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At least 109 records · Page 6

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DOE OSTI2025

Enhancement of PyARC for Westinghouse Electric Company’s Lead Fast Reactor Design and Modeling (Final TCF Report)

Westinghouse Electric Company is a nuclear reactor vendor headquartered in the U.S. that is developing advanced reactor technology for the U.S. and global markets. Westinghouse has been relying on the neutronics Argonne Reactor Codes (ARC) executed through the NEAMS Workbench and its PyARC module that are developed under the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Reactor Technology (ART) – Fast Reactor programs. Through this user experience, Westinghouse identified several enhancements that would benefit the ARC codes’ usability by the US industry and therefore its commercialization potential. The enhancements were proposed to deliver both improvements in workflow and analysis capabilities to better support effective fast reactor core design and analysis to the nuclear industry. The PyARC workflow was extended in this project by integrating non-neutronic ARC codes DASSH and NUBOW-3D. The Ducted Assembly Steady-State Heat equation (DASSH) code is developed at ANL to perform steady-state thermal hydraulic sub-channel analysis in liquid metal fast reactor assemblies to determine optimized coolant flow and temperature distributions, which in this project was updated and validated for lead fast reactor (LFR) applications. The interface between REBUS and NUBOW-3D were improved in this project to assess the impact of the core restraint design and thermal induced expansion effects on the reactivity of the core, and to model the deformations of the fuel assemblies induced by temperature and irradiation. Finally, the ARC models that were extensively verified and validated through various SFR-based modeling benchmarks are extended in this project through code-to-code comparison on relevant LFR-specific neutronics benchmarks against Monte-Carlo neutronic solutions. Overall, this work enables verification of the capability of the ARC codes for a wide range of Generation-IV reactor designs. The outcome of this project is the release of a comprehensive modeling toolkit of validated, robust and efficient codes, as well as their user interface, that enables industry to perform a wide range of fast reactor analyses for design and licensing of their concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1985

A computer analysis program for interfacing thermal and structural codes

A software package has been developed to transfer three-dimensional transient thermal information accurately, efficiently, and automatically from a heat transfer analysis code to a structural analysis code. The code is called three-dimensional TRansfer ANalysis Code to Interface Thermal and Structural codes, or 3D TRANCITS. TRANCITS has the capability to couple finite difference and finite element heat transfer analysis codes to linear and nonlinear finite element structural analysis codes. TRANCITS currently supports the output of SINDA and MARC heat transfer codes directly. It will also format the thermal data output directly so that it is compatible with the input requirements of the NASTRAN and MARC structural analysis codes. Other thermal and structural codes can be interfaced using the transfer module with the neutral heat transfer input file and the neutral temperature output file. The transfer module can handle different elemental mesh densities for the heat transfer analysis and the structural analysis.

Thompson, R. L.↗

NASA NTRS1985

A computer analysis program for interfacing thermal and structural codes

Thompson, R. L.↗

DOE OSTI2021

Time-Resolved Evolution of the 3D Nanoporous Structure of Sintered Ag by X-Ray Nanotomography: Role of the Interface with a Copper Substrate

Here, the evolution of the nanoporous structure of cylindrical sintered silver samples during high temperature aging, ranging from 200 to 350 °C for 350 min, is studied through in situ computed X-ray tomography. Investigations are carried out for two types of specimens: pure sintered silver and specimens containing a silver-copper interface. It is shown that the overall pore evolution is driven by the evolution of very few large ones. The smaller pores, although being more numerous, do not really evolve before being absorbed by the few bigger ones. In pure silver, pore evolution is driven by diffusion (Ostwald ripening) but the presence of an interface promotes faster growth kinetics until the aging time reaches a threshold value, after which a deviation from Ostwald ripening occurs. The transition is a function of the aging temperature. This behavior is associated with the competition between elastic relaxation and surface energy minimization.

42 ENGINEERING↗

NASA NTRS1995

The National Grid Project: A system overview

The National Grid Project (NGP) is a comprehensive numerical grid generation software system that is being developed at the National Science Foundation (NSF) Engineering Research Center (ERC) for Computational Field Simulation (CFS) at Mississippi State University (MSU). NGP is supported by a coalition of U.S. industries and federal laboratories. The objective of the NGP is to significantly decrease the amount of time it takes to generate a numerical grid for complex geometries and to increase the quality of these grids to enable computational field simulations for applications in industry. A geometric configuration can be discretized into grids (or meshes) that have two fundamental forms: structured and unstructured. Structured grids are formed by intersecting curvilinear coordinate lines and are composed of quadrilateral (2D) and hexahedral (3D) logically rectangular cells. The connectivity of a structured grid provides for trivial identification of neighboring points by incrementing coordinate indices. Unstructured grids are composed of cells of any shape (commonly triangles, quadrilaterals, tetrahedra and hexahedra), but do not have trivial identification of neighbors by incrementing an index. For unstructured grids, a set of points and an associated connectivity table is generated to define unstructured cell shapes and neighboring points. Hybrid grids are a combination of structured grids and unstructured grids. Chimera (overset) grids are intersecting or overlapping structured grids. The NGP system currently provides a user interface that integrates both 2D and 3D structured and unstructured grid generation, a solid modeling topology data management system, an internal Computer Aided Design (CAD) system based on Non-Uniform Rational B-Splines (NURBS), a journaling language, and a grid/solution visualization system.

Gaither, Adam↗

DOE OSTI2022

BIPSPI+: Mining Type-Specific Datasets of Protein Complexes to Improve Protein Binding Site Prediction

Computational approaches for predicting protein-protein interfaces are extremely useful for understanding and modelling the quaternary structure of protein assemblies. In particular, partner-specific binding site prediction methods allow delineating the specific residues that compose the interface of protein complexes. In recent years, new machine learning and other algorithmic approaches have been proposed to solve this problem. However, little effort has been made in finding better training datasets to improve the performance of these methods. With the aim of vindicating the importance of the training set compilation procedure, in this work we present BIPSPI+, a new version of our original server trained on carefully curated datasets that outperforms our original predictor. We show how prediction performance can be improved by selecting specific datasets that better describe particular types of protein interactions and interfaces (e.g. homo/hetero). In addition, our upgraded web server offers a new set of functionalities such as the sequence-structure prediction mode, hetero- or homo-complex specialization and the guided docking tool that allows to compute 3D quaternary structure poses using the predicted interfaces. BIPSPI+ is freely available at https://bipspi.cnb.csic.es.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

In-situ Grazing-Incidence Wide-Angle Scattering Reveals Mechanisms for Phase Distribution and Disorientation in 2D Halide Perovskite Films

Two-dimensional (2D) hybrid halide perovskites with the formula (A') 2 (A) n-1 Pb n I 3n+1 have remarkable stability and promising efficiency in photovoltaic and optoelectronic devices, yet fundamental understanding of film formation, key to optimizing these devices, is lacking. In this study, in-situ grazing-incidence wide-angle X-ray scattering (GIWAXS) is used to monitor film formation during spin-coating. This elucidates the general film formation mechanism of 2D halide perovskites during one-step spin-coating. There are three stages of film formation: sol-gel, oriented 3D, and 2D. Three precursor phases form during the sol-gel stage and transform to perovskite, first giving a highly oriented 3D-like phase at the air/liquid interface followed by subsequent nucleations forming slightly less oriented 2D perovskite. Furthermore, heating before crystallization leads to fewer nucleations and faster removal of the precursors, improving orientation. This outlines the primary causes of phase distribution and perpendicular orientation in 2D perovskite films and paves the way for rationally designed film fabrication techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Phase Segregation and Sequential Expulsion of Iodide and Bromide in Photoirradiated Ruddlesden–Popper 2D Perovskite Films

Two-dimensional (2D) Ruddlesden–Popper mixed-halide perovskite films, BA 2 PbBr 2 I 2 , undergo phase segregation when excited with visible light to generate bromide- and iodide-rich regions, as marked by absorption and emission changes. Upon stopping illumination, the process reverses, allowing original film compositions to be restored. However, if films are in contact with dichloromethane, light irradiation causes the sequential expulsion of iodide and bromide and introduces irreversible changes to the 2D films. The sequential disappearance of I– and Br– from pristine films (BA 2 Pb 2 Br 4 and BA 2 Pb 2 I 4 ) under photoirradiation, as observed from variances in expulsion rates, reflects differences in halide ion mobilities in these films. The photoinstability of 2D films raises questions about their use in stabilizing bulk, three-dimensional (3D) perovskite solar cells through 3D/2D interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Atomic-Scale Structure of Chemically Distinct Surface Oxygens in Redox Reactions

During redox reactions, oxide-supported catalytic systems undergo structural and chemical changes. Improving subsequent catalytic properties requires an understanding of the atomic-scale structure with chemical state specificity under reaction conditions. For the case of 1/2 monolayer vanadia on α-TiO 2 (110), we use X-ray standing wave (XSW) excited X-ray photoelectron spectroscopy to follow the redox induced atomic positional and chemical state changes of this interface. Furthermore, while the resulting XSW 3D composite atomic maps include the Ti and O substrate atoms and V surface atoms, our focus in this report is on the previously unseen surface oxygen species with comparison to density functional theory predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2011

Link Analysis in the Mission Planning Lab

The legacy communications link analysis software currently used at Wallops Flight Facility involves processes that are different for command destruct, radar, and telemetry. There is a clear advantage to developing an easy-to-use tool that combines all the processes in one application. Link Analysis in the Mission Planning Lab (MPL) uses custom software and algorithms integrated with Analytical Graphics Inc. Satellite Toolkit (AGI STK). The MPL link analysis tool uses pre/post-mission data to conduct a dynamic link analysis between ground assets and the launch vehicle. Just as the legacy methods do, the MPL link analysis tool calculates signal strength and signal- to-noise according to the accepted processes for command destruct, radar, and telemetry assets. Graphs and other custom data are generated rapidly in formats for reports and presentations. STK is used for analysis as well as to depict plume angles and antenna gain patterns in 3D. The MPL has developed two interfaces with the STK software (see figure). The first interface is an HTML utility, which was developed in Visual Basic to enhance analysis for plume modeling and to offer a more user friendly, flexible tool. A graphical user interface (GUI) written in MATLAB (see figure upper right-hand corner) is also used to quickly depict link budget information for multiple ground assets. This new method yields a dramatic decrease in the time it takes to provide launch managers with the required link budgets to make critical pre-mission decisions. The software code used for these two custom utilities is a product of NASA's MPL.

McCarthy, Jessica A.↗

NASA NTRS2011

Range 7 Scanner Integration with PaR Robot Scanning System

An interface bracket and coordinate transformation matrices were designed to allow the Range 7 scanner to be mounted on the PaR Robot detector arm for scanning the heat shield or other object placed in the test cell. A process was designed for using Rapid Form XOR to stitch data from multiple scans together to provide an accurate 3D model of the object scanned. An accurate model was required for the design and verification of an existing heat shield. The large physical size and complex shape of the heat shield does not allow for direct measurement of certain features in relation to other features. Any imaging devices capable of imaging the entire heat shield in its entirety suffers a reduced resolution and cannot image sections that are blocked from view. Prior methods involved tools such as commercial measurement arms, taking images with cameras, then performing manual measurements. These prior methods were tedious and could not provide a 3D model of the object being scanned, and were typically limited to a few tens of measurement points at prominent locations. Integration of the scanner with the robot allows for large complex objects to be scanned at high resolution, and for 3D Computer Aided Design (CAD) models to be generated for verification of items to the original design, and to generate models of previously undocumented items. The main components are the mounting bracket for the scanner to the robot and the coordinate transformation matrices used for stitching the scanner data into a 3D model. The steps involve mounting the interface bracket to the robot's detector arm, mounting the scanner to the bracket, and then scanning sections of the object and recording the location of the tool tip (in this case the center of the scanner's focal point). A novel feature is the ability to stitch images together by coordinates instead of requiring each scan data set to have overlapping identifiable features. This setup allows models of complex objects to be developed even if the object is large and featureless, or has sections that don't have visibility to other parts of the object for use as a reference. In addition, millions of points can be used for creation of an accurate model [i.e. within 0.03 in. (=0.8 mm) over a span of 250 in. (=635 mm)].

Schuler, Jason↗

DOE OSTI2022

How Stable Is the 2D/3D Interface of Metal Halide Perovskite under Light and Heat?

In this study, a (PEA) 2 PbI 4 (2D) layer deposited on a MAPbI 3 (3D) film undergoes a transformation upon photoirradiation and thermal treatment. The decrease in absorption and emission of the 2D layer during light and heat exposure, which shows migration of the PEA + cation within the 3D film, points out the dynamic nature of the 2D/3D interface and intermixing of the two phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Rapid prototyping of arbitrary 2D and 3D wireframe DNA origami

Wireframe DNA origami assemblies can now be programmed automatically from the top-down using simple wireframe target geometries, or meshes, in 2D and 3D, using either rigid, six-helix bundle (6HB) or more compliant, two-helix bundle (DX) edges. While these assemblies have numerous applications in nanoscale materials fabrication due to their nanoscale spatial addressability and high degree of customization, no easy-to-use graphical user interface software yet exists to deploy these algorithmic approaches within a single, standalone interface. Further, top-down sequence design of 3D DX-based objects previously enabled by DAEDALUS was limited to discrete edge lengths and uniform vertex angles, limiting the scope of objects that can be designed. Here, we introduce the open-source software package ATHENA with a graphical user interface that automatically renders single-stranded DNA scaffold routing and staple strand sequences for any target wireframe DNA origami using DX or 6HB edges, including irregular, asymmetric DX-based polyhedra with variable edge lengths and vertices demonstrated experimentally, which significantly expands the set of possible 3D DNA-based assemblies that can be designed. ATHENA also enables external editing of sequences using caDNAno, demonstrated using asymmetric nanoscale positioning of gold nanoparticles, as well as providing atomic-level models for molecular dynamics, coarse-grained dynamics with oxDNA, and other computational chemistry simulation approaches.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Development and Performance Simulations of the MPACT-AGREE Code Coupling Interface for MAGNOX Reactors

MPACT is a whole-core 3D neutron transport code jointly developed by Oak Ridge National Laboratory and the University of Michigan to perform high-fidelity light water reactor (LWR) analysis. Its capability was recently extended for gas-cooled reactor analysis by coupling to the thermo-fluids code AGREE for thermal feedback. This paper presents the MPACT-AGREE code coupling for the simulation of MAGNOX-type gas-cooled graphite-moderated reactors. A coupling interface has been developed, along with methods to accurately simulate MAGNOX type reactors. The coupling mechanics were tested using two problems derived from the Calder Hall reactor. Simulations of these models demonstrated that the codes have been successfully coupled and can provide reasonable results in a tractable simulation time.

Gentry, Cole↗

DOE OSTI2023

Solvent-Mediated Formation of Quasi-2D Dion-Jacobson Phases on 3D Perovskites for Inverted Solar Cells Over 23% Efficiency

2D-on-3D (2D/3D) perovskite heterostructures present a promising strategy to realize efficient and stable photovoltaics. However, their applicability in inverted solar cells is limited due to the quantum confinement of the 2D-layer and solvent incompatibilities that disrupt the underlying 3D layer, hampering electron transport at the 2D/3D interface. Herein, solvent-dependent formation dynamics and structural evolution of 2D/3D heterostructures are investigated via in situ X-ray scattering. In this study, it is revealed that solvent interaction with the 3D surface determines the formation sequence and spatial distribution of quasi-2D phases with n = 2–4. Isopropanol (IPA) reconstructs the perovskite into a PbI 2 -rich surface, forming a strata with smaller n first, followed by a thinner substratum of larger n. In contrast, 2,2,2-Trifluoroethanol (TFE) preserves the 3D surface, promoting the formation of uniformly distributed larger n domains first, and smaller n last. Leveraging these insights, Dion–Jacobson perovskites are used with superior charge transport properties and structural robustness to fabricate 2D/3D heterostructures dominated by n ≥ 3 and engineer a favorable energy landscape for electron tunneling. Inverted solar cells based on 3-Aminomethylpyridine and TFE achieve a champion efficiency of 23.60%, with V oc and FF of 1.19 V and 84.5%, respectively, and superior stabilities with t 94 of 960 h under thermal stress.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1995

The 3D widgets for exploratory scientific visualization

Computational fluid dynamics (CFD) techniques are used to simulate flows of fluids like air or water around such objects as airplanes and automobiles. These techniques usually generate very large amounts of numerical data which are difficult to understand without using graphical scientific visualization techniques. There are a number of commercial scientific visualization applications available today which allow scientists to control visualization tools via textual and/or 2D user interfaces. However, these user interfaces are often difficult to use. We believe that 3D direct-manipulation techniques for interactively controlling visualization tools will provide opportunities for powerful and useful interfaces with which scientists can more effectively explore their datasets. A few systems have been developed which use these techniques. In this paper, we will present a variety of 3D interaction techniques for manipulating parameters of visualization tools used to explore CFD datasets, and discuss in detail various techniques for positioning tools in a 3D scene.

Herndon, Kenneth P.↗

NASA NTRS2024

Intermediate Temperature Ceramic Heat Pipe Modeling and Optimization

Spacecraft nuclear electric propulsion, as well as other emerging technologies, can benefit from heat pipes with optimal performance in the intermediate temperature, 450–700 K, regime. In this work, a 1D model was developed to investigate the performance of halide working fluids coupled with 3D printed-ceramic shells to operate at 500–600 K and interface with a nuclear electric propulsion system. An initial conceptual design and performance limits of a 3D printed-AlN heat pipe radiator with AlBr 3 as the working fluid is presented. An areal density of 5.2 kg/m 2 and mass per unit heat performance of 1.00kg/kW is estimated.

thermal management↗

DOE OSTI2023

Tools for Assessing Performance: FY23-Q1 Report [Slides]

LANL was tasked with working with NREL to implement QUIC within the TAP API by the end of Q1, FY2023. If QUICURB cannot be implemented in a way that it can be run outside of the QUIC platform, there will be no further R&D funding for QUIC development. QUIC includes a graphical user interface that imports and preprocesses the various input data streams (3D building databases, ambient wind, vegetation, etc.) and writes them in a format that the QUICURB Fortran executable requires. In order to interface with the TAP API, a Python script was developed that would replace the functionality previously only available within QUICGUI. LANL worked with NREL to test the Python script to ensure that it was operation and fulfilled the requirements.

58 GEOSCIENCES↗