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DOE OSTI2024

Elucidating metal–organic framework structures using synchrotron serial crystallography

Metal organic frameworks (MOFs) are porous crystalline materials that display a wide variety of physical and chemical properties. Their single crystal structure determination is often challenging because in most cases micro- or nano-sized crystals spontaneously form upon MOF synthesis, which cannot be recrystallized. The production of larger single crystals for structure determination involves optimizing, and thus modifying, the conditions of synthesis, in which success cannot be guaranteed. Failure to produce crystals suitable for single-crystal X-ray diffraction leaves the 3D structure of the MOF compound unknown, and scientists must resort to more challenging structure solution methods based on X-ray powder or electron diffraction data. These laborious tasks can be avoided by using serial crystallography techniques which merge data collected on many micro-crystals. Here, we report the application of three synchrotron serial crystallography methods. We call these “mesh”, “grid” and “mesh&collect” scans. “Still” images (no rotation) are collected in the mesh scan approach, whereas small rotational wedges are collected in the grid scan method. The third protocol, mesh&collect, combines the acquisition of still images and rotational wedges. Using these means, we determine the ab initio structure of benchmark MOFs, MIL-100(Fe) and ZIF-8, that differ largely in unit cell size. These methods are expected to be widely applicable and facilitate structure determination of many MOF microcrystalline systems.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Assessment of the Subchannel Code CTF for Single- and Two-Phase Flows

As part of the Consortium for Advanced Simulation of Light Water Reactors, the subchannel code CTF is being used for single-phase and two-phase flow analysis under light water reactor operating conditions. Accurate determination of flow distribution, pressure drop, and void content is crucial for predicting margins to thermal crisis and ensuring more efficient plant performance. In preparation for the intended applications, CTF has been validated against data from experimental facilities comprising the General Electric (GE) 3 × 3 bundle, the boiling water reactor full-size fine-mesh bundle tests (BFBTs), the Risø tube, and the pressurized water reactor subchannel and bundle tests (PSBTs). Meanwhile, the licensed, well-recognized subchannel code VIPRE-01 was used to generate a baseline set of simulations for the targeted tests and solution parameters were compared to the CTF results.The flow split verification problem and single-phase GE 3 × 3 results are essentially in perfect agreement between the two codes. For the two-phase GE 3 × 3 cases, flow and quality discrepancies arise in the annular-mist flow regime, yet significant improvement is observed in CTF when void drift and two-phase turbulent mixing enhancement are considered. The BFBT pressure drop benchmark shows close agreement between predicted and measured results in general, although considerable overprediction by CTF is observed at relatively high void locations of the facility. This overestimation tendency is confirmed by the Risø cases. While overall statistics are satisfactory, both BFBT and PSBT bubbly-to-churn flow void contents are markedly overpredicted by CTF.The issues with two-phase closures such as turbulent mixing, interfacial and wall friction, and subcooled boiling heat transfer need to be addressed. As a result, preliminary sensitivity studies are presented herein, but more advanced models and code stability analysis require further investigation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

BiRD (BioReactorDesign) [SWR-24-35]

Numerical simulations can accelerate scale up and optimization of bioreactors. This project provides a toolbox to facilitate such numerical simulations in OpenFOAM. The tool box contains 1) mesh generations tools for several typical bio reactor types in OpenFOAM 2) Inverse modeling tools to calibrate models using available experimental data 3) post processing tools that accelerate and streamline the analysis of the numerical simulations.

Hassanaly, Malik↗

DOE OSTI2024

TEAMER: Numerical Modeling and Optimization of the iProTech Pitching Inertial Pump (PIP) Wave Energy Converter (WEC)

This project focused on developing an automated workflow to evaluate and optimize the iProTech Pitching Inertial Pump (PIP) wave energy converter (WEC) using open-source Python packages and the MATLAB/Simulink tool, WEC-Sim. The process involved parameterizing key design variables, running time-domain simulations, and performing sensitivity analyses to determine their impact on power output. The workflow, designed for the PIP device, is generalized and can be extended to optimize other WECs that can be simulated in WEC-Sim. This work establishes a foundation for future time-domain-based WEC design optimizations. Included in this submission are all figures from the final report and the model inputs required to generate them. This includes Python scripts with inputs that produce the meshes, boundary element method (BEM) models, hydrodynamic coefficients, and the WEC-Sim models used for time-domain analyses. Although data for every single run is not included to save space, all of it can be reproduced using the provided models. Detailed instructions for setting up the environment and running the codes are also included.

16 TIDAL AND WAVE POWER↗

DOE OSTI2016

Uniaxial Compression of Cellular Materials at a 10 -1 s -1 Strain Rate Simultaneously with Synchrotron X-ray Computed Tomographic Imaging

The topic is presented as a series of slides. Motivation for the work included the following: X-ray tomography is a fantastic technique for characterizing a material’s starting structure as well as for non-destructive, in situ experiments to investigate material response; 3D X-ray tomography is needed to fully characterize the morphology of cellular materials; and synchrotron micro-CT can capture 3D images without pausing experiment. Among the conclusions reached are these: High-rate radiographic and tomographic imaging (0.25 s 3D frame rate) using synchrotron CT can capture full 3D images of hyper-elastic materials at a 10 -2 strain rate; dynamic true in situ uniaxial loading can be accurately captured; the three stages of compression can be imaged: bending, buckling, and breaking; implementation of linear modeling is completed; meshes have been imported into LANL modeling codes--testing and validation is underway and direct comparison and validation between in situ data and modeled mechanical response is possible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Summer Proceedings 2019

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Portage: A Modular Data Remap Library for Multiphysics Applications on Advanced Architectures

Portage is a scalable and extensible remap library for numerical simulations. It supports state-of-the-art remap schemes for meshes and particles in 2D and 3D up to a second-order accuracy. Portage ensures critical properties such as local/global conservation and bounds preservation for mesh remap. It enables multi-material field remap through a dedicated plugin, and leverages the hybrid parallelism exposed by advanced architectures using multi-processing and multi-threading.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Shock capturing schemes for multidimensional flow

Progress made in the development of a genuinely multidimensional finite volume algorithm for problems in inviscid gas dynamics is presented. The approach entails: (1) the reconstruction of flowfield data using a planar wave pattern in which the strengths and orientations of the component waves are derived independently of the mesh geometry; and (2) the development of a flux formula which provides a numerical approximation to the flux at a finite volume cell face during the passage of waves which are in general oblique to the face. Several algorithms are outlined, and the most recent developments are included. The results of several numerical cases are also included.

Parpia, Ijaz H.↗

NASA NTRS1993

Potential markets for advanced satellite communications

This report identifies trends in the volume and type of traffic offered to the U.S. domestic communications infrastructure and extrapolates these trends through the year 2011. To describe how telecommunications service providers are adapting to the identified trends, this report assesses the status, plans, and capacity of the domestic communications infrastructure. Cable, satellite, and radio components of the infrastructure are examined separately. The report also assesses the following major applications making use of the infrastructure: (1) Broadband services, including Broadband Integrated Services Digital Network (BISDN), Switched Multimegabit Data Service (SMDS), and frame relay; (2) mobile services, including voice, location, and paging; (3) Very Small Aperture Terminals (VSAT), including mesh VSAT; and (4) Direct Broadcast Satellite (DBS) for audio and video. The report associates satellite implementation of specific applications with market segments appropriate to their features and capabilities. The volume and dollar value of these market segments are estimated. For the satellite applications able to address the needs of significant market segments, the report also examines the potential of each satellite-based application to capture business from alternative technologies.

Adamson, Steven↗

NASA NTRS1995

A Cartesian, cell-based approach for adaptively-refined solutions of the Euler and Navier-Stokes equations

A Cartesian, cell-based approach for adaptively-refined solutions of the Euler and Navier-Stokes equations in two dimensions is developed and tested. Grids about geometrically complicated bodies are generated automatically, by recursive subdivision of a single Cartesian cell encompassing the entire flow domain. Where the resulting cells intersect bodies, N-sided 'cut' cells are created using polygon-clipping algorithms. The grid is stored in a binary-tree data structure which provides a natural means of obtaining cell-to-cell connectivity and of carrying out solution-adaptive mesh refinement. The Euler and Navier-Stokes equations are solved on the resulting grids using a finite-volume formulation. The convective terms are upwinded: A gradient-limited, linear reconstruction of the primitive variables is performed, providing input states to an approximate Riemann solver for computing the fluxes between neighboring cells. The more robust of a series of viscous flux functions is used to provide the viscous fluxes at the cell interfaces. Adaptively-refined solutions of the Navier-Stokes equations using the Cartesian, cell-based approach are obtained and compared to theory, experiment and other accepted computational results for a series of low and moderate Reynolds number flows.

Coirier, William J.↗

NASA NTRS1996

Solution-Adaptive Cartesian Cell Approach for Viscous and Inviscid Flows

A Cartesian cell-based approach for adaptively refined solutions of the Euler and Navier-Stokes equations in two dimensions is presented. Grids about geometrically complicated bodies are generated automatically, by the recursive subdivision of a single Cartesian cell encompassing the entire flow domain. Where the resulting cells intersect bodies, polygonal cut cells are created using modified polygon-clipping algorithms. The grid is stored in a binary tree data structure that provides a natural means of obtaining cell-to-cell connectivity and of carrying out solution-adaptive mesh refinement. The Euler and Navier-Stokes equations are solved on the resulting grids using a finite volume formulation. The convective terms are upwinded: A linear reconstruction of the primitive variables is performed, providing input states to an approximate Riemann solver for computing the fluxes between neighboring cells. The results of a study comparing the accuracy and positivity of two classes of cell-centered, viscous gradient reconstruction procedures is briefly summarized. Adaptively refined solutions of the Navier-Stokes equations are shown using the more robust of these gradient reconstruction procedures, where the results computed by the Cartesian approach are compared to theory, experiment, and other accepted computational results for a series of low and moderate Reynolds number flows.

Coirier, William J.↗

NASA NTRS2002

Drag Prediction for the DLR-F4 Wing/Body using OVERFLOW and CFL3D on an Overset Mesh

This paper reviews the importance of numerical drag prediction in an aircraft design environment. A chronicle of collaborations between the authors and colleagues is discussed. This retrospective provides a road-map which illustrates some of the actions taken in the past seven years in pursuit of accurate drag prediction. The advances made possible through these collaborations have changed the manner in which business is conducted during the design of all-new aircraft. The subject of this study is the DLR-F4 wing/body transonic model. Specifically, the work conducted herein was in support of the 1st CFD Drag Prediction Workshop, which was held in conjunction with the 19th Applied Aerodynamics Conference in Anaheim, CA during June, 2001. Comprehensive sets of OVERFLOW simulations were independently performed by several users on a variety of computational platforms. CFL3D was used on a limited basis for additional comparison on the same overset mesh. Drag polars based on this database were constructed with a CFD-to-Test correction applied and compared with test data from three facilities. These comparisons show that the predicted drag polars fall inside the scatter band of the test data, at least for pre-buffet conditions. This places the corrected drag levels within 1% of the averaged experimental values. At the design point, the OVERFLOW and CFL3D drag predictions are within 1-2% of each other. In addition, drag-rise characteristics and a boundary of drag-divergence Mach number are presented.

Vassberg, John C.↗

NASA NTRS2013

Coupled CFD/CSD Computation of Airloads of an Active-Twist Rotor

An unsteady Reynolds averaged Navier-Stokes analysis loosely coupled with a comprehensive rotorcraft code for blade trim and aeroelastic effects is presented for a second-generation Active-Twist Rotor. Mesh and temporal sensitives of computed airloads are evaluated. In the final paper, computed airloads will be compared with wind tunnel data for the Active-Twist Rotor test that is currently underway.

Massey, Steven J.↗

NASA NTRS2016

An Enriched Shell Finite Element for Progressive Damage Simulation in Composite Laminates

A formulation is presented for an enriched shell nite element capable of progressive damage simulation in composite laminates. The element uses a discrete adaptive splitting approach for damage representation that allows for a straightforward model creation procedure based on an initially low delity mesh. The enriched element is veri ed for Mode I, Mode II, and mixed Mode I/II delamination simulation using numerical benchmark data. Experimental validation is performed using test data from a delamination-migration experiment. Good correlation was found between the enriched shell element model results and the numerical and experimental data sets. The work presented in this paper is meant to serve as a rst milestone in the enriched element's development with an ultimate goal of simulating three-dimensional progressive damage processes in multidirectional laminates.

McElroy, Mark W.↗

NASA NTRS2019

CFD Evaluation of Lean-Direct Injection Combustors for Commercial Supersonics Technology

An overview is given of an effort that focused on using CFD analysis to complement design and configuration definition of Lean-Direct Injection (LDI) combustion concepts for NASA's Commercial Supersonic Transport (CST) program. The National Combustion Code (OpenNCC) was used to perform non-reacting and two-phase reacting flow computations for second and third generation LDI configurations at CST cruise conditions. All computations were performed with a consistent approach of mesh-generation, spray modeling, ignition and kinetics modeling. Emissions (EINOx) characteristics were predicted for CST cruise conditions, and compared with emissions data from experimental measurements to evaluate the fidelity of the CFD modeling approach to predict emissions changes in response to changes in supersonic cycle conditions.

nitrogen oxides injectors↗

NASA NTRS2019

CFD Evaluation Of Lean-Direct Injection Combustors for Commercial Supersonics Technology

Ajmani, Kumud↗

NASA NTRSDate not supplied

Hail Storm Risk Assessment Using Space-Borne Remote Sensing Observations and Reanalyses

Much of the world is impacted by severe thunderstorms, but whether they become disasters depends upon resilience--our capacity to prepare, mitigate, respond, and recover. Hail is the costliest severe weather hazard for the insurance industry, generating ~70% of severe convective storm losses due to damage to assets such as homes, businesses, agriculture, and infrastructure. Most insurance companies do not reserve enough capital to cover catastrophes, so they acquire reinsurance. The reinsurance industry uses catastrophe models (CatModels) to statistically estimate risk to an insurer’s portfolio. Hail CatModels are developed with climatologies that define hailstorm frequency and severity. Hail-prone areas can be defined using hail reports from trained spotters, the media, and the general public. Extremely severe hail (2+ inch diameter) occurs nearly every day across the world. Weather radars can detect hail because hailstones strongly reflect microwave signals that they emit. However, hail climatologies are difficult to derive because hail covers small areas and there are neither hail reporting mechanisms (e.g. website or mobile app) nor radar networks in most places outside the US and Europe. This lack of ground truth on severe hail puts society and economies at risk. Hail is generated within storms by strong updrafts. These updrafts exhibit unique signatures in NASA and other agency satellite observations, offering new opportunities for hailstorm analysis. Geostationary (GEO) visible and infrared imagery has been collected for ~15-25 years across the world (region dependent) and methods have been developed at NASA Langley Research Center (LaRC) to detect hailstorm updrafts using GEO imagery. Climatological GEO updraft data has been used by Willis Towers Watson (WTW), a leader in catastrophe risk assessment for the insurance industry, and Karlsruhe Institute of Technology to develop CatModels over Europe and Australia. Hail can also be inferred with passive microwave imagery collected by low-Earth-orbiting sensors such as the GPM GMI, TRMM TMI, AMSR-E, AMSR-2, SSM/I, and SSMIS over the last 20+ years using methods developed at the Marshall Space Flight Center (MSFC). Hailstorms generate enhanced lightning flash rates that can be tracked using new GOES-R series GEO Lightning Mapping (GLM) imagery. Atmospheric reanalyses can be used to define favorable hailstorm environments for combination with the satellite-based storm detections. This presentation will describe a framework for developing continental to global hail climatologies and CatModels based on NASA satellite data and capabilities. This is a collaboration between LaRC and MSFC, WTW, and partners in Brazil, Argentina, and South Africa. This project seeks to mitigate hail disasters by aiding development of new satellite-based severe storm nowcasting tools by regional partners and developing climatologies to improve societal understanding of hail frequency. GEOO visible and infrared metrics of storm intensity, environmental conditions based on reanalyses, spotter hail reports and radar MESH observations are intercompared to quantify the detectability of hailstorms, and our ability to discriminate hailstorms from other severe storms. We are also maturing methods using land surface imaging satellite data (e.g. MODIS, Landsat, Sentinel 1 and 2) to identify hail damage to agriculture. Work with WTW will improve socioeconomic resilience through development of new CatModels. Southern Brazil, Uruguay, Paraguay, and Argentina feature some of the most intense thunderstorms on Earth. South America and South Africa are developing insurance markets of interest to WTW clients, and is similar to other regions routinely impacted by hail that do not have comprehensive hail reporting or radars to assess hailstorm frequency. Project datasets will be made available via online GIS-enabled tools developed at the LaRC Atmospheric Science Data Center (ASDC) which will visualize data and provide it in multiple formats for use in a wide range of open source and commercial tools.

Kristopher Michael Bedka↗

DOE OSTI2017

Machine and Application Aware Partitioning for Adaptive Mesh Refinement Applications. In: HPDC '17 Proceedings of the 26th International Symposium on High-Performance Parallel and Distributed Computing

Load balancing and partitioning are critical when it comes to parallel computations. Popular partitioning strategies based on space filling curves focus on equally dividing work. The partitions produced are independent of the architecture or the application. Given the ever-increasing relative cost of data movement and increasing heterogeneity of our architectures, it is no longer sufficient to only consider an equal partitioning of work. Minimizing communication costs are equally if not more important. Our hypothesis is that an unequal partitioning that minimizes communication costs significantly can scale and perform better than conventional equal-work partitioning schemes. This tradeoff is dependent on the architecture as well as the application. We validate our hypothesis in the context of a finite-element computation utilizing adaptive mesh-refinement. Our central contribution is a new partitioning scheme that minimizes the overall runtime of subsequent computations by performing architecture and application-aware non-uniform work assignment in order to decrease time to solution, primarily by minimizing data-movement. We evaluate our algorithm by comparing it against standard space-filling curve based partitioning algorithms and observing time-to-solution as well as energy-to-solution for solving Finite Element computations on adaptively refined meshes. We demonstrate excellent scalability of our new partition algorithm up to $262,144$ cores on ORNL's Titan and demonstrate that the proposed partitioning scheme reduces overall energy as well as time-to-solution for application codes by up to 22.0%.

Fernando, Milinda↗