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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8

UPDATES FROM THE INVOLUTE WORKING GROUP

The HFIR, RHF, and FRM II reactors represent a particular class of Research and Test Reactors that provide some of the most intense and continuous neutron fluxes for science, industry, and medical applications. These high-performance reactors have achieved compact cores by operating with Highly Enriched Uranium fuel (HEU, 235U/U ≥ 20 wt. %) and utilizing fuel plates curved as an involute. Due to the proliferation risks, the international community aims to reduce or eliminate, when possible, the use of HEU fuel in civilian facilities by converting them to a Low-Enriched Uranium fuel (LEU, 235U/U < 20 wt. %). Conversion of these reactors without significantly compromising their performance or safety is a challenging endeavor that can tremendously benefit from advanced computational tools and thus, eliminate unnecessary conservatism to ensure sufficient thermal margins. Therefore, models are being developed using modern Computational Fluid Dynamics (CFD) and Computational Structural Mechanics (CSM) software to evaluate the steady-state safety margins of various LEU designs instead of being reliant on the more traditional, conservative methods. To gain the confidence and acceptance of high-fidelity modeling by the nuclear regulators, Argonne National Laboratory (ANL) and the involute reactors have formed an informal scientific group, the Involute Working Group (IWG). The IWG facilitates inter-organizational collaboration on experimental benchmarking, code-to-code comparisons, and Verification and Validation (V&V). This paper describes some of the recent IWG efforts in validating software against the existing experimental data, as well as code-to-code comparisons of different software used by the IWG members.

Bergeron, Aurelien↗

Dopant Segregation in Single-Crystal Optical Fiber Grown via the Laser-Heated Pedestal Growth Technique

Single crystal (SC) optical fiber has promising potential to be used for optical fiber sensing applications in harsh conditions due to its robustness to high temperature, high radioactivity, and resistance to chemical corrosion as compared to optical sensors using silica fiber. However, SC fiber grown via the laser-heated pedestal growth (LHPG) technique innately does not have a core-cladding structure found in standard optical fiber, resulting in optical losses. In this work we investigate optimization of the growth parameters of a two LHPG process used to grow SC fiber with a graded index via introduction of dopants to the feedstock material. Feedstock material is fabricated with the first LHPG device, then sol-gel dip-coated to create outer films of dopant material. The dip-coated feedstock is used to grow SC fiber in which segregation of the dopant constituents occurs, resulting in a graded index of refraction across the fiber, and an effective core-cladding structure. Hardware and software improvements to both LHPG systems are presented and the growth parameters for short pieces of ~320-330 μm diameter YAG fiber has been established. Characterization techniques/procedures have also been established for future grown SC fiber. These improvements and preparations are anticipated to result in a significant increase in grown fiber quality with a similar growth rate to that previously established.

Lander, Gary↗

Dopant Segregation in Single-Crystal Optical Fiber Grown via the Laser-Heated Pedestal Growth Technique

Single crystal (SC) optical fiber has promising potential to be used for optical fiber sensing applications in harsh conditions due to its robustness to high temperature, high radioactivity, and resistance to chemical corrosion as compared to optical sensors using silica fiber. However, SC fiber grown via the laser-heated pedestal growth (LHPG) technique innately does not have a core-cladding structure found in standard optical fiber, resulting in optical losses. In this work we investigate optimization of the growth parameters of a two LHPG process used to grow SC fiber with a graded index via introduction of dopants to the feedstock material. Feedstock material is fabricated with the first LHPG device, then sol-gel dip-coated to create outer films of dopant material. The dip-coated feedstock is used to grow SC fiber in which segregation of the dopant constituents occurs, resulting in a graded index of refraction across the fiber, and an effective core-cladding structure. Hardware and software improvements to both LHPG systems are presented and the growth parameters for short pieces of ~320-330 μm diameter YAG fiber has been established. Characterization techniques/procedures have also been established for future grown SC fiber. These improvements and preparations are anticipated to result in a significant increase in grown fiber quality with a similar growth rate to that previously established.

Lander, Gary↗

Integration of software tools for integrative modeling of biomolecular systems

Integrative modeling computes a model based on varied types of input information, be it from experiments or prior models. Often, a type of input information will be best handled by a specific modeling software package. In such a case, we desire to integrate our integrative modeling software package, Integrative Modeling Platform (IMP), with software specialized to the computational demands of the modeling problem at hand. After several attempts, however, we have concluded that even in collaboration with the software's developers, integration is either impractical or impossible. The reasons for the intractability of integration include software incompatibilities, differing modeling logic, the costs of collaboration, and academic incentives. In the integrative modeling software ecosystem, several large modeling packages exist with often redundant tools. So we reason, therefore, that the other development groups have similarly concluded that the benefit of integration does not justify the cost. As a result, modelers are often restricted to the set of tools within a single software package. The inability to integrate tools from distinct software negatively impacts the quality of the models and the efficiency of the modeling. As the complexity of modeling problems grows, we seek to galvanize developers and modelers to consider the long-term benefit that software interoperability yields. In this article, we formulate a demonstrative set of software standards for implementing a model search using tools from independent software packages and discuss our efforts to integrate IMP and the crystallography suite Phenix within the Bayesian modeling framework.

59 BASIC BIOLOGICAL SCIENCES↗

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Chemical database searching has become a fxture in many non-targeted identifcation workfows based on highresolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workfow has been developed to produce structural representations observed using HRMS (“MS-Ready structures”) and links them to those stored in a database. These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA’s Chemistry Dashboard (https://comptox.epa.gov/dashboard/). This article describes the workfow for the generation and linking of ~700,000 MS-Ready structures (derived from ~760,000 original structures) as well as download, search and export capabilities to serve structure identifcation using HRMS. The importance of this form of structural representation for HRMS is demonstrated with several examples, including integration with the in silico fragmentation software application MetFrag. The structures, search, download and export functionality are all available through the CompTox Chemistry Dashboard, while the MetFrag implementation can be viewed at https://msbi.ipb-halle.de/MetFragBeta/.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SBIR PHASE I FINAL REPORT: Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

Many US manufacturing companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more efficient overall with higher quality. A new initiative of the current administration has the goal of enhancing competitiveness to retain manufacturing jobs in the US. One significant competitive advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of large structures in the light and heavy materials industries. Industries that have used virtual design and analysis tools have reduced material parts size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Engineering Mechanics Corporation of Columbus (Emc2's) DOE SBIR Phase I results which extended an existing, state-of-the-art software code, VFT, currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT uses material properties, consumable properties, etc. as inputs. Through VFT, manufacturing companies can avoid costly design changes after fabrication. This leads to the concept of joint design/fabrication where these important disciplines are intimately linked to minimize fabrication costs. VFT currently is tied to a commercial solver which makes it prohibitively expensive for use by SMEs, as there is a significant licensing cost for the solver - over and above for the relatively minimal cost for VFT. Emc2 developed this software code over a number of years in close cooperation with CAT (Peoria, IL), who currently uses this code exclusively for worldwide fabrication, product design and development activities. The use of VFT has allowed CAT to move directly from design to product fabrication and helped eliminate (to a large extent) new product prototyping and subsequent testing. Additionally, CAT has been able to eliminate/reduce costly one-of-a-kind appliances used to reduce distortion effects due to fabrication. In this context, SMEs can realize the same kind of improved product quality and reduced cost through adoption of the adapted version of VFT for design and subsequent manufacture of new products. Emc2's DOE SBIR Phase I effort successfully adapted VFT so that SMEs have access to this sophisticated and proven methodology that is quick, accurate and cost effective and available on-demand to address weld-simulation and fabrication problems prior to manufacture. The open source code, WARP3D, a high performance finite element code mainly used in fracture and damage assessment of structures, was modified so that computational weld problems can be solved efficiently on multiple processors and threads with VFT. The thermal solver for VFT, based on a series of closed form solution approximations, was enhanced for solution on multiple processors greatly increasing overall speed. In addition, the graphical user interface (GUI) has been tailored to integrate these solutions with WARP3D. The GUI is used to define all the weld pass descriptions, number of passes, material properties, consumable properties, weld speed, etc. for the structure to be modeled. The GUI was improved to make it user-friendly for engineers that are not experts in finite element modeling. Finally, a plan for porting VFT onto the Ohio Supercomputer Center (OSC) through its hosted Manufacturing and Polymer Portal has been developed. This access route will permit SMEs to perform weld modeling to improve their competitiveness at a reasonable cost. All of these improvements are detailed in this repo

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20

The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. With the new addition of ranges and concepts in C++20, the language has the mechanisms to cleanly support generic graph algorithms as operations on a range of ranges. This report presents NWGraph, a generic C++ graph library for expressing graph algorithms in a modern, composable, and extensible, aka generic, fashion.

97 MATHEMATICS AND COMPUTING↗

NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20

The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. In this paper we show that the richness of graph algorithms and data structures can in fact be captured by straightforward composition of existing C++ mechanisms. Generic programming is algorithm-oriented. Accordingly, we apply a systematic approach to analyzing a broad set of graph algorithms, “lift” unnecessary constraints from them, and organize the resulting set of minimal common type requirements, i.e., concepts, for defining their interfaces. By using the newly available ranges and concepts in C++20, the type requirements for generic graph algorithms can be succinctly expressed. The generic algorithms and data structures resulting from our analysis are realized in NWGraph, in a modern, composable, and extensible C++ library.

graphs and networks, programming language, C++20↗

Understanding Lustre Internals. Second Edition

The Lustre file system has become a preferred storage resource for systems on the Top500 list, and it is often the file system of choice for small- to medium-sized HPC systems that require parallel shared access to data. Several resources exist to help users deploy and configure Lustre, but the same cannot be said for resources that explain the inner workings of the Lustre source code. A previous ORNL technical report entitled "Understanding Lustre Filesystem Internals" (ORNL/TM-2009/117) provided an excellent summary of Lustre subsystem operations. However, that report is over a decade old and is based on Lustre version 1.6. Since that report was published, Lustre has evolved significantly. Several subsystems underwent significant code changes and many new features have been added to the file system, bringing the current Lustre version up to 2.15.This report aims to document and explain the internal workings of the latest version of the Lustre file system. It will provide more complete and up-to-date information than the previous technical report and should serve as a foundational document for anyone interested in Lustre software development. Key data structures will be described along with the APIs used for interaction among the various Lustre subsystems. Although the Lustre software is constantly being developed, the details in this document should remain relevant for the forseeable future.

97 MATHEMATICS AND COMPUTING↗

Multi‐Material Gradient Printing Using Meniscus‐enabled Projection Stereolithography (MAPS)

Light‐based additive manufacturing methods are widely used to print high‐resolution 3D structures for applications in tissue engineering, soft robotics, photonics, and microfluidics, among others. Despite this progress, multi‐material printing with these methods remains challenging due to constraints associated with hardware modifications, control systems, cross‐contamination, waste, and resin properties. Here, a new printing platform coined Meniscus‐enabled Projection Stereolithography (MAPS) is reported, a vat‐free method that relies on generating and maintaining a resin meniscus between a crosslinked structure and bottom window to print lateral, vertical, discrete, or gradient multi‐material 3D structures with no waste and user‐defined mixing between layers. MAPS is compatible with a wide range of resins shown and can print complex multi‐material 3D structures without requiring specialized hardware, software, or complex washing protocols. MAPS's ability to print structures with microscale variations in mechanical stiffness, opacity, surface energy, cell densities, and magnetic properties provides a generic method to make advanced materials for a broad range of applications.

bioprinting↗

Advanced TidGen Power System - ProteusDS Version 2.43.5 Files

The TidGen Power System generates emission-free electricity from tidal currents and connects directly into existing grids using smart grid technology. The power system consists of three major subsystems: shore-side power electronics, mooring system, and turbine generator unit (TGU) device. ProteusDS is a full featured dynamic analysis software capable of simulating vessels, structures, lines, and technologies in harsh marine environments. This simulation software that was used to test the Advanced TidGen Power System. This submission includes the supporting Proteus simulation files.

16 TIDAL AND WAVE POWER↗

AMReX: a framework for block-structured adaptive mesh refinement

AMReX is a C++ software framework that supports the development of block-structured adaptive mesh refinement (AMR) algorithms for solving systems of partial differential equations (PDEs) with complex boundary conditions on current and emerging architectures. AMR reduces the computational cost and memory footprint compared to a uniform mesh while preserving the local descriptions of different physical processes in complex multiphysics algorithms. Current AMReX-based application codes span a number of areas, including atmospheric modeling, astrophysics, combustion, cosmology, fluctuating hydrodynamics, multiphase flows, and particle accelerators. In particular, the AMReX-Astro GitHub repository holds a number of astrophysical modeling tools based on AMReX. The origins of AMReX trace back to the BoxLib software framework. AMReX supports a number of different time-stepping strategies and spatial discretizations. Solution strategies supported by AMReX range from level-by-level approaches (with or without subcycling in time) with multilevel synchronization to full-hierarchy approaches, and any combination thereof. User-defined kernels that operate on patches of data can be written in C++ or Fortran; there is also a Fortran-interface functionality which wraps the core C++ data structures and operations in Fortran wrappers so that an application code based on AMReX can be written entirely in Fortran.

97 MATHEMATICS AND COMPUTING↗

Practical considerations for atomistic structure modeling with Cryo-EM maps

We present our experiences and opinions with selected software with respect to atomistic structure modeling with single particle analysis derived maps. These are atomistic model building and fitting method selection criteria and implementation procedures. Since we explain common concepts and caveats that we have explained to our collaborators, we hope that this short perspective will help facilitate active discussion between scientists at different levels and backgrounds.

Kim, Doo Nam↗

Nanoclusters based on pentagondodecahedra with shells in the form of D32, D42, and D50 deltahedra in crystal structures of intermetallic compounds

The TOPOS software package has been used to form a database of intermetallic compounds containing pentagondodecahedral d clusters (528 crystal structures of intermetallic compounds, 111 topological types, and 47 space symmetry groups). On the whole, 606 atomic d configurations have been selected which are described by 14 point symmetry groups. Examples of nanoclusters are presented which are precursors of the crystal structures of intermetallic compounds with the outer shell in the form of deltahedra D, which are formed above dodecahedra. These nanoclusters are identified in the automatic mode of structural data processing: D32 (K{sub 8}In{sub 6}Ge{sub 40}, Cs{sub 30}Na{sub 3}Sn{sub 162}), D{sub 42} (Ru{sub 3}Be{sub 17}, Y{sub 3}Cd{sub 18}, Ca{sub 3}(Cd{sub 17}Al)), and D{sub 50} (Yb{sub 3}Zn{sub 18}, Ce{sub 3}(Au{sub 14}Sn{sub 3}), Pr{sub 3}Cd{sub 18}, Eu{sub 4}Cd{sub 25}), where 32, 42, and 50 are the numbers of atoms in the shell. Similar deltahedra were found previously in icosahedral nanoclusters (precursors of intermetallic compounds). Structures with the dodecahedral nanocluster precursors containing D42 and D50 deltahedra are approximants of MCd{sub 5.7} (M = Yb or Ca) quasicrystals and belong to the family of MCd{sub 6} (M = Ce, Pr, Nd, Sm, Eu, Gd, Dy, Yb, Y, or Ca).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Analysis of electronic properties of different configurations of CNTS with undoped and doped atom

In this paper three types of carbon nanotubes, namely, zigzag (n, 0), armchair (n= m), and chiral (n, m) are investigated with and without doping using simulation technique. The electronic properties like band structure and density of states of these three configurations with different values of n and m vectors are analysed and compared using Atomistix Toolkit (ATK) software. When the band structures of the designed configurations, reported in this paper are compared, it is observed that when the value of (n-m) vector is divisible by three, the CNTs behave as metals, otherwise they behave as semiconductors. The density of states of carbon nanotubes depicts the energy gap around the Fermi level. For the tube with chiral chirality, density of states is zero near the Fermi level, for semiconductor behaviour there is small gap in density of states near Fermi level and gap increases as the behaviour changes to insulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

GSAS-II (GENERAL STRUCTURE AND ALAYSIS SYSTEM-II)

GSAS-II is a comprehensive data analysis and simulation software package for determining atomistic structures from single-crystal and powder diffraction data. X-ray, neutron and electron data may be used. Constant-wavelength, time-of-flight and pink-beam sources may be employed and analyses may combine different types of data. The package is oriented towards materials characterization problems, but protein crystallography, pair-distribution function analysis, small-angle scattering and reflectometry analysis are all included. GSAS-II provides tools for indexing and solving structures from powder diffraction data, in addition to structure, data and results visualization tools

TOBY, BRIANH↗

SU-E-J-266: A Pitfall of a Deformable Image Registration in Lung Cancer

Purpose: For four-dimensional (4D) planning and adaptive radiotherapy, deformable image registration (DIR) is needed and the accuracy is essential. We evaluated the accuracy of one free-downloadable DIR software library package (NiftyReg) and one commercial DIR software (MIM) in lung SBRT cancer patients. Methods: A rigid and non-rigid registrations were implemented to our in-house software. The non-rigid registration algorithm of the NiftyReg and MIM was based on the free-form deformation. The accuracy of the two software was evaluated when contoured structures to peak-inhale and peak-exhale 4DCT image data sets were measured using the dice similarity coefficient (DSC). The evaluation was performed in 20 lung SBRT patients. Results: In our visual evaluation, the eighteen cases show good agreement between the deformed structures for the peak-inhale phase and the peak-exhale phase structures (more than 0.8 DSC value). In the evaluation of the DSC in-house software, averaged DSC values of GTV and lung, heart, spinal cord, stomach and body were 0.862 and 0.979, 0.932, 0.974, 0.860, 0.998, respectively. As the Resultof the registration using the MIM program in the two cases which had less than 0.7 DSC value when analyzed using the in-house software, the DSC value were improved to 0.8. The CT images in a case with low DSC value shows the tumor was surrounded by the structure with the similar CT values, which were the chest wall or the diaphragm. Conclusion: Not only a free-downloadable DIR software but also a commercial software may provide unexpected results and there is a possibility that the results would make us misjudge the treatment planning. Therefore, we recommend that a commissioning test of any DIR software should be performed before clinical use and we should understand the characteristics of the software.

60 APPLIED LIFE SCIENCES↗