time and may improve overall quality in superficial brachytherapy.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1988

Numerical analysis of three-dimensional viscous internal flows

A 3-D Navier-Stokes code has been developed for analysis of turbomachinery blade rows and other internal flows. The Navier-Stokes equations are written in a Cartesian coordinate system rotating about the x-axis, and then mapped to a general body-fitted coordinate system. Streamwise viscous terms are neglected using the thin-layer assumption, and turbulence effects are modeled using the Baldwin-Lomax turbulence model. The equations are discretized using finite differences on stacked C-type grids and are solved using a multistage Runge-Kutta algorithm with a spatially-varying time step and implicit residual smoothing. Calculations have been made of a horseshoe vortex formed in front of a flat plate with a round leading edge standing in a turbulent endwall boundary layer. Comparisons are made with experimental data taken by Eckerle and Langston for a circular cylinder under similar conditions. Computer and measured results are compared in terms of endwall flow visualization pictures and total pressure loss contours and vector plots on the symmetry plane. Calculated details of the primary vortex show excellent agreement with the experimental data. The calculations also show a small secondary vortex not seen experimentally.

Chima, Rodrick V.↗

NASA NTRS1988

Numerical analysis of three-dimensional viscous internal flows

Chima, Rodrick V.↗

NASA NTRS1989

Numerical simulation of high-incidence flow over the F-18 fuselage forebody

As part of the NASA High Alpha Technology Program, fine-grid Navier-Stokes solutions have been obtained for flow over the fuselage forebody and wing leading-edge extension of the F/A-18 High Alpha Research Vehicle at large incidence. The resulting flows are complex and exhibit cross-flow separation from the sides of the forebody and from the leading-edge extension. A well-defined vortex pattern is observed in the leeward-side flow. Results obtained for laminar flow show good agreement with flow visualizations obtained in ground-based experiments. Further, turbulent flows computed at high-Reynolds-number flight-test conditions show good agreement with surface and off-surface visualizations obtained in flight.

Schiff, Lewis B.↗

NASA NTRS2010

Automatic Tip Vortex Core Profiling for Numerical Flow Simulations of Rotorcraft in Hover

An automated approach is presented that extracts visual and quantitative data from vortex cores produced by Navier-Stokes simulations of rotorcraft in hover mode. This approach extracts contiguous rotor tip vortex-core trajectories, cross-flow velocity profiles, and vortex-core diameter variation with wake age (azimuth angle). This automated approach is faster and more accurate than a conventional manual approach. Moreover, this new approach allows for an efficient way to quantitatively compare vortex-core profiles from different flow simulations, e.g., grid resolution studies, and validate computed results with experimental data

Kao, David L.↗

NASA NTRS2010

Data Access Services that Make Remote Sensing Data Easier to Use

This slide presentation reviews some of the processes that NASA uses to make the remote sensing data easy to use over the World Wide Web. This work involves much research into data formats, geolocation structures and quality indicators, often to be followed by coding a preprocessing program. Only then are the data usable within the analysis tool of choice. The Goddard Earth Sciences Data and Information Services Center is deploying a variety of data access services that are designed to dramatically shorten the time consumed in the data preparation step. On-the-fly conversion to the standard network Common Data Form (netCDF) format with Climate-Forecast (CF) conventions imposes a standard coordinate system framework that makes data instantly readable through several tools, such as the Integrated Data Viewer, Gridded Analysis and Display System, Panoply and Ferret. A similar benefit is achieved by serving data through the Open Source Project for a Network Data Access Protocol (OPeNDAP), which also provides subsetting. The Data Quality Screening Service goes a step further in filtering out data points based on quality control flags, based on science team recommendations or user-specified criteria. Further still is the Giovanni online analysis system which goes beyond handling formatting and quality to provide visualization and basic statistics of the data. This general approach of automating the preparation steps has the important added benefit of enabling use of the data by non-human users (i.e., computer programs), which often make sub-optimal use of the available data due to the need to hard-code data preparation on the client side.

Lynnes, Christopher↗

NASA NTRS2017

Interactive Visualization of High-Dimensional Petascale Ocean Data

We describe an application for interactive visualization of 5 petabytes of time-varying multivariate data from a high-resolution global ocean circulation model. The input data are 10311 hourly (ocean time) time steps of various 2D and 3D fields from a 22-billion point 1/48- degree “lat-lon cap” configuration of the MIT General Circulation Model (MITgcm). We map the global horizontal model domain onto our 128-screen (8x16) tiled display wall to produce a canonical tiling with approximately one MITgcm grid point per display pixel, and using this tiling we encode the entire time series for multiple native and computed scalar quantities at a collection of ocean depths. We reduce disk bandwidth requirements by converting the model’s floating point data to 16-bit fixed point values, and compressing those values with a lossless video encoder, which together allow synchronized playback at 24 time steps per second across all 128 displays. The application allows dynamic assignment of any two encoded tiles to any display, and has multiple interfaces for quickly specifying various orderly arrangements of tiles. All subsequent rendering is done on the fly, with run time control of colormaps, transfer functions, histogram equalization, and labeling. The two data streams on each screen can be rendered independently and combined in various ways, including blending, differencing, horizontal/ vertical wipes, and checkerboarding. The two data streams on any screen can optionally be displayed as a scatterplot in their joint attribute space. All scatterplots and map-view plots from the same x/y location and depth are linked so they all show the current brushable selection. Ocean scientists have used the system, and have found previously unidentified features in the data.

Interactive↗

DOE OSTI2023

PR100 One-Year Progress Update: Preliminary Modeling Results and High-Resolution Solar and Wind Data Sets

The Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100) is a 2-year study by the U.S. Department of Energy's (DOE's) Grid Deployment Office and six national laboratories to comprehensively analyze stakeholder-driven pathways to Puerto Rico's clean energy future. In Year 1 of the study, the PR100 team rigorously modeled and analyzed scenarios that meet Puerto Rico's renewable energy targets and achieve short-term recovery goals and long-term energy resilience. This presentation will be showcased in the form of a public webinar, which summarizes PR100 progress in Year 1, provides considerations that can inform potential funding and implementation decisions by key federal and local agencies and stakeholders. The presentation follows the publication in July 2022 of a PR100 Six-Month Progress Update (in English and Spanish), as well as public webinars in February 2022 to kick off the study and in July 2022 to present the 6-month update. A final written report and web-based visuals will be published in late 2023. All publications and public events associated with the study will be available in Spanish and English. This report is also available in Spanish: https://www.nrel.gov/docs/fy23osti/85201.pdf.

100%↗

DOE OSTI2014

SU-C-17A-01: MRI-Based Radiotherapy Treatment Planning In Pelvis

Purpose: To support radiotherapy dose calculation, synthetic CT (MRCT) image volumes need to represent the electron density of tissues with sufficient accuracy. This study compares CT and MRCT for pelvic radiotherapy. Methods: CT and multi-contrast MRI acquired using T1- based Dixon, T2 TSE, and PETRA sequences were acquired on an IRBapproved protocol patient. A previously published method was used to create a MRCT image volume by applying fuzzy classification on T1- weighted and calculated water image volumes (air and fluid voxels were excluded using thresholds applied to PETRA and T2-weighted images). The correlation of pelvic bone intensity between CT and MRCT was investigated. Two treatment plans, based on CT and MRCT, were performed to mimic treatment for: (a) pelvic bone metastasis with a 16MV parallel beam arrangement, and (b) gynecological cancer with 6MV volumetric modulated arc therapy (VMAT) using two full arcs. The CT-calculated fluence maps were used to recalculate doses using the MRCT-derived density grid. The dose-volume histograms and dose distributions were compared. Results: Bone intensities in the MRCT volume correlated linearly with CT intensities up to 800 HU (containing 96% of the bone volume), and then decreased with CT intensity increase (4% volume). There was no significant difference in dose distributions between CT- and MRCTbased plans, except for the rectum and bladder, for which the V45 differed by 15% and 9%, respectively. These differences may be attributed to normal and visualized organ movement and volume variations between CT and MR scans. Conclusion: While MRCT had lower bone intensity in highly-dense bone, this did not cause significant dose deviations from CT due to its small percentage of volume. These results indicate that treatment planning using MRCT could generate comparable dose distributions to that using CT, and further demonstrate the feasibility of using MRI-alone to support Radiation Oncology workflow. NIH R01EB016079.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2003

Automated CFD Database Generation for a 2nd Generation Glide-Back-Booster

A new software tool, AeroDB, is used to compute thousands of Euler and Navier-Stokes solutions for a 2nd generation glide-back booster in one week. The solution process exploits a common job-submission grid environment using 13 computers located at 4 different geographical sites. Process automation and web-based access to the database greatly reduces the user workload, removing much of the tedium and tendency for user input errors. The database consists of forces, moments, and solution files obtained by varying the Mach number, angle of attack, and sideslip angle. The forces and moments compare well with experimental data. Stability derivatives are also computed using a monotone cubic spline procedure. Flow visualization and three-dimensional surface plots are used to interpret and characterize the nature of computed flow fields.

Chaderjian, Neal M.↗

DOE OSTI2021

Efficient exascale discretizations: High-order finite element methods

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

PR100 One-Year Progress Summary Report: Preliminary Modeling Results and High-Resolution Solar and Wind Data Sets

The Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100) is a 2-year study by the U.S. Department of Energy's (DOE's) Grid Deployment Office and six national laboratories to comprehensively analyze stakeholder-driven pathways to Puerto Rico's clean energy future. In Year 1 of the study, the PR100 team rigorously modeled and analyzed scenarios that meet Puerto Rico's renewable energy targets and achieve short-term recovery goals and long-term energy resilience. This report, which summarizes PR100 progress in Year 1, provides considerations that can inform potential funding and implementation decisions by key federal and local agencies and stakeholders. The summary report follows the publication in July 2022 of a PR100 Six-Month Progress Update (in English and Spanish), as well as public webinars in February 2022 to kick off the study and in July 2022 to present the 6-month update. A final written report and web-based visuals will be published in late 2023. All publications and public events associated with the study will be available in Spanish and English. This report is also available in Spanish https://www.nrel.gov/docs/fy23osti/85144.pdf.

100%↗

DOE OSTI2013

Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging

A comparison of X-ray diffraction and radiographic techniques for the location and characterization of protein crystals is demonstrated on membrane protein crystals mounted within lipid cubic phase material. The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗