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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of continuum solvation models in detail and replace empirical terms with physical models in order to construct a minimally-empirical solvation model. Specifically, we derive solvent radii from the nonlocal dielectric response of the solvent from ab initio calculations, construct a closed-form and parameter-free weighted-density approximation for the free energy of the cavity formation, and employ a pair-potential approximation for the dispersion energy. We show that the resulting model with a single solvent-independent parameter: the electron density threshold (n{sub c}), and a single solvent-dependent parameter: the dispersion scale factor (s{sub 6}), reproduces solvation energies of organic molecules in water, chloroform, and carbon tetrachloride with RMS errors of 1.1, 0.6 and 0.5 kcal/mol, respectively. We additionally show that fitting the solvent-dependent s{sub 6} parameter to the solvation energy of a single non-polar molecule does not substantially increase these errors. Parametrization of this model for other solvents, therefore, requires minimal effort and is possible without extensive databases of experimental solvation free energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: A model study

The response to an electrostatic field is determined through simple model calculations, within both the restricted Hartree-Fock and density functional theory methods, for long, finite as well as infinite, periodic chains. The permanent dipole moment, μ{sub 0}, the polarizability, α, and the hyperpolarizabilities β and γ, calculated using a finite-field approach, are extensively analyzed. Our simple model allows for treatment of large systems and for separation of the properties into atomic and unit-cell contributions. That part of the response properties attributable to the terminations of the finite system change into delocalized current contributions in the corresponding infinite periodic system. Special emphasis is placed on analyzing the reasons behind the dramatic overestimation of the response properties found with density functional theory methods presently in common use.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2023

An Interface Specification for Urban Air Mobility Performance Models to Support Air Traffic Management Research

Performance modeling of Urban Air Mobility vehicles in support of Air Traffic Management research poses new challenges. These aircraft often rely on a combination of fixed-wing and rotorcraft performance capabilities to enable a new and still-evolving concept of high-volume operations in densely populated areas. These characteristics lead to variability in performance model format and functionality, complicating model development and leading to difficulties for users integrating the models into their applications. This paper describes an interface specification for performance models that is intended to help address this issue. The interface aims to support the core functionality of performance models while also providing the necessary flexibility to both model developers and users. The specification describes the required model documentation, required inputs to the model, and required outputs from the model in general terms that are adaptable to most programming languages. The utilization of an appropriate interface specification will support the development of an Urban Air Mobility performance model database and help to improve interoperability of these models for a broad array of user applications.

Trajectory Prediction↗
NASA NTRS2023

An Interface Specification for Urban Air Mobility Performance Models to Support Air Traffic Management Research

Performance modeling of Urban Air Mobility vehicles in support of Air Traffic Management research poses new challenges. These aircraft often rely on a combination of fixed-wing and rotorcraft performance capabilities to enable a new and still-evolving concept of high-volume operations in densely populated areas. These characteristics lead to variability in performance model format and functionality, complicating model development and leading to difficulties for users integrating the models into their applications. This paper describes an interface specification for performance models that is intended to help address this issue. The interface aims to support the core functionality of performance models while also providing the necessary flexibility to both model developers and users. The specification describes the required model documentation, required inputs to the model, and required outputs from the model in general terms that are adaptable to most programming languages. The utilization of an appropriate interface specification will support the development of an Urban Air Mobility performance model database and help to improve interoperability of these models for a broad array of user applications.

Trajectory Prediction↗
DOE OSTI2014

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study

We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Structure of AgI-doped Ge-In-S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculations

We report an investigation of the structure and vibrational modes of Ge-In-S-AgI bulk glasses using X-ray diffraction, EXAFS spectroscopy, Reverse Monte-Carlo (RMC) modelling, Raman spectroscopy, and density functional theoretical (DFT) calculations. The combination of these techniques made it possible to elucidate the short- and medium-range structural order of these glasses. Data interpretation revealed that the AgI-free glass structure is composed of a network where GeS{sub 4/2} tetrahedra are linked with trigonal InS{sub 3/2} units; S{sub 3/2}Ge-GeS{sub 3/2} ethane-like species linked with InS{sub 4/2}{sup -} tetrahedra form sub-structures which are dispersed in the network structure. The addition of AgI into the Ge-In-S glassy matrix causes appreciable structural changes, enriching the Indium species with Iodine terminal atoms. The existence of trigonal species InS{sub 2/2}I and tetrahedral units InS{sub 3/2}I{sup -} and InS{sub 2/2}I{sub 2}{sup -} is compatible with the EXAFS and RMC analysis. Their vibrational properties (harmonic frequencies and Raman activities) calculated by DFT are in very good agreement with the experimental values determined by Raman spectroscopy. - Graphical abstract: Experiment (XRD, EXAFS, RMC, Raman scattering) and density functional calculations are employed to study the structure of AgI-doped Ge-In-S glasses. The role of mixed structural units as illustrated in the figure is elucidated. Highlights: Black-Right-Pointing-Pointer Doping Ge-In-S glasses with AgI causes significant changes in glass structure. Black-Right-Pointing-Pointer Experiment and DFT are combined to elucidate short- and medium-range structural order. Black-Right-Pointing-Pointer Indium atoms form both (InS{sub 4/2}){sup -} tetrahedra and InS{sub 3/2} planar triangles. Black-Right-Pointing-Pointer (InS{sub 4/2}){sup -} tetrahedra bond to (S{sub 3/2}Ge-GeS{sub 3/2}){sup 2+} ethane-like units forming neutral sub-structures. Black-Right-Pointing-Pointer Mixed chalcohalide species (InS{sub 3/2}I){sup -} offer vulnerable sites for the uptake of Ag{sup +}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Locating Anomalies in Complex Data Sets Using Visualization and Simulation

The research goals are to create a simulation framework that can accept any combination of models written at the gate or behavioral level. The framework provides the ability to fault simulate and create scenarios of experiments using concurrent simulation. In order to meet these goals we have had to fulfill the following requirements. The ability to accept models written in VHDL, Verilog or the C languages. The ability to propagate faults through any model type. The ability to create experiment scenarios efficiently without generating every possible combination of variables. The ability to accept adversity of fault models beyond the single stuck-at model. Major development has been done to develop a parser that can accept models written in various languages. This work has generated considerable attention from other universities and industry for its flexibility and usefulness. The parser uses LEXX and YACC to parse Verilog and C. We have also utilized our industrial partnership with Alternative System's Inc. to import vhdl into our simulator. For multilevel simulation, we needed to modify the simulator architecture to accept models that contained multiple outputs. This enabled us to accept behavioral components. The next major accomplishment was the addition of "functional fault models". Functional fault models change the behavior of a gate or model. For example, a bridging fault can make an OR gate behave like an AND gate. This has applications beyond fault simulation. This modeling flexibility will make the simulator more useful for doing verification and model comparison. For instance, two or more versions of an ALU can be comparatively simulated in a single execution. The results will show where and how the models differed so that the performance and correctness of the models may be evaluated. A considerable amount of time has been dedicated to validating the simulator performance on larger models provided by industry and other universities.

Panetta, Karen↗
DOE OSTI2013

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures

In this paper, we report here on development of a density functional tight binding (DFTB) simulation approach for carbon under extreme pressures and temperatures that includes an expanded basis set and an environmentally dependent repulsive energy. We find that including d-orbital interactions in the DFTB Hamiltonian improves determination of the electronic states at high pressure–temperature conditions, compared to standard DFTB implementations that utilize s- and p-orbitals only for carbon. We then determine a three-body repulsive energy through fitting to diamond, BC8, and simple cubic cold compression curve data, as well pressures from metallic liquid configurations from density functional theory (DFT) simulations. Our new model (DFTB-p3b) yields approximately 2 orders of magnitude increase in computational efficiency over standard DFT while retaining its accuracy for condensed phases of carbon under a wide range of conditions, including the metallic liquid phase at conditions up to 2000 GPa and 30 000 K. Finally, our results provide a straightforward method by which DFTB can be extended to studies of covalently bonded materials under extremely high pressures and temperatures such as the interiors of planets and other large celestial bodies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fundamental limitations of the local approximation for electron distribution function and fluid model in bounded plasmas

It is shown that the local approximation for computing the electron distribution function depends both on the ratio between the energy relaxation length and a characteristic plasma length and on the ratio between heating and ambipolar electric fields. In particular, the local approximation is not valid at the discharge periphery even at high pressure due to the fact that the ambipolar electric field practically always is larger than the heating electric field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1983

Large space structure model reduction and control system design based upon actuator and sensor influence functions

A model reduction procedure based on aggregation with respect to sensor and actuator influences rather than modes is presented for large systems of coupled second-order differential equations. Perturbation expressions which can predict the effects of spillover on both the aggregated and residual states are derived. These expressions lead to the development of control system design constraints which are sufficient to guarantee, to within the validity of the perturbations, that the residual states are not destabilized by control systems designed from the reduced model. A numerical example is provided to illustrate the application of the aggregation and control system design method.

Yam, Y.↗
DOE OSTI2018

A flexible framework for modeling customer damage functions for power outages

This paper develops a flexible method for estimating the customer cost of a power outage. We add to the current body of literature by outlining a framework which properly accounts for the effects of outage duration. We begin by separating costs into categories depending on whether the cost varies with outage duration and whether the cost is due to perishable inventory. We derive useful functional forms for each cost category and discuss how parameters vary by load type and outage characteristics. We derive outage cost estimates for an unexpected loss of power to both an example manufacturing plant and an example fire station. The framework described in this paper can easily be employed to model outage costs for a wide range of specific operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Evaluation of an Image-Derived Input Function for Kinetic Modeling of Nicotinic Acetylcholine Receptor-Binding PET Ligands in Mice

Positron emission tomography (PET) radioligands that bind with high-affinity to α4β2-type nicotinic receptors (α4β2Rs) allow for in vivo investigations of the mechanisms underlying nicotine addiction and smoking cessation. Here, we investigate the use of an image-derived arterial input function and the cerebellum for kinetic analysis of radioligand binding in mice. Two radioligands were explored: 2-[ 18 F]FA85380 (2-FA), displaying similar pKa and binding affinity to the smoking cessation drug varenicline (Chantix), and [ 18 F]Nifene, displaying similar pKa and binding affinity to nicotine. Time–activity curves of the left ventricle of the heart displayed similar distribution across wild type mice, mice lacking the β2-subunit for ligand binding, and acute nicotine-treated mice, whereas reference tissue binding displayed high variation between groups. Binding potential estimated from a two-tissue compartment model fit of the data with the image-derived input function were higher than estimates from reference tissue-based estimations. Rate constants of radioligand dissociation were very slow for 2-FA and very fast for Nifene. We conclude that using an image-derived input function for kinetic modeling of nicotinic PET ligands provides suitable results compared to reference tissue-based methods and that the chemical properties of 2-FA and Nifene are suitable to study receptor response to nicotine addiction and smoking cessation therapies.

2-FA85380↗
NASA NTRS1996

The Determination of the Large-Scale Circulation of the Pacific Ocean from Satellite Altimetry using Model Green's Functions

A Green's function method for obtaining an estimate of the ocean circulation using both a general circulation model and altimetric data is demonstrated. The fundamental assumption is that the model is so accurate that the differences between the observations and the model-estimated fields obey a linear dynamics. In the present case, the calculations are demonstrated for model/data differences occurring on very a large scale, where the linearization hypothesis appears to be a good one. A semi-automatic linearization of the Bryan/Cox general circulation model is effected by calculating the model response to a series of isolated (in both space and time) geostrophically balanced vortices. These resulting impulse responses or 'Green's functions' then provide the kernels for a linear inverse problem. The method is first demonstrated with a set of 'twin experiments' and then with real data spanning the entire model domain and a year of TOPEX/POSEIDON observations. Our present focus is on the estimate of the time-mean and annual cycle of the model. Residuals of the inversion/assimilation are largest in the western tropical Pacific, and are believed to reflect primarily geoid error. Vertical resolution diminishes with depth with 1 year of data. The model mean is modified such that the subtropical gyre is weakened by about 1 cm/s and the center of the gyre shifted southward by about 10 deg. Corrections to the flow field at the annual cycle suggest that the dynamical response is weak except in the tropics, where the estimated seasonal cycle of the low-latitude current system is of the order of 2 cm/s. The underestimation of observed fluctuations can be related to the inversion on the coarse spatial grid, which does not permit full resolution of the tropical physics. The methodology is easily extended to higher resolution, to use of spatially correlated errors, and to other data types.

Stammer, Detlef↗
DOE OSTI2025

Integrated Hourly Meteorological Database of 20 Meteorological Stations (1981-2022) for Watershed Function SFA Hydrological Modeling

This dataset contains (a) a script “R_met_integrated_for_modeling.R”, and (b) associated input CSV files: 3 CSV files per location to create a 5-variable integrated meteorological dataset file (air temperature, precipitation, wind speed, relative humidity, and solar radiation) for 19 meteorological stations and 1 location within Trail Creek from the modeling team within the East River Community Observatory as part of the Watershed Function Scientific Focus Area (SFA). As meteorological forcings varied across the watershed, a high-frequency database is needed to ensure consistency in the data analysis and modeling. We evaluated several data sources, including gridded meteorological products and field data from meteorological stations. We determined that our modeling efforts required multiple data sources to meet all their needs. As output, this dataset contains (c) a single CSV data file (*_1981-2022.csv) for each location (20 CSV output files total) containing hourly time series data for 1981 to 2022 and (d) five PNG files of time series and density plots for each variable per location (100 PNG files). Detailed location metadata is contained within the Integrated_Met_Database_Locations.csv file for each point location included within this dataset, obtained from Varadharajan et al., 2023 doi:10.15485/1660962. This dataset also includes (e) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and (f) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. Review the (g) ReadMe_Integrated_Met_Database.pdf file for additional details on the script, methods, and structure of the dataset.The script integrates Northwest Alliance for Computational Science and Engineering’s PRISM gridded data product, National Oceanic and Atmospheric Administration’s NCEP-NCAR Reanalysis 1 gridded data product (through the `RCNEP` R package, Kemp et al., doi:10.32614/CRAN.package.RNCEP), and analytical-based calculations. Further, this script downscales the input data into hourly frequency, which is necessary for the modeling efforts.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Modeling the two-point correlation of the vector stream function

A new model for the two-point vector stream function correlation has been developed using tensor invariant arguments and evaluated by the comparison of model predictions with DNS data for incompressible homogeneous turbulent shear flow. This two-point vector stream function model correlation can then be used to calculate the two-point velocity correlation function and other quantities useful in turbulence modeling. The model assumes that the two-point vector stream function correlation can be written in terms of the separation vector and a new tensor function that depends only on the magnitude of the separation vector. The model has a single free model coefficient, which has been chosen by comparison with the DNS data. The relative error of the model predictions of the two-point vector stream function correlation is only a few percent for a broad range of the model coefficient. Predictions of the derivatives of this correlation, which are of interest in turbulence modeling, may not be this accurate.

Oberlack, M.↗
DOE OSTI2025

Creation of an Fe 3 P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations

The mineral schreibersite, e.g., Fe 3 P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum simulation approaches, which can be too computationally cumbersome to study sufficient time and length scales for this process. In this regard, we have created a computationally efficient semiempirical quantum density functional tight binding (DFTB) model for iron and phosphorus-containing materials by adopting an existing semiautomated workflow that represents many-body interactions by linear combinations of Chebyshev polynomials. Here, we have utilized a relatively small training set to optimize a DFTB model that is accurate for schreibersite physical and chemical properties, including its bulk properties, surface energies, and water absorption. We then show that our model shows strong transferability to several iron phosphide solids as well as multiple allotropes of iron metal. Our resulting DFTB parametrization will allow us to interrogate schreibersite aqueous decomposition at longer time and length scales than standard quantum approaches, providing for more detailed investigations of its role in prebiotic chemistry on early Earth.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Droplet model for autocorrelation functions in an Ising ferromagnet

The autocorrelation function of Ising spins in an ordered phase is studied via a droplet model. Only noninteracting spherical droplets are considered. The Langevin equation which describes fluctuations in the radius of a single droplet is studied in detail. A general description of the transformation to a Fokker-Planck equations and the ways in which a spectral analysis of that equation can be used to compute the autocorrelation function is given. It is shown that the eigenvalues of the Fokker-Planck operator form (1) a continuous spectrum of relaxation rates starting from zero for d = 2, (2) a continuous spectrum with a finite gap for d = 3, and (3) a discrete spectrum for d greater than 4, where d is the spatial dimensionality. Detailed solutions for various cases are presented.

Tang, Chao↗
NASA NTRS2011

Propulsive Reaction Control System Model

This software models a propulsive reaction control system (RCS) for guidance, navigation, and control simulation purposes. The model includes the drive electronics, the electromechanical valve dynamics, the combustion dynamics, and thrust. This innovation follows the Mars Science Laboratory entry reaction control system design, and has been created to meet the Mars Science Laboratory (MSL) entry, descent, and landing simulation needs. It has been built to be plug-and-play on multiple MSL testbeds [analysis, Monte Carlo, flight software development, hardware-in-the-loop, and ATLO (assembly, test and launch operations) testbeds]. This RCS model is a C language program. It contains two main functions: the RCS electronics model function that models the RCS FPGA (field-programmable-gate-array) processing and commanding of the RCS valve, and the RCS dynamic model function that models the valve and combustion dynamics. In addition, this software provides support functions to initialize the model states, set parameters, access model telemetry, and access calculated thruster forces.

Brugarolas, Paul↗