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Rocket-Plume Spectroscopy Simulation for Hydrocarbon-Fueled Rocket Engines

The UV-Vis spectroscopic system for plume diagnostics monitors rocket engine health by using several analytical tools developed at Stennis Space Center (SSC), including the rocket plume spectroscopy simulation code (RPSSC), to identify and quantify the alloys from the metallic elements observed in engine plumes. Because the hydrocarbon-fueled rocket engine is likely to contain C2, CO, CH, CN, and NO in addition to OH and H2O, the relevant electronic bands of these molecules in the spectral range of 300 to 850 nm in the RPSSC have been included. SSC incorporated several enhancements and modifications to the original line-by-line spectral simulation computer program implemented for plume spectral data analysis and quantification in 1994. These changes made the program applicable to the Space Shuttle Main Engine (SSME) and the Diagnostic Testbed Facility Thruster (DTFT) exhaust plume spectral data. Modifications included updating the molecular and spectral parameters for OH, adding spectral parameter input files optimized for the 10 elements of interest in the spectral range from 320 to 430 nm and linking the output to graphing and analysis packages. Additionally, the ability to handle the non-uniform wavelength interval at which the spectral computations are made was added. This allowed a precise superposition of wavelengths at which the spectral measurements have been made with the wavelengths at which the spectral computations are done by using the line-by-line (LBL) code. To account for hydrocarbon combustion products in the plume, which might interfere with detection and quantification of metallic elements in the spectral region of 300 to 850 nm, the spectroscopic code has been enhanced to include the carbon-based combustion species of C2, CO, and CH. In addition, CN and NO have spectral bands in 300 to 850 nm and, while these molecules are not direct products of hydrocarbon-oxygen combustion systems, they can show up if nitrogen or a nitrogen compound is present as an impurity in the propellants and/or these can form in the boundary layer as a result of interaction of the hot plume with the atmosphere during the ground testing of engines. Ten additional electronic band systems of these five molecules have been included into the code. A comprehensive literature search was conducted to obtain the most accurate values for the molecular and the spectral parameters, including Franck-Cordon factors and electronic transition moments for all ten band systems. For each elemental transition in the RPSSC, six spectral parameters - Doppler broadened line width at half-height, pressure-broadened line width at half-height, electronic multiplicity of the upper state, electronic term energy of the upper state, Einstein transition probability coefficient, and the atomic line center - are required. Input files have been created for ten elements of Ni, Fe, Cr, Co, Cu, Ca, Mn, Al, Ag, and Pd, which retain only relatively moderate to strong transitions in 300 to 430 nm spectral range for each element. The number of transitions in the input files is 68 for Ni; 148 for Fe; 6 for Cr; 87 for Co; 1 for Ca; 3 for Mn; 2 each for Cu, Al, and Ag; and 11 for Pd.

Tejwani, Gopal D.

Operation of the helicopter antenna radiation prediction code

HARP is a front end as well as a back end for the AMC and NEWAIR computer codes. These codes use the Method of Moments (MM) and the Uniform Geometrical Theory of Diffraction (UTD), respectively, to calculate the electromagnetic radiation patterns for antennas on aircraft. The major difficulty in using these codes is in the creation of proper input files for particular aircraft and in verifying that these files are, in fact, what is intended. HARP creates these input files in a consistent manner and allows the user to verify them for correctness using sophisticated 2 and 3D graphics. After antenna field patterns are calculated using either MM or UTD, HARP can display the results on the user's screen or provide hardcopy output. Because the process of collecting data, building the 3D models, and obtaining the calculated field patterns was completely automated by HARP, the researcher's productivity can be many times what it could be if these operations had to be done by hand. A complete, step by step, guide is provided so that the researcher can quickly learn to make use of all the capabilities of HARP.

Braeden, E. W.

Automation of the CFD Process on Distributed Computing Systems

A script system was developed to automate and streamline portions of the CFD process. The system was designed to facilitate the use of CFD flow solvers on supercomputer and workstation platforms within a parametric design event. Integrating solver pre- and postprocessing phases, the fully automated ADTT script system marshalled the required input data, submitted the jobs to available computational resources, and processed the resulting output data. A number of codes were incorporated into the script system, which itself was part of a larger integrated design environment software package. The IDE and scripts were used in a design event involving a wind tunnel test. This experience highlighted the need for efficient data and resource management in all parts of the CFD process. To facilitate the use of CFD methods to perform parametric design studies, the script system was developed using UNIX shell and Perl languages. The goal of the work was to minimize the user interaction required to generate the data necessary to fill a parametric design space. The scripts wrote out the required input files for the user-specified flow solver, transferred all necessary input files to the computational resource, submitted and tracked the jobs using the resource queuing structure, and retrieved and post-processed the resulting dataset. For computational resources that did not run queueing software, the script system established its own simple first-in-first-out queueing structure to manage the workload. A variety of flow solvers were incorporated in the script system, including INS2D, PMARC, TIGER and GASP. Adapting the script system to a new flow solver was made easier through the use of object-oriented programming methods. The script system was incorporated into an ADTT integrated design environment and evaluated as part of a wind tunnel experiment. The system successfully generated the data required to fill the desired parametric design space. This stressed the computational resources required to compute and store the information. The scripts were continually modified to improve the utilization of the computational resources and reduce the likelihood of data loss due to failures. An ad-hoc file server was created to manage the large amount of data being generated as part of the design event. Files were stored and retrieved as needed to create new jobs and analyze the results. Additional information is contained in the original.

Tejnil, Ed

Manual for Getdata Version 3.1: a FORTRAN Utility Program for Time History Data

This report documents version 3.1 of the GetData computer program. GetData is a utility program for manipulating files of time history data, i.e., data giving the values of parameters as functions of time. The most fundamental capability of GetData is extracting selected signals and time segments from an input file and writing the selected data to an output file. Other capabilities include converting file formats, merging data from several input files, time skewing, interpolating to common output times, and generating calculated output signals as functions of the input signals. This report also documents the interface standards for the subroutines used by GetData to read and write the time history files. All interface to the data files is through these subroutines, keeping the main body of GetData independent of the precise details of the file formats. Different file formats can be supported by changes restricted to these subroutines. Other computer programs conforming to the interface standards can call the same subroutines to read and write files in compatible formats.

Maine, Richard E.

Program Finds Minimal Cut Sets

CUTSETS computer program identifies all minimal cut sets for given node. Software package contains subprograms that solve for minimal cut sets of fault trees and digraphs by use of object-oriented programming techniques. Cut-set codes used to solve graph models for reliability analysis and identify potential single-point failures in modeled system. Includes utility subprogram that converts popular COD-format diagraph-model-description files into text input files suitable for use with other CUT-SETS subprograms. FEAT (MSC-21873) and FIRM (MSC-21860). Written in C language.

Iverson, D. L.

Blurring the Inputs: A Natural Language Approach to Sensitivity Analysis

To document model parameter uncertainties and to automate sensitivity analyses for numerical simulation codes, a natural-language-based method to specify tolerances has been developed. With this new method, uncertainties are expressed in a natural manner, i.e., as one would on an engineering drawing, namely, 5.25 +/- 0.01. This approach is robust and readily adapted to various application domains because it does not rely on parsing the particular structure of input file formats. Instead, tolerances of a standard format are added to existing fields within an input file. As a demonstration of the power of this simple, natural language approach, a Monte Carlo sensitivity analysis is performed for three disparate simulation codes: fluid dynamics (LAURA), radiation (HARA), and ablation (FIAT). Effort required to harness each code for sensitivity analysis was recorded to demonstrate the generality and flexibility of this new approach.

Kleb, William L.

Application of a Comprehensive Analytical Model of Rotor Aerodynamics and Dynamics (CAMRAD) to the McDonnell Douglas AH-64A helicopter

A model of the AH-64A helicopter was generated in a Comprehensive Analytical Model of Rotorcraft Aerodynamics and Dynamics (CAMRAD) in an effort to validate its analytical capabilities for modeling a current advanced Army helicopter. The initial phase of the effort involved the generation of CAMRAD input files necessary for the complete aerodynamic, structural, and dynamic definition of the production AH-64A helicopter. The input files were checked by making comparisons of CAMRAD full helicopter trim and main rotor blade natural frequency predictions with those of full helicopter trim program, Blade Element Trim (BETRIM), and dynamic analysis code, Dynamic Analysis Research Tool (DART), respectively. The main thrust concerned the application of the AH-64A CAMRAD model thus developed and verified for main rotor blade structural loads predictions and comparison with DART analytical results. The investigation provided insight not only into the usefulness of CAMRAD for the AH-64A performance and dynamics prediction, but also into the limitations of the program for modeling advanced rotor and fuselage systems. The model development effort is discussed, the results of the CAMRAD correlation studies presented, and some general conclusions are offered on the applicability of CAMRAD for rotor aeroelastic loads prediction for current and future rotorcraft configurations.

Callahan, Cynthia B.

Control And Optimization Modular Modeling Application For Nuclear Deployment

The purpose of the COMMAND code is to provide a flexible, scalable tool for use in developing, integrating, and testing the technologies necessary for achieving autonomous operations of advanced nuclear reactors. The code enables users to efficiently implement custom simulations and experiments by combining key methods from different software modules. These modules are focused on: modeling and simulation tools, such as nuclear simulation tools used for high-fidelity modeling (e.g., Reactor Excursion and Leak Analysis Program [RELAP5-3D] and Monte Carlo N-Particle [MCNP]); machine learning and optimization tools (e.g., anomaly detection and data-driven modeling techniques); advanced control in its digital, high-performance, and supervisory control forms (e.g., proportional integral derivative (PID) control and model predictive control (MPC); and integration with hardware through industrial communication protocols. To ensure flexibility and scalability, COMMAND was designed to be both modular—the software “pieces” all inherit from generic building blocks and can be combined and connected to create complicated simulations—and high performing—designed for parallel processing, enabling simulations and experiments to take advantage of multi-core computers, servers, and nodes. The code is written in the Python programming language due to the language's popularity, active community, and open-source and cross-platform nature. Maintaining consistency with other simulation tools used within the nuclear energy community, users implement simulations and experiments through text input files, which define components, parameters, connections, etc., through lines of text. Given that COMMAND is written in Python, these input files are native Python scripts, and so use the standard Python structure and formatting. This also enables users to take advantage of Python's extensive package library to develop custom capabilities for their specific use cases.

Faber, Jacob [Idaho National Laboratory (INL), Ida

Integrase-on-Demand

SAND2025-07449O Integrase-on-Demand is a software tool that allows users to identify regions in genomic sequences where genetic material can be integrated with high probability. It uses a database of integrases and their DNA attachment sites to search against any genomic sequence, producing a list of open sites, the integrase sequence, and the source of the genomic island. The program requires MASH software to be available on the system. It consists of a main script and a precomputed input file, with a taxonomy mode that searches closely related genomes and a search mode that looks for identical attachment site matches in the integrase/attachment input file. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Williams, Kelly [Sandia National Lab. (SNL-CA), Li

Generalized three-dimensional simulation of ferruled coupled-cavity traveling-wave-tube dispersion and impedance characteristics

The frequency-phase dispersion and Pierce on-axis interaction impedance of a ferruled, coupled-cavity, traveling-wave tube (TWT), slow-wave circuit were calculated using the three-dimensional simulation code Micro-SOS. The utilization of the code to reduce costly and time-consuming experimental cold tests is demonstrated by the accuracy achieved in calculating these parameters. A generalized input file was developed so that ferruled coupled-cavity TWT slow-wave circuits of arbitrary dimensions could be easily modeled. The practicality of the generalized input file was tested by applying it to the ferruled coupled-cavity slow-wave circuit of the Hughes Aircraft Company model 961HA TWT and by comparing the results with experimental results.

Maruschek, Joseph W.

A procedure for automating CFD simulations of an inlet-bleed problem

A procedure was developed to improve the turn-around time for computational fluid dynamics (CFD) simulations of an inlet-bleed problem involving oblique shock-wave/boundary-layer interactions on a flat plate with bleed into a plenum through one or more circular holes. This procedure is embodied in a preprocessor called AUTOMAT. With AUTOMAT, once data for the geometry and flow conditions have been specified (either interactively or via a namelist), it will automatically generate all input files needed to perform a three-dimensional Navier-Stokes simulation of the prescribed inlet-bleed problem by using the PEGASUS and OVERFLOW codes. The input files automatically generated by AUTOMAT include those for the grid system and those for the initial and boundary conditions. The grid systems automatically generated by AUTOMAT are multi-block structured grids of the overlapping type. Results obtained by using AUTOMAT are presented to illustrate its capability.

Chyu, Wei J.

ExaCA grain structure predictions for laser powder bed fusion processing

This dataset contains simulated cross-sections of laser powder bed fusion grain structures produced using the microstructure model ExaCA, in turn using time-temperature history data produced using the heat transport model AdditiveFOAM. These predictions show the grain structure using various permutations of hatch spacing and nucleation density. Also contained in the dataset are the input files necessary to reproduce the results. AdditiveFOAM (https://github.com/ORNL/AdditiveFOAM) and ExaCA (https://github.com/LLNL/ExaCA), both open source software, are required to reproduce the results in this dataset using the given input files. This DOI was updated 12/09/2025.

36 MATERIALS SCIENCE

Physics and Components syntax to enable a systems-based approach to multiphysics

Simulations in MOOSE have traditionally used kernel and boundary condition classes to describe the equations. Downstream applications leveraged a system called Actions to define a pre-packaged discretization of the equations they solve. Unfortunately, the Action base class was very limited, and most applications implemented the same concepts in their Actions. This led to an increased maintenance burden and a reduction in coupling opportunities, save for the use of MultiApps which renders each input mostly independent. With the introduction of multi-system capabilities in MOOSE, there is growing interest in defining entire simulations of complex multiphysics systems in a single input file. By introducing a new Physics system, with its dedicated syntax and a new base class providing wide-ranging capabilities, we are now able to define multiple equations in a single input file in a compact and user-friendly way. With new interactions between Physics and the Component system, these equations can be defined on each component of a complex system. In this talk, we will present the capabilities of these new systems, their interactions, and how to define complex systems multiphysics simulations with Physics and Components.

22 - GENERAL STUDIES OF NUCLEAR REACTORS

Thrust Chamber Modeling Using Navier-Stokes Equations: Code Documentation and Listings

A copy of the PHOENICS input files and FORTRAN code developed for the modeling of thrust chambers is given. These copies are contained in the Appendices. The listings are contained in Appendices A through E. Appendix A describes the input statements relevant to thrust chamber modeling as well as the FORTRAN code developed for the Satellite program. Appendix B describes the FORTRAN code developed for the Ground program. Appendices C through E contain copies of the Q1 (input) file, the Satellite program, and the Ground program respectively.

Daley, P. L.

Data from "Deep Potential Molecular Dynamics Simulations of Low-Temperature Plasma-Surface Interactions"

Data and input files related to the paper "Deep Potential Molecular Dynamics Simulations of Low-Temperature Plasma-Surface Interactions" (https://doi.org/10.1116/6.0004027). This includes the final DP model used in all simulations, training data set, example input files to run DeepMD (with LAMMPS), and data tables summarizing the results obtained from the simulations.

machine learning models

Data From: "Warming and snow loss increase reliance on old groundwater in a Colorado River headwater"

This repository contains the data and code associated with the paper titled "Warming and snow loss increase reliance on old groundwater in a Colorado River headwater," published in Nature Geoscience, 2026. This study seeks to answer how various ages of groundwater interact with mountainous streamflow in mountainous headwaters such as the East River. It includes various model-data processing scripts, primarily for ParFlow-CLM analysis of simulated water years 2015-2021, and two numerical warming experiments (+2.5 and +4.0 degrees C), including run scripts, forcing scripts, and post-processing, as well as comparison to observation datasets, detailed below. This data requires the use of R (.r, .rmd), Python (.py), Jupyter Notebook or Jupyter Lab (.ipynb), ParFLOW-CLM, EcoSLIM. Further information on the use of all file formats mentioned below (e.g. .tff. .nc) are provided within the associated scripts and directory where the files are located. Contents & Usage ASO/: ​​Contains the bash and python scripts used to convert airborne snow observatory (ASO) data (ASO, 2023) in various data formats (georeferenced tiff file, NetCDF, UTM, and to latitude/longitude) then regrided to the ParFlow equivalent grid. Output data are in regrid_regll_data.zip and subsequently visualized and analyzed in plot_and_compare.py for Supplementary Figures A14 and A15. The wksht_ASO_comparison.xlsx spreadsheet is used to calculate the data for Supplementary Figure A16. EcoSLIM/: Contains the scripts and input files to run the EcoSLIM particle tracking simulations (/run_scripts) and the post-processing python script (/plot_scripts/eco_agedist_plots.ipynb). Jasechko et al./: Contains the jupyter notebook (Extract_Elevation.ipynb) to determine the outlet elevations of the 260 watersheds used in Jasechko et al. (2016), and the corresponding table, Table_S1_Watersheds_alt.csv. Used to create Supplementary Information Figure A2. PLM_Wells/: Contains the QA/QC-ed groundwater level time series of the PLM-1 and PLM-6 Monitoring Wells from Faybishenko et al. (2023), reformatted to water years used for Supplementary Figures A19 and and A20. ParFlow/: Contains the input files and run scripts to run ParFlow-CLM (/run_scripts), the python and tool command language (Tcl) scripts to create and distribute the ParFlow forcing simulation files (/forcing), and various scripts and intermediary files to analyze the model outputs (/post_process). SQUIRE/: Contains the processing scripts and intermediary files for the Surface QUantitatIve pRecipitation Estimation (SQUIRE) data (Grover, 2023) used to generate Supplementary Figure A18. USGS_Streamflow/: Contains the raw and gap-filled United States Geological Survey streamflow data (U.S. Geological Survey, 2026) used at the Almont station (site number 09112500). Gap-filling is performed in the R script with data from the Taylor station (site number 09110000). (/USGS_09112500_EAST_RIVER_AT_ALMONT_GAP_FILLED/code_almont_streamflow_gap_fill.Rmd). discharge/: Contains the gap-filled discharge data at the Watershed Function SFA East River pumphouse site (Newcomer et al., 2022) used to generate Supplementary Figure A13 and to compute hourly Nash-Sutcliffe model efficiency coefficients (NSE) in Table A4. snotel_and_flux_tower/: Contains the snow telemetry data (U.S. Department of Agriculture, 2024) from the Butte (site ID 380) and Schofield (site ID 737) stations, reformatted by water year, accessed with the snotelr R package. Used to create Supplementary Figure A17. Also contains the flux tower observational data (FluxTower_Pumphouse_ESS-DIVE.ET_only.h.txt) from Ryken et al. (2022) and sap flux transpiration data (MaxB_Transpiration_5Sites.daily_sums.h.txt) from Ryken (2021), used to create Supplementary Figures A22 and A23, respectively. Raw EcoSLIM model outputs are in excess of 24TB, and are stored on National Energy Research Scientific Computing Center (NERSC) and publicly available via the external link provided in the paper.

atmospheric warming

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE

SaS4D Home Team UI (SaS4D-HT-UI) v1.0

The SaS4D Home Team UI (python) is a software to view and interact with different layers of 3D geometries and generate usable MCNP-style input file. It is used by the remote Home Team in providing guidance and building models of environments they have never seen in order to investigate threat object discovered at the Working Point. The UI visualizes a colorized mesh, a semantic labelled mesh, and a semantic labelled probability mesh of the scanned environment as well as individual water-tight material-labeled objects. It allows for manipulation and re-processing of these objects. The UI also contains measurement tools to facilitate better MCNP input file generation in the manipulation workflow. The software is a key component in ensuring the Home Team has prompt awareness of the Working Point.

Chen, Xin