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At least 1,297 records · Page 72

AXEAP (ARGONNE X-RAY EMISSION PACKAGE)

Argonne X-ray Emission Package (AXEAP), a singular purpose software package for processing X-ray emission (XES) images collected with a 2-dimensional position sensitive pixel array detector, has been developed. AXEAP can rapidly convert XES image files into a spectral form by applying parallel computation and unsupervised machine learning to compute vast amount of image data. Special focus has been placed on designing user-friendly-interface for processing multiple edges, non-resonant and resonant x-ray emission image analysis, in order to make data processing quick and easy. AXEAP is free software and is written in MATLAB, armed with powerful libraries and toolboxes. The software runs on all common operating systems such as Linux, Window, and Mac.

SUN, CHENGJUN↗

Contactless Position Measurement System for Remote Alignment of Highly Reflective Objects

The Contactless Position Measurement System (CPMS) permits automatic alignment of highly-reflecting components that cannot or should not be touched by human hands, such as those used in SRF cavities. CPMS also has application during maintenance of fusion reactors, when the components in the reactor are radioactive. The length of time for which humans can handle the components in order to carry out maintenance or repairs is limited. We would like to measure the relative positions of such objects so we can bring them into alignment with motorized stages, thus eliminating the need for human contact. The CPMS is a computer vision system that measures the location of highly reflective components to within a fraction of a millimeter by finding the edges of silhouette images. This is done by placing a uniform, infrared backlight behind the components, and viewing each component with two low-aberration, infrared cameras. Each of these stereoscopic cameras are located within a coordinate system we set up with reference platforms, light sources, and survey cameras distributed around the perimeter of the string assembly room, or fusion reactor. We obtain stereoscopic silhouette images of each component, and we use these to determine the position of the component within our string assembly coordinate system. The CPMS combines the silhouette images with knowledge of the dimensions of the objects to obtain the relative positions of components in its field of view. These position measurements then allow us to mechanically maneuver the components into contact. Once we know where they are, we can move the components to where they are supposed to be with motorized stages or other mechanical means, check they are in the right place, and bolt them together. In Phase I, we built a prototype infrared backlights and cameras, tested it, wrote an analysis program to fit the images. At a range of 50 cm, we are able to measure the relative positions of two stainless steel flanges with an accuracy of 150 μm rms. The next steps are to test the analysis program with motorized stages, build a full-size prototype, and implement it in an cleanroom with SRF cavity assembly. This can be done in a cost effective way given the materials with which the system is designed. As Open Source Instruments achieved more in Phase I than anticipated, despite not receiving a Phase II SBIR grant, we hope to move forward with product development and sales with a testing partner.

43 PARTICLE ACCELERATORS↗

The impact of G-quadruplex dynamics on inter-tetrad electronic couplings: a hybrid computational study

The G-quadruplex is a fascinating nucleic acid motif with implications in biology, medicine, and nanotechnologies. G-quadruplexes can form in the telomeres at the edges of chromosomes and in other guanine-rich regions of the genome. They can also be engineered for exploitation as biological materials for nanodevices. Their higher stiffness and higher charge transfer rates make them better candidates in nanodevices than duplex DNA. For the development of molecular nanowires, it is important to optimize electron transport along the wire axis. One powerful basis to do so is by manipulating the structure, based on known effects that structural changes have on electron transport. Here, for this work, we investigate such effects, by a combination of classical simulations of the structure and dynamics and quantum calculations of electronic couplings. We find that this structure–function relationship is complex. A single helix shape parameter alone does not embody such complexity, but rather a combination of distances and angles between stacked bases influences charge transfer efficiency. By analyzing linear combinations of shape descriptors for different topologies, we identify the structural features that most affect charge transfer efficiency. We discuss the transferability of the proposed model and the limiting effects of inherent flexibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Steady and unsteady transonic flow

An investigation of the transonic flow over a circular arc airfoil was conducted to obtain basic information for turbulence modeling of shock-induced separated flows and to verify numerical computer codes which are being developed to simulate such flows. The investigation included the employment of a laser velocimeter to obtain data concerning the mean velocity, the shear stress, and the turbulent kinetic energy profiles in the flowfield downstream of the airfoil midchord where the flow features are more complex. Depending on the free-stream Mach number, the flowfield developed was either steady with shock-wave-induced separation extending from the foot of the shock wave to beyond the trailing edge or unsteady with a periodic motion also undergoing shock-induced separation. The experimental data were compared with the results of numerical simulations in which a computer code was employed that solved the time-dependent Reynolds' averaged compressible Navier-Stokes equations.

Seegmiller, H. L.↗

An improved panel method for the solution of three-dimensional leading-edge vortex flows. Volume 1: Theory document

An improved panel method for the solution of three dimensional flow and wing and wing-body combinations with leading edge vortex separation is presented. The method employs a three dimensional inviscid flow model in which the configuration, the rolled-up vortex sheets, and the wake are represented by quadratic doublet distributions. The strength of the singularity distribution as well as shape and position of the vortex spirals are computed in an iterative fashion starting with an assumed initial sheet geometry. The method calculates forces and moments as well as detail surface pressure distributions. Improvements include the implementation of improved panel numerics for the purpose of elimination the highly nonlinear effects of ring vortices around double panel edges, and the development of a least squares procedure for damping vortex sheet geometry update instabilities. A complete description of the method is included. A variety of cases generated by the computer program implementing the method are presented which verify the mathematical assumptions of the method and which compare computed results with experimental data to verify the underlying physical assumptions made by the method.

Johnson, F. T.↗

Recognition of three dimensional obstacles by an edge detection scheme

The need for an obstacle detection system on the Mars roving vehicle was assumed, and a practical scheme was investigated and simulated. The principal sensing device on this vehicle was taken to be a laser range finder. Both existing and original algorithms, ending with thresholding operations, were used to obtain the outlines of obstacles from the raw data of this laser scan. A theoretical analysis was carried out to show how proper value of threshold may be chosen. Computer simulations considered various mid-range boulders, for which the scheme was quite successful. The extension to other types of obstacles, such as craters, was considered. The special problems of bottom edge detection and scanning procedure are discussed.

Reed, M. A.↗

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

X-ray absorption spectroscopy (XAS) [extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous catalysis community to probe the structure and properties of the active site(s) for a diverse range of catalytic materials. Furthermore, the interpretation of the raw experimental data to derive an atomistic picture of the catalyst requires modeling and analysis; the EXAFS data are compared to a model, and a goodness of fit parameter is used to judge the best fit. This EXAFS modeling can often be nontrivial and time-consuming; overcoming or improving these limitations remains a central challenge for the community. Considering these limitations, this Perspective highlights how recent developments in analysis software, increased availability of reliable computational models, and application of data science tools can be used to improve the speed, accuracy, and reliability of EXAFS interpretation. In particular, we emphasize the advantages of combining theory and EXAFS as a unified technique that should be treated as a standard (when applicable) to identify catalytic sites and not two separate complementary methods. Building on the recent trends in the computational catalysis community, we also present a community-driven approach to adopt FAIR Guiding Principles for the collection, analysis, dissemination, and storage of XAS data. Written with both the experimental and theory audience in mind, we provide a unified roadmap to foster collaborations between the two communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Implementation of a Hybrid Edge Node-Centroid Node Approach for the Generation of Reduced Thermal Models

Reduced thermal models are often required for delivery to organizations that manage observatory or launch models at the highest levels of assembly. However, the effort to generate reduced models, and verify against their detailed counterparts, is a challenge that has not yet been conclusively solved. Higher level organizations often place a limit on the number of nodes for delivered models with the assumption that smaller models generally result in less computation time. However, the burden of producing and verifying the accuracy of the reduced models is placed primarily on the lower-level organizations, which in turn consumes resources needed to produce these models. Limiting the total number of allowable nodes may also prevent users from taking full advantage of software capabilities that allow for faster generation of models, such as finite elements, which generally require more nodes than older centroid based models. A methodology using Thermal Desktop was described in 2010 which used: (1) finite elements and edge nodes for a conduction matrix, (2) centroid nodes for capacitance and radiative computations, and (3) the super network feature to produce a conduction matrix based only on the centroid nodes. At that time, the methodology was clear, but the implementation would have had to be done manually; however, with the inclusion of the OpenTD API, this methodology can now be implemented programmatically and for the first time, be a viable approach for the generation of reduced models. The approach was implemented and developed at the NASA Goddard Space Flight Center (GSFC) for the Capture, Containment, and Return System (CCRS) payload on the Earth Return Orbiter (ERO) as part of the Mars Sample Return (MSR) mission, resulting in the TCYEE tool. ERO features a spacecraft bus provided by Airbus through the European Space Agency (ESA) with node limitations on the delivered CCRS model provided by GSFC. TCYEE was used to generate the reduced model for this delivery and the predictions compared favorably to the detailed model currently in use for the thermal performance evaluation. Furthermore, TCYEE is being explored for potential use on the Roman Space Telescope (RST) for the generation of reduced models for delivery to the launch provider, which also has node limit requirements on the RST observatory model for use in launch simulation analyses. This paper describes the methodology, its implementation, and compares the performance of reduced models generated by TCYEE to their detailed counterparts.

Thermal desktop↗

Implementation of a Hybrid Edge Node-Centroid Node Approach for the Generation of Reduced Thermal Models

Reduced thermal models are often required for delivery to organizations that manage observatory or launch models at the highest levels of assembly. However, the effort to generate reduced models, and verify against their detailed counterparts, is a challenge that has not yet been conclusively solved. Higher level organizations often place a limit on the number of nodes for delivered models with the assumption that smaller models generally result in less computation time. However, the burden of producing and verifying the accuracy of the reduced models is placed primarily on the lower-level organizations, which in turn consumes resources needed to produce these models. Limiting the total number of allowable nodes may also prevent users from taking full advantage of software capabilities that allow for faster generation of models, such as finite elements, which generally require more nodes than older centroid based models. A methodology using Thermal Desktop was described in 2010 which used: (1) finite elements and edge nodes for a conduction matrix, (2) centroid nodes for capacitance and radiative computations, and (3) the super network feature to produce a conduction matrix based only on the centroid nodes. At that time, the methodology was clear, but the implementation would have had to be done manually; however, with the inclusion of the OpenTD Application Programming Interface, this methodology can now be implemented programmatically and for the first time, be a viable approach for the generation of reduced models. The approach was implemented and developed at the NASA Goddard Space Flight Center (GSFC) for the Capture, Containment, and Return System (CCRS) payload on the Earth Return Orbiter (ERO) as part of the Mars Sample Return mission, resulting in the TCYEE tool. ERO features a spacecraft bus provided by Airbus through the European Space Agency with node limitations on the delivered CCRS model provided by GSFC. TCYEE was used to generate the reduced model for this delivery and the predictions compared favorably to the detailed model currently in use for the thermal performance evaluation. Furthermore, TCYEE is being explored for potential use on the Roman Space Telescope (RST) for the generation of reduced models for delivery to the launch provider, which also has node limit requirements on the RST observatory model for use in launch simulation analyses. This paper describes the methodology, its implementation, and compares the performance of reduced models generated by TCYEE to their detailed counterparts.

Thermal Desktop↗

Numerical computation of three-dimensional blunt body flow fields with an impinging shock

A time-marching finite-difference method was used to solve the compressible Navier-Stokes equations for the three-dimensional wing-leading-edge shock impingement problem. The bow shock was treated as a discontinuity across which the exact shock jump conditions were applied. All interior shock layer detail such as shear layers, shock waves, jets, and the wall boundary layer were automatically captured in the solution. The impinging shock was introduced by discontinuously changing the freestream conditions across the intersection line at the bow shock. A special storage-saving procedure for sweeping through the finite-difference mesh was developed which reduces the required amount of computer storage by at least a factor of two without sacrificing the execution time. Numerical results are presented for infinite cylinder blunt body cases as well as the three-dimensional shock impingement case. The numerical results are compared with existing experimental and theoretical results.

Holst, T. L.↗

A Machine Learning Framework to Predict Images of Edge-on Protoplanetary Disks

The physical structure and properties of protoplanetary disks are typically derived from spatially resolved disk images. Edge-on disks in particular provide an important view point on the vertical structure and degree of settling of disks. Such analyses rely on radiative transfer (RT) calculations that are generally computationally intensive due to the high optical depth of disks. Here we present a machine learning framework that has the potential to dramatically speed up the forward modeling process by approximating the results of RT calculations. This framework, trained on an initial set of RT calculations, utilizes an autoencoder neural network to enable the generation of synthetic scattered light images of edge-on disks directly from a set of physical parameters. We demonstrate that this framework generates synthetic images 2–3 orders of magnitude faster than using RT calculations. These machine learning-generated images appear to approximate the RT images well, in particular preserving their size and shape. We also find a strong correlation between the latent space representations of the generated disk images and several of their associated physical parameters. Finally, we discuss potential changes to the framework, such as methods to further improve the image quality, extending the framework to multiple wavelengths, and inverting the process to infer physical parameters from observed images. Overall, these new tools have the potential to enable a more efficient and uniform analysis of edge-on disk properties and the initial conditions of planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Experimental Study on the Effect of Localized Blockages on the Friction Factor of a 61-Pin Wire-Wrapped Bundle

Abstract The thermal-hydraulic behavior of the flow in rod bundles has motivated numerous experimental and computational investigations. Previous studies have identified potential for accumulation of debris within the small subchannels of typical wire-wrapped assemblies with subsequent total or partial blockage of subchannel coolant flow. A test campaign was conducted to study the effects of localized blockages on the bundle averaged friction factor of a tightly packed wire-wrapped rod bundle. Blockages were installed within the bundle, and fluid pressure drop was measured across one wire pitch for a Reynolds number range of 500–17,200. The Darcy–Weisbach friction factor of the perturbed rod bundle geometry was compared with that of the unblocked bundle, as well as with the predictions of a well-established friction factor correlation. Differing effects based on blockage size and location for various flow regimes were studied. A number of conclusions can be made about the effects of the blockages on the friction factor, such as an increasing effect of the blockage on friction factor with an increase in Reynolds number, a change in flow behavior in the turbulent transition flow regime near Reynolds number 3000, differences in effect on friction factor for different types of subchannel blockage, and a nonlinear trend in friction factor variation with flow area impeded for edge subchannels. To this end, all data and quantified uncertainty produced in this study are made available for comparison and validation of advanced computational tools.

Engineering↗

User's Manual for FEMOM3DR

FEMoM3DR is a computer code written in FORTRAN 77 to compute radiation characteristics of antennas on 3D body using combined Finite Element Method (FEM)/Method of Moments (MoM) technique. The code is written to handle different feeding structures like coaxial line, rectangular waveguide, and circular waveguide. This code uses the tetrahedral elements, with vector edge basis functions for FEM and triangular elements with roof-top basis functions for MoM. By virtue of FEM, this code can handle any arbitrary shaped three dimensional bodies with inhomogeneous lossy materials; and due to MoM the computational domain can be terminated in any arbitrary shape. The User's Manual is written to make the user acquainted with the operation of the code. The user is assumed to be familiar with the FORTRAN 77 language and the operating environment of the computers on which the code is intended to run.

Reddy, C. J.↗

High-performance computing leadership to enable advances in artificial intelligence and a thriving compute ecosystem

The past three decades have witnessed the widespread adoption of high-performance computing (HPC) as an essential tool in the advancement of science. From accelerating critical research in the wake of a global pandemic to climate modelling and national security, HPC has become integral to the most cutting-edge scientific research around the world and across application domains. The global competition to debut the next fastest supercomputer keeps pushing the field forward. Meanwhile, increasing capabilities are bringing hallmarks of science fiction, such as artificial intelligence (AI), into daily life. However, the tremendous power of new computing systems comes with an increased concern about equitable access to these resources and their impact on supporting a thriving workforce.

Tourassi, Georgia↗

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Computation of vortex-dominated flow for a delta wing undergoing pitching oscillation

The conservative, unsteady Euler equations for the flow relative to a moving frame of reference are used to solve for the three-dimensional steady and unsteady flows around a sharp-edged delta wing. The resulting equations are solved by using an implicit, approximately factored, finite-volume scheme. Implicit second-order and explicit second- and fourth-order dissipations are added to the scheme. The boundary conditions are explicitly satisfied. The grid is generated by locally using a modified Joukowski transformation in crossflow planes at the grid-chord stations. The computational applications cover a steady flow around a delta wing, whose results serve as the initial conditions for the unsteady flow around a pitching delta wing at a large mean angle of attack. The steady results are compared with the experimental data, and the unsteady results are compared with results of a flux-difference splitting scheme.

Kandil, Osama A.↗

Tetrahedral and Hexahedral Mesh Adaptation for CFD Problems

This paper presents two unstructured mesh adaptation schemes for problems in computational fluid dynamics. The procedures allow localized grid refinement and coarsening to efficiently capture aerodynamic flow features of interest. The first procedure is for purely tetrahedral grids; unfortunately, repeated anisotropic adaptation may significantly deteriorate the quality of the mesh. Hexahedral elements, on the other hand, can be subdivided anisotropically without mesh quality problems. Furthermore, hexahedral meshes yield more accurate solutions than their tetrahedral counterparts for the same number of edges. Both the tetrahedral and hexahedral mesh adaptation procedures use edge-based data structures that facilitate efficient subdivision by allowing individual edges to be marked for refinement or coarsening. However, for hexahedral adaptation, pyramids, prisms, and tetrahedra are used as buffer elements between refined and unrefined regions to eliminate hanging vertices. Computational results indicate that the hexahedral adaptation procedure is a viable alternative to adaptive tetrahedral schemes.

Biswas, Rupak↗

Implementation of a Hybrid Edge Node-Centroid Node Approach for the Generation of Reduced Thermal Models

Reduced thermal models are often required for delivery to organizations that manage observatory or launch models at the highest levels of assembly. However, the effort to generate reduced models, and verify against their detailed counterparts, is a challenge that has not yet been conclusively solved. Higher level organizations often place a limit on the number of nodes for delivered models with the assumption that smaller models generally result in less computation time. However, the burden of producing and verifying the accuracy of the reduced models is placed primarily on the lower-level organizations, which in turn consumes resources needed to produce these models. Limiting the total number of allowable nodes may also prevent users from taking full advantage of software capabilities that allow for faster generation of models, such as finite elements, which generally require more nodes than older centroid based models. A methodology using Thermal Desktop was described in 2010 which used: (1) finite elements and edge nodes for a conduction matrix, (2) centroid nodes for capacitance and radiative computations, and (3) the super network feature to produce a conduction matrix based only on the centroid nodes. At that time, the methodology was clear, but the implementation would have had to be done manually; however, with the inclusion of the OpenTD API, this methodology can now be implemented programmatically and for the first time, be a viable approach for the generation of reduced models. The approach was implemented and developed at the NASA Goddard Space Flight Center (GSFC) for the Capture, Containment, and Return System (CCRS) payload on the Earth Return Orbiter (ERO) as part of the Mars Sample Return (MSR) mission, resulting in the TCYEE tool. ERO features a spacecraft bus provided by Airbus through the European Space Agency (ESA) with node limitations on the delivered CCRS model provided by GSFC. TCYEE was used to generate the reduced model for this delivery and the predictions compared favorably to the detailed model currently in use for the thermal performance evaluation. Furthermore, TCYEE is being explored for potential use on the Roman Space Telescope (RST) for the generation of reduced models for delivery to the launch provider, which also has node limit requirements on the RST observatory model for use in launch simulation analyses. This paper describes the methodology, its implementation, and compares the performance of reduced models generated by TCYEE to their detailed counterparts.

Hume L. Peabody↗