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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

The Development of a Tool for Semi-Automated Generation of Structured and Unstructured Grids about Isolated Rotorcraft Blades

The grid generation used to model rotorcraft configurations for Computational Fluid Dynamics (CFD) analysis is highly complicated and time consuming. The highly complex geometry and irregular shapes encountered in entire rotorcraft configurations are typically modeled using overset grids. Another promising approach is to utilize unstructured grid methods. With either approach the majority of time is spent manually setting up the topology. For less complicated geometries such as isolated rotor blades, less time is obviously required. This paper discusses the capabilities of a tool called Rotor blade Optimized Topology Organizer and Renderer(ROTOR) being developed to quickly generate block structured grids and unstructured tetrahedral grids about isolated blades. The key algorithm uses individual airfoil sections to construct a Non-Uniform Rational B-Spline(NURBS) surface representation of the rotor blade. This continuous surface definition can be queried to define the block topology used in constructing a structured mesh around the rotor blade. Alternatively, the surface definition can be used to define the surface patches and grid cell spacing requirements for generating unstructured surface and volume grids. Presently, the primary output for ROTOR is block structured grids using 0-H and H-H topologies suitable for full-potential solvers. This paper will discuss the present capabilities of the tool and highlight future work.

Shanmugasundaram, Ramakrishnan↗
NASA NTRS1995

Automation of three-dimensional structured mesh generation for turbomachinery blade passages

Hybrid tools have been developed which greatly reduce the time required to generate three-dimensional structured CFD meshes for turbomachinery blade passages. RAGGS, an existing Rockwell proprietary, general purpose mesh generation and visualization system, provides the starting point and framework for tool development. Utilities which manipulate and interface with RAGGS tools have been developed to (1) facilitate blade geometry inputs from point or CAD representations, (2) automate auxiliary surface creation, and (3) streamline and automate edge, surface, and subsequent volume mesh generation from minimal inputs. The emphasis of this approach has been to maintain all the functionality of the general purpose mesh generator while simultaneously eliminating the bulk of the repetitive and tediuos manual steps in the mesh generation process. Using this approach, mesh generation cycle times have been reduced from the order of days down to the order of hours.

Ascoli, Edward P.↗
NASA NTRS1995

Automatic structured grid generation using Gridgen (some restrictions apply)

The authors have noticed in the recent grid generation literature an emphasis on the automation of structured grid generation. The motivation behind such work is clear; grid generation is easily the most despised task in the grid-analyze-visualize triad of computational analysis (CA). However, because grid generation is closely coupled to both the design and analysis software and because quantitative measures of grid quality are lacking, 'push button' grid generation usually results in a compromise between speed, control, and quality. Overt emphasis on automation obscures the substantive issues of providing users with flexible tools for generating and modifying high quality grids in a design environment. In support of this paper's tongue-in-cheek title, many features of the Gridgen software are described. Gridgen is by no stretch of the imagination an automatic grid generator. Despite this fact, the code does utilize many automation techniques that permit interesting regenerative features.

Chawner, John R.↗
NASA NTRS1992

Recent enhancements to the GRIDGEN structured grid generation system

Significant enhancements are being implemented into the GRIDGEN3D, multiple block, structured grid generation software. Automatic, point-to-point, interblock connectivity will be possible through the addition of the domain entity to GRIDBLOCK's block construction process. Also, the unification of GRIDGEN2D and GRIDBLOCK has begun with the addition of edge grid point distribution capability to GRIDBLOCK. The geometric accuracy of surface grids and the ease with which databases may be obtained is being improved by adding support for standard computer-aided design formats (e.g., PATRAN Neutral and IGES files). Finally, volume grid quality was improved through addition of new SOR algorithm features and the new hybrid control function type to GRIDGEN3D.

Steinbrenner, John P.↗
NASA NTRS2005

Automatic Aircraft Structural Topology Generation for Multidisciplinary Optimization and Weight Estimation

An approach is proposed for the application of rapid generation of moderate-fidelity structural finite element models of air vehicle structures to allow more accurate weight estimation earlier in the vehicle design process. This should help to rapidly assess many structural layouts before the start of the preliminary design phase and eliminate weight penalties imposed when actual structure weights exceed those estimated during conceptual design. By defining the structural topology in a fully parametric manner, the structure can be mapped to arbitrary vehicle configurations being considered during conceptual design optimization. A demonstration of this process is shown for two sample aircraft wing designs.

Sensmeier, Mark D.↗
DOE OSTI2021

3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

The prerequisite of therapeutic drug design is to identify novel molecules with desired biophysical and biochemical properties. Deep generative models have demonstrated their ability to find such molecules by exploring a huge chemical space efficiently. An effective way to obtain molecules with desired target properties is the preservation of critical scaffolds in the generation process. To this end, we propose a domain aware generative framework called 3D-Scaffold that takes 3D coordinates of a desired scaffold as an input and generates 3D coordinates of novel therapeutic candidates as an output while always preserving the desired scaffolds in generated structures. We show that our framework generates predominantly valid, unique, novel, and experimentally synthesizable molecules that have drug-like properties similar to the molecules in the training set. Using domain specific datasets, we generate covalent and non-covalent antiviral inhibitors. Therefore, to measure the success of our framework in generating therapeutic candidates, generated structures were subjected to high throughput virtual screening via docking simulations, which shows favorable interaction against SARS-CoV-2 main protease and non-structural protein endoribonuclease (NSP15) targets. Most importantly, our model performs well with relatively small volumes of training data and generalizes to new scaffolds, making it applicable to other domain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enhancing alphafold-multimer-based protein complex structure prediction with MULTICOM in CASP15

To enhance the AlphaFold-Multimer-based protein complex structure prediction, we developed a quaternary structure prediction system (MULTICOM) to improve the input fed to AlphaFold-Multimer and evaluate and refine its outputs. MULTICOM samples diverse multiple sequence alignments (MSAs) and templates for AlphaFold-Multimer to generate structural predictions by using both traditional sequence alignments and Foldseek-based structure alignments, ranks structural predictions through multiple complementary metrics, and refines the structural predictions via a Foldseek structure alignment-based refinement method. The MULTICOM system with different implementations was blindly tested in the assembly structure prediction in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022 as both server and human predictors. MULTICOM_qa ranked 3 rd among 26 CASP15 server predictors and MULTICOM_human ranked 7 th among 87 CASP15 server and human predictors. The average TM-score of the first predictions submitted by MULTICOM_qa for CASP15 assembly targets is ~0.76, 5.3% higher than ~0.72 of the standard AlphaFold-Multimer. The average TM-score of the best of top 5 predictions submitted by MULTICOM_qa is ~0.80, about 8% higher than ~0.74 of the standard AlphaFold-Multimer. Moreover, the Foldseek Structure Alignment-based Multimer structure Generation (FSAMG) method outperforms the widely used sequence alignment-based multimer structure generation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1977

Computer assistance for the structural chemist

A description is presented of the approaches used to modify the molecular structure generator program, CONGEN. The CONGEN program for constructing structures under constraints has been discussed by Carhart et al. (1975). The modifications reported are to lead to a more efficient structure generation on the basis of a translation of structural data input to the program. From an algorithmic standpoint, CONGEN is successful if it can, in a reasonable amount of time and without exhausting storage resources, produce a list of candidate structures satisfying the chemist's constraints. However, this list is often quite large, and it remains for the chemist to discriminate among the candidates, eventually reducing the possibilities to just one structure. Ways are studied for providing computer assistance in examining and further constraining lists of structural candidates.

Carhart, R. E.↗
NASA NTRS1995

Transient Structure Current Generated by the Activation of a Squib Device

Experimental measurements of the currents in pyro-activation circuits show that a structure current is generated during the pyro-activation process. This current is a transient current and is an intense source of electromagnetic interference. Analysis has indicated that the noise voltage induced on candidate victim circuits is sufficient to cause circuit upset and/or latchup. A survey of flight anomaly records has also correlated the occurrence of anomalies with the pyro-activation process. Detailed analyses, taking the spacecraft cabling configuration and circuit sensitivities into account, have shown that the structure current induced noise voltage could definitely be the cause of the anomalies. The threat of the structure current due to pyro-activation can be alleviated by isolating the pyro-activation circuit from ground and by proper arrangement of the cables in sensitive circuits.

pyrotechnic↗
NASA NTRS1996

SMART Structures User's Guide - Version 3.0

Version 3.0 of the Solid Modeling Aerospace Research Tool (SMART Structures) is used to generate structural models for conceptual and preliminary-level aerospace designs. Features include the generation of structural elements for wings and fuselages, the integration of wing and fuselage structural assemblies, and the integration of fuselage and tail structural assemblies. The highly interactive nature of this software allows the structural engineer to move quickly from a geometry that defines a vehicle's external shape to one that has both external components and internal components which may include ribs, spars, longerons, variable depth ringframes, a floor, a keel, and fuel tanks. The geometry that is output is consistent with FEA requirements and includes integrated wing and empennage carry-through and frame attachments. This report provides a comprehensive description of SMART Structures and how to use it.

Spangler, Jan L.↗
NASA NTRS1999

3D Structured Grid Generation Codes for Turbomachinery

This report describes the research tasks during the past year. The research was mainly in the area of computational grid generation in support of CFD analyses of turbomachinery components. In addition to the grid generation work, a numerical simulation was obtained for the flow through a centrifugal gas compressor using an unstructured Navier-Stokes solver. Other tasks involved many different turbomachinery component analyses. These analyses were performed for NASA projects or for industrial applications. The work includes both centrifugal and axial machines, single and multiple blade rows, and steady and unsteady analyses. Over the past five years, a set of structured grid generation codes were developed that allow grids to be obtained fairly quickly for the large majority of configurations we encounter. These codes do not comprise a generalized grid generation package; they are noninteractive codes specifically designed for turbomachinery blade row geometries. But because of this limited scope, the codes are small, fast, and portable, and they can be run in the batch mode on small workstations. During the past year, these programs were used to generate computational grids were modified for a wide variety of configurations. In particular, the codes or wrote supplementary codes to improve our grid generation capabilities for multiple blade row configurations. This involves generating separate grids for each blade row, and then making them match and overlap by a few grid points at their common interface so that fluid properties are communicated across the interface. Unsteady rotor/stator analyses were performed for an axial turbine, a centrifugal compressor, and a centrifugal pump. Steady-state single-blade-row analyses were made for a study of blade sweep in transonic compressors. There was also cooperation on the application of an unstructured Navier-Stokes solver for turbomachinery flow simulations. In particular, the unstructured solver was used to analyze the flow through a centriftio compressor impeller.

Loellbach, James↗
NASA NTRSDate not supplied

An Automated Marching Scheme for Overset Structured Surface Mesh Generation

Starting with a Boundary Representation (BRep) of the geometry of an aerospace vehicle, an automated marching scheme is presented for generation of structured overset surface meshes. First, a pre-processing step automatically generates discrete representations of the BRep faces and BRep edges by tessellating in parameter space. Topological connectivity between the discretized BRep edges is then established, followed by automatic grid point distribution on these edges based on local turning angle, proximity to sharp geometric features, and prescribed maximum stretching ratio and grid spacing. A set of initial curves for algebraic or hyperbolic marching on a surface is then derived from the redistributed edge curves. A spatially-variable marching distance together with a grid point distribution in the marching direction are automatically determined for each initial curve. A set of overset surface meshes that covers the entire geometry is then obtained by combining the surface meshes around the BRep edges, and the structured meshes derived from the discretized BRep faces

Shishir A Pandya↗
NASA NTRS2003

Third Generation RLV Structural Seal Development Programs at NASA GRC

NASA is currently developing technologies for the 3rd Generation Reusable Launch Vehicle (RLV) that is being designed to enter service around the year 2025. In particular, NASA's Glenn Research Center (GRC) is working on advanced high temperature structural seal designs including propulsion system and control surface seals. Propulsion system seals are required along the edges of movable panels in advanced engines, while control surface seals seal the edges and hinge lines of movables flaps and elevons on the vehicle. The overall goal is to develop reusable, resilient seals capable of operating at temperatures up to 2000 F. High temperature seal preloading devices (e.g., springs) are also being evaluated as a means of improving seal resiliency. In order to evaluate existing and potential new seal designs, GRC has designed and is installing several new test rigs capable of simulating the types of conditions that the seals would endure during service including temperatures, pressures, and scrubbing. Two new rigs, the hot compression test rig and the hot scrub test rig, will be used to perform seal compression and scrub tests for many cycles at temperatures up to 3000 F. Another new test rig allows simultaneous flow and scrub tests to be performed on the seals at room temperature to evaluate how the flow blocking performance of the seals varies as they accumulate damage during scrubbing. This presentation will give an overview of these advanced seal development efforts.

Dunlap, Patrick H., Jr.↗
DOE OSTI2025

ON THE EFFECTIVENESS OF LLMS IN UNIT TEST GENERATION FOR STRUCTURED TEXT PROGRAMS

The reliability of industrial automation systems heavily depends on the correctness of Programmable Logic Controller (PLC) programs, which are often written in Structured Text (ST). While Large Language Models (LLMs) have shown promise in automating test generation for mainstream programming languages, their effectiveness for the syntactically strict ST language remains underexplored. This thesis presents a systematic empirical evaluation of three state-of-the-art LLMs—GPT-4o, Gemini 2.5 Pro, and Claude Sonnet 4.5—for generating ST unit tests. We examine three prompting strategies: Natural Language (NL), Code Language (CL), and Chain-of-Thought (CoT), across a curated set of 11 ST function blocks. The quality of the generated tests is assessed using Compilation Success Rate (CSR), Statement Coverage (SC), and Branch Coverage (BC). In the zero-shot setting, Claude Sonnet 4.5 achieves the highest CSR, while Gemini 2.5 Pro consistently delivers the best statement and branch coverage, particularly under CL prompts. By incorporating a one-shot CL prompt, all models exhibit substantial improvements—most notably GPT-4o, whose CSR increases from 45.45% to 90.91%, with substantial gains in both SC and BC. To further contextualize these findings, we compare GPT-4o’s one-shot results with PLCAutoTester, a state-ofthe- art ST unit test generation tool, on an additional benchmark dataset. While LLMgenerated tests approach competitive coverage levels, PLCAutoTester maintains significantly higher and more stable coverage across programs. This study provides the first comprehensive benchmark of modern LLMs for ST unit testing, highlighting their strengths, limitations, and improvements through one-shot prompting, and positioning their performance relative to specialized automated testing tools in industrial automation.

42 ENGINEERING↗
DOE OSTI2025

Electron-Proton Scattering Event Generation using Structured Tokenization

Recent work such as Omnijet-$\alpha$ has demonstrated that effective tokenization combined with transformer-based architectures can produce effective foundation models for jet physics. While tokenization may help models capture generalizable event characteristics, it also introduces discretization errors that may compromise the precision required for downstream physics analyses. As the number and complexity of the particle features grow, these errors are likely to grow proportionally. In this study, we investigate new tokenization strategies to improve the application of generative transformer models to \textsc{Pythia8} simulations of electron-proton scattering at the Electron-Ion Collider. Specifically, we propose a feature-based structured tokenization approach that utilizes multiple tokens per particle, improving expressivity, while reducing the total number of unique tokens needed. We evaluate this method against grid-based binning, K-means clustering, and vector-quantized variational auto-encoders on the event simulations. Our results show that feature-based structured tokenization reduces discretization error, leading to more accurate generative modeling of particle-level events.

Goldenberg, Steven [Thomas Jefferson National Acce↗
DOE OSTI2025

Electron-Proton Scattering Event Generation using Structured Tokenization

Recent work such as Omnijet-$\alpha$ has demonstrated that effective tokenization combined with transformer-based architectures can produce effective foundation models for jet physics. While tokenization may help models capture generalizable event characteristics, it also introduces discretization errors that may compromise the precision required for downstream physics analyses. As the number and complexity of the particle features grow, these errors are likely to grow proportionally. In this study, we investigate new tokenization strategies to improve the application of generative transformer models to \textsc{Pythia8} simulations of electron-proton scattering at the Electron-Ion Collider. Specifically, we propose a feature-based structured tokenization approach that utilizes multiple tokens per particle, improving expressivity, while reducing the total number of unique tokens needed. We evaluate this method against grid-based binning, K-means clustering, and vector-quantized variational auto-encoders on the event simulations. Our results show that feature-based structured tokenization reduces discretization error, leading to more accurate generative modeling of particle-level events.

Goldenberg, Steven [Thomas Jefferson National Acce↗
DOE OSTI2020

Origin of the multiphoton-regime harmonic-generation plateau structure

A physical interpretation is provided for the formation of the multiphoton-regime plateau feature in the spectra of nonlinear and correlated process of high-order harmonic generation (HHG) of two-active-electron atoms interacting with an intense linearly polarized laser field. While in the strong-field tunneling regime the plateau feature is well known to be due to rescattering effects of the freed electron, its counterpart in the multiphoton regime is due to atomic resonance effects involving both singly excited states and doubly excited states. Here, we propose a strategy to uncover which kind of these states are responsible for this phenomenon. By studying the sensitivity of HHG to the initial state in helium, in this work we show that this multiphoton-regime plateau structure mostly originates from singly excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗