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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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NASA NTRS2004

Chemistry Modeling for Aerothermodynamics and TPS

Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. The study of the highly nonequilibrium rotational distribution of nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence the rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into a methane containing atmosphere. A study of the etching of Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

Wang, Dun-You↗

NASA NTRS2005

Chemistry Modeling for Aerothermodynamics and TPS

Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. Study of the highly nonequilibrium rotational distribution of a nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into an atmosphere containing methane. A study of the etching of a Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

Wang, Dunyou↗

NASA NTRS1990

Cumulative reports and publications through December 31, 1989

A complete list of reports from the Institute for Computer Applications in Science and Engineering (ICASE) is presented. The major categories of the current ICASE research program are: numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; control and parameter identification problems, with emphasis on effectual numerical methods; computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; computer systems and software, especially vector and parallel computers, microcomputers, and data management. Since ICASE reports are intended to be preprints of articles that will appear in journals or conference proceedings, the published reference is included when it is available.

Source record↗

NASA NTRS1983

Cumulative reports and publications through 31 December 1983

All reports for the calendar years 1975 through December 1983 are listed by author. Since ICASE reports are intended to be preprints of articles for journals and conference proceedings, the published reference is included when available. Thirteen older journal and conference proceedings references are included as well as five additional reports by ICASE personnel. Major categories of research covered include: (1) numerical methods, with particular emphasis on the development and analysis of basic algorithms; (2) computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; and (3) computer systems and software, especially vector and parallel computers, microcomputers, and data management.

Source record↗

NASA NTRS1989

Chemical calculations on Cray computers

The influence of recent developments in supercomputing on computational chemistry is discussed with particular reference to Cray computers and their pipelined vector/limited parallel architectures. After reviewing Cray hardware and software the performance of different elementary program structures are examined, and effective methods for improving program performance are outlined. The computational strategies appropriate for obtaining optimum performance in applications to quantum chemistry and dynamics are discussed. Finally, some discussion is given of new developments and future hardware and software improvements.

Taylor, Peter R.↗

NASA NTRS1989

Chemical calculations on Cray computers

Taylor, Peter R.↗

NASA NTRS2021

Harmonized Emissions Component (HEMCO) 3.0 as a Versatile Emissions Component for Atmospheric Models: Application in the GEOS-Chem, NASA GEOS, WRF-GC, CESM2, NOAA GEFS-Aerosol, and NOAA UFS Models

Emissions are a central component of atmospheric chemistry models. The Harmonized Emissions Component (HEMCO) is a software component for computing emissions from a user-selected ensemble of emission inventories and algorithms. It allows users to re-grid, combine, overwrite, subset, and scale emissions from different inventories through a configuration file and with no change to the model source code. The configuration file also maps emissions to model species with appropriate units. HEMCO can operate in offline stand-alone mode, but more importantly it provides an online facility for models to compute emissions at runtime. HEMCO complies with the Earth System Modeling Framework (ESMF) for portability across models. We present a new version here, HEMCO 3.0, that features an improved three-layer architecture to facilitate implementation into any atmospheric model and improved capability for calculating emissions at any model resolution including multiscale and unstructured grids. The three-layer architecture of HEMCO 3.0 includes (1) the Data Input Layer that reads the configuration file and accesses the HEMCO library of emission inventories and other environmental data, (2) the HEMCO Core that computes emissions on the user-selected HEMCO grid, and (3) the Model Interface Layer that re-grids (if needed) and serves the data to the atmospheric model and also serves model data to the HEMCO Core for computing emissions dependent on model state (such as from dust or vegetation). The HEMCO Core is common to the implementation in all models, while the Data Input Layer and the Model Interface Layer are adaptable to the model environment. Default versions of the Data Input Layer and Model Interface Layer enable straightforward implementation of HEMCO in any simple model architecture, and options are available to disable features such as re-gridding that may be done by independent couplers in more complex architectures. The HEMCO library of emission inventories and algorithms is continuously enriched through user contributions so that new inventories can be immediately shared across models. HEMCO can also serve as a general data broker for models to process input data not only for emissions but for any gridded environmental datasets. We describe existing implementations of HEMCO 3.0 in (1) the GEOS-Chem “Classic” chemical transport model with shared-memory infrastructure, (2) the high-performance GEOS-Chem (GCHP) model with distributed-memory architecture, (3) the NASA GEOS Earth System Model (GEOS ESM), (4) the Weather Research and Forecasting model with GEOS-Chem (WRF-GC), (5) the Community Earth System Model Version 2 (CESM2), and (6) the NOAA Global Ensemble Forecast System – Aerosols (GEFS-Aerosols), as well as the planned implementation in the NOAA Unified Forecast System (UFS). Implementation of HEMCO in CESM2 contributes to the Multi-Scale Infrastructure for Chemistry and Aerosols (MUSICA) by providing a common emissions infrastructure to support different simulations of atmospheric chemistry across scales.

Haipeng Lin↗

NASA NTRS1996

Parallel-Processing Test Bed For Simulation Software

Second-generation Hypercluster computing system is multiprocessor test bed for research on parallel algorithms for simulation in fluid dynamics, electromagnetics, chemistry, and other fields with large computational requirements but relatively low input/output requirements. Built from standard, off-shelf hardware readily upgraded as improved technology becomes available. System used for experiments with such parallel-processing concepts as message-passing algorithms, debugging software tools, and computational steering. First-generation Hypercluster system described in "Hypercluster Parallel Processor" (LEW-15283).

Blech, Richard↗

NASA NTRSDate not supplied

Overview of Ablative TPS Modeling at NASA Ames

Over the past decade, NASA has invested in efforts to build predictive thermal protection system (TPS) material models from the micro-scale to the macro-scale. To complement the mission design cycle process and reduce the need for extensive testing, NASA is developing modeling and simulation tools that enable characterizing material properties and response to hot plasma experienced during atmospheric entry. Traditional material response and ablation modeling tools, such as the heritage code FIAT, and its multidimensional siblings, TITAN and 3dFIAT, are being complemented with newly developed software such as Icarus and PATO. Both of these programs are three-dimensional, finite-volume solvers that use unstructured meshes and 21st century programming paradigms to allow for efficient parallel simulations. FIAT and Icarus are also used for TPS sizing purposes. Today, these traditional tools are being supplemented with computational materials models at the atomistic level. The scales of interest range from computational chemistry (Density Functional Theory [DFT]), to atomistic simulations (Molecular Dynamics [MD]), to the microscale with the Porous Microstructure Analysis (PuMA) software that was recently awarded the 2022 NASA Software of the Year award. Finally, thermo-structural modeling is also of interest to the TPS Materials branch and done using commercial tools such as MSC MARC, MENTAT, NASTRAN and PATRAN. The present talk will also link the use of these computational tools to current NASA missions and projects associated with challenging and complex vehicles entries/reentries.

materials modeling↗

NASA NTRS1995

CARES/LIFE Software Commercialization

The NASA Lewis Research Center has entered into a letter agreement with BIOSYM Technologies Inc. (now merged with Molecular Simulations Inc. (MSI)). Under this agreement, NASA will provide a developmental copy of the CARES/LIFE computer program to BIOSYM for evaluation. This computer code predicts the time-dependent reliability of a thermomechanically loaded component. BIOSYM will become familiar with CARES/LIFE, provide results of computations useful in validating the code, evaluate it for potential commercialization, and submit suggestions for improvements or extensions to the code or its documentation. If BIOSYM/Molecular Simulations reaches a favorable evaluation of CARES/LIFE, NASA will enter into negotiations for a cooperative agreement with BIOSYM/Molecular Simulations to further develop the code--adding features such as a user-friendly interface and other improvements. This agreement would give BIOSYM intellectual property rights in the modified codes, which they could protect and then commercialize. NASA would provide BIOSYM with the NASA-developed source codes and would agree to cooperate with BIOSYM in further developing the code. In return, NASA would receive certain use rights in the modified CARES/LIFE program. Presently BIOSYM Technologies Inc. has been involved with integration issues concerning its merger with Molecular Simulations Inc., since both companies used to compete in the computational chemistry market, and to some degree, in the materials market. Consequently, evaluation of the CARES/LIFE software is on hold for a month or two while the merger is finalized. Their interest in CARES continues, however, and they expect to get back to the evaluation by early November 1995.

Source record↗

NASA NTRS2012

Compositional Effects on Nickel-Base Superalloy Single Crystal Microstructures

Fourteen nickel-base superalloy single crystals containing 0 to 5 wt% chromium (Cr), 0 to 11 wt% cobalt (Co), 6 to 12 wt% molybdenum (Mo), 0 to 4 wt% rhenium (Re), and fixed amounts of aluminum (Al) and tantalum (Ta) were examined to determine the effect of bulk composition on basic microstructural parameters, including gamma' solvus, gamma' volume fraction, volume fraction of topologically close-packed (TCP) phases, phase chemistries, and gamma - gamma'. lattice mismatch. Regression models were developed to describe the influence of bulk alloy composition on the microstructural parameters and were compared to predictions by a commercially available software tool that used computational thermodynamics. Co produced the largest change in gamma' solvus over the wide compositional range used in this study, and Mo produced the largest effect on the gamma lattice parameter and the gamma - gamma' lattice mismatch over its compositional range, although Re had a very potent influence on all microstructural parameters investigated. Changing the Cr, Co, Mo, and Re contents in the bulk alloy had a significant impact on their concentrations in the gamma matrix and, to a smaller extent, in the gamma' phase. The gamma phase chemistries exhibited strong temperature dependencies that were influenced by the gamma and gamma' volume fractions. A computational thermodynamic modeling tool significantly underpredicted gamma' solvus temperatures and grossly overpredicted the amount of TCP phase at 982 C. Furthermore, the predictions by the software tool for the gamma - gamma' lattice mismatch were typically of the wrong sign and magnitude, but predictions could be improved if TCP formation was suspended within the software program. However, the statistical regression models provided excellent estimations of the microstructural parameters based on bulk alloy composition, thereby demonstrating their usefulness.

MacKay, Rebecca A.↗

NASA NTRS2012

AdapChem

AdapChem software enables high efficiency, low computational cost, and enhanced accuracy on computational fluid dynamics (CFD) numerical simulations used for combustion studies. The software dynamically allocates smaller, reduced chemical models instead of the larger, full chemistry models to evolve the calculation while ensuring the same accuracy to be obtained for steady-state CFD reacting flow simulations. The software enables detailed chemical kinetic modeling in combustion CFD simulations. AdapChem adapts the reaction mechanism used in the CFD to the local reaction conditions. Instead of a single, comprehensive reaction mechanism throughout the computation, a dynamic distribution of smaller, reduced models is used to capture accurately the chemical kinetics at a fraction of the cost of the traditional single-mechanism approach.

Oluwole, Oluwayemisi O.↗

NASA NTRS1991

Computational modelling of polymers

Polymeric materials and polymer/graphite composites show a very diverse range of material properties, many of which make them attractive candidates for a variety of high performance engineering applications. Their properties are ultimately determined largely by their chemical structure, and the conditions under which they are processed. It is the aim of computational chemistry to be able to simulate candidate polymers on a computer, and determine what their likely material properties will be. A number of commercially available software packages purport to predict the material properties of samples, given the chemical structures of their constituent molecules. One such system, Cerius, has been in use at LaRC. It is comprised of a number of modules, each of which performs a different kind of calculation on a molecule in the programs workspace. Particularly, interest is in evaluating the suitability of this program to aid in the study of microcrystalline polymeric materials. One of the first model systems examined was benzophenone. The results of this investigation are discussed.

Celarier, Edward A.↗

NASA NTRS2018

GMI-IPS: Python Processing Software for Aircraft Campaigns

NASA's Atmospheric Tomography Mission (ATom) seeks to understand the impact of anthropogenic air pollution on gases in the Earth's atmosphere. Four flight campaigns are being deployed on a seasonal basis to establish a continuous global-scale data set intended to improve the representation of chemically reactive gases in global atmospheric chemistry models. The Global Modeling Initiative (GMI), is creating chemical transport simulations on a global scale for each of the ATom flight campaigns. To meet the computational demands required to translate the GMI simulation data to grids associated with the flights from the ATom campaigns, the GMI ICARTT Processing Software (GMI-IPS) has been developed and is providing key functionality for data processing and analysis in this ongoing effort. The GMI-IPS is written in Python and provides computational kernels for data interpolation and visualization tasks on GMI simulation data. A key feature of the GMI-IPS, is its ability to read ICARTT files, a text-based file format for airborne instrument data, and extract the required flight information that defines regional and temporal grid parameters associated with an ATom flight. Perhaps most importantly, the GMI-IPS creates ICARTT files containing GMI simulated data, which are used in collaboration with ATom instrument teams and other modeling groups. The initial main task of the GMI-IPS is to interpolate GMI model data to the finer temporal resolution (1-10 seconds) of a given flight. The model data includes basic fields such as temperature and pressure, but the main focus of this effort is to provide species concentrations of chemical gases for ATom flights. The software, which uses parallel computation techniques for data intensive tasks, linearly interpolates each of the model fields to the time resolution of the flight. The temporally interpolated data is then saved to disk, and is used to create additional derived quantities. In order to translate the GMI model data to the spatial grid of the flight path as defined by the pressure, latitude, and longitude points at each flight time record, a weighted average is then calculated from the nearest neighbors in two dimensions (latitude, longitude). Using SciPya's Regular Grid Interpolator, interpolation functions are generated for the GMI model grid and the calculated weighted averages. The flight path points are then extracted from the ATom ICARTT instrument file, and are sent to the multi-dimensional interpolating functions to generate GMI field quantities along the spatial path of the flight. The interpolated field quantities are then written to a ICARTT data file, which is stored for further manipulation. The GMI-IPS is aware of a generic ATom ICARTT header format, containing basic information for all flight campaigns. The GMI-IPS includes logic to edit metadata for the derived field quantities, as well as modify the generic header data such as processing dates and associated instrument files. The ICARTT interpolated data is then appended to the modified header data, and the ICARTT processing is complete for the given flight and ready for collaboration. The output ICARTT data adheres to the ICARTT file format standards V1.1. The visualization component of the GMI-IPS uses Matplotlib extensively and has several functions ranging in complexity. First, it creates a model background curtain for the flight (time versus model eta levels) with the interpolated flight data superimposed on the curtain. Secondly, it creates a time-series plot of the interpolated flight data. Lastly, the visualization component creates averaged 2D model slices (longitude versus latitude) with overlaid flight track circles at key pressure levels. The GMI-IPS consists of a handful of classes and supporting functionality that have been generalized to be compatible with any ICARTT file that adheres to the base class definition. The base class represents a generic ICARTT entry, only defining a single time entry and 3D spatial positioning parameters. Other classes inherit from this base class; several classes for input ICARTT instrument files, which contain the necessary flight positioning information as a basis for data processing, as well as other classes for output ICARTT files, which contain the interpolated model data. Utility classes provide functionality for routine procedures such as: comparing field names among ICARTT files, reading ICARTT entries from a data file and storing them in data structures, and returning a reduced spatial grid based on a collection of ICARTT entries. Although the GMI-IPS is compatible with GMI model data, it can be adapted with reasonable effort for any simulation that creates Hierarchical Data Format (HDF) files. The same can be said of its adaptability to ICARTT files outside of the context of the ATom mission. The GMI-IPS contains just under 30,000 lines of code, eight classes, and a dozen drivers and utility programs. It is maintained with GIT source code management and has been used to deliver processed GMI model data for the ATom campaigns that have taken place to date.

Damon, M. R.↗

NASA NTRSDate not supplied

TPSAS-NF1676L-17560-DND

There has been much work in the past few years updating direct simulation Monte Carlo (DSMC) algorithms and phenomenological models. Algorithmic advances[1] have allowed simulations to be run more efficiently reducing the time to solution as well as allowing simulations to be run at lower altitudes because of the increased efficiency. Improved phenomenological models have focused on chemistry[2, 3] and internal energy modes[4, 5] and have had a profound effect on DSMC simulations by way of expanded physical realism[6] and computational speed. The DAC software[7, 8] has been widely adopted and performs well the jobs it was designed to do, but upgrading DAC to take advantage of these modeling advances has proven difficult due to a lack of modularity in the code base. Agency investment in DSMC code development has been almost non-existent for the past two decades. DAC was developed in the 1990?s at LaRC and has seen little improvement since. However, NASA is currently (under the Hypersonics Entry, Descent and Landing program) investing in the possibility of a stand-alone code to incorporate recent developments to expand physical realism, time to solution, and expand the range of usefulness of DSMC (both in velocity space and altitude).

Derek S Liechty↗

NASA NTRS1997

A correlated ab initio study of the A2 pi <-- X2 sigma+ transition in MgCCH

The A2 pi <-- X2 sigma+ transition in MgCCH was studied with correlation consistent basis sets and single- and multireference correlation methods. The A2 pi excited state was characterized in detail; the x2 sigma+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of +162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.

Non-NASA Center↗

NASA NTRS1996

An ab initio benchmark study of the H + CO --> HCO reaction

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and multireference methods are compared and contrasted. The coupled cluster method RCCSD(T) was found to be in very good agreement with Davidson-corrected internally-contracted multireference configuration interaction (MRCI+Q). Second-order Moller-Plesset perturbation theory (MP2) was also employed. The estimated complete basis set (CBS) limits for the barrier height (in kcal/mol) for the five methods, including harmonic zero-point energy corrections, are MP2, 4.66; RCCSD, 4.78; RCCSD(T), 4.15; MRCI, 5.10; and MRCI+Q, 4.07. Similarly, the estimated CBS limits for the ergicity of the reaction are: MP2, -17.99; RCCSD, -13.34; RCCSD(T), -13.79; MRCI, -11.46; and MRCI+Q, -13.70. Additional basis set explorations for the RCCSD(T) method demonstrate that aug-cc-pVTZ sets, even with some functions removed, are sufficient to reproduce the CBS limits to within 0.1-0.3 kcal/mol.

NASA Discipline Exobiology↗

NASA NTRS2003

Scientific Visualization & Modeling for Earth Systems Science Education

Providing research experiences for undergraduate students in Earth Systems Science (ESS) poses several challenges at smaller academic institutions that might lack dedicated resources for this area of study. This paper describes the development of an innovative model that involves students with majors in diverse scientific disciplines in authentic ESS research. In studying global climate change, experts typically use scientific visualization techniques applied to remote sensing data collected by satellites. In particular, many problems related to environmental phenomena can be quantitatively addressed by investigations based on datasets related to the scientific endeavours such as the Earth Radiation Budget Experiment (ERBE). Working with data products stored at NASA's Distributed Active Archive Centers, visualization software specifically designed for students and an advanced, immersive Virtual Reality (VR) environment, students engage in guided research projects during a structured 6-week summer program. Over the 5-year span, this program has afforded the opportunity for students majoring in biology, chemistry, mathematics, computer science, physics, engineering and science education to work collaboratively in teams on research projects that emphasize the use of scientific visualization in studying the environment. Recently, a hands-on component has been added through science student partnerships with school-teachers in data collection and reporting for the GLOBE Program (GLobal Observations to Benefit the Environment).

Chaudhury, S. Raj↗