Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “molecular modelling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Stagnation Point Nonequilibrium Radiative Heating and the Influence of Energy Exchange Models

A nonequilibrium radiative heating prediction method has been used to evaluate several energy exchange models used in nonequilibrium computational fluid dynamics methods. The radiative heating measurements from the FIRE II flight experiment supply an experimental benchmark against which different formulations for these exchange models can be judged. The models which predict the lowest radiative heating are found to give the best agreement with the flight data. Examination of the spectral distribution of radiation indicates that despite close agreement of the total radiation, many of the models examined predict excessive molecular radiation. It is suggested that a study of the nonequilibrium chemical kinetics may lead to a correction for this problem.

Hartung, Lin C.↗
NASA NTRS2000

Sugars as the optimal biosynthetic carbon substrate of aqueous life throughout the universe

Our previous analysis of the energetics of metabolism showed that both the biosynthesis of amino acids and lipids from sugars, and the fermentation of organic substrates, were energetically driven by electron transfer reactions resulting in carbon redox disproportionation (Weber, 1997). Redox disproportionation--the spontaneous (energetically favorable) direction of carbon group transformation in biosynthesis--is brought about and driven by the energetically downhill transfer of electron pairs from more oxidized carbon groups (with lower half-cell reduction potentials) to more reduced carbon groups (with higher half-cell reduction potentials). In this report, we compare the redox and kinetic properties of carbon groups in order to evaluate the relative biosynthetic capability of organic substrates, and to identify the optimal biosubstrate. This analysis revealed that sugars (monocarbonyl alditols) are the optimal biosynthetic substrate because they contain the maximum number of biosynthetically useful high energy electrons/carbon atom while still containing a single carbonyl group needed to kinetically facilitate their conversion to useful biosynthetic intermediates. This conclusion applies to aqueous life throughout the Universe because it is based on invariant aqueous carbon chemistry--primarily, the universal reduction potentials of carbon groups.

NASA Center ARC↗
NASA NTRS2005

Explore Full Range of QSO/AGN Properties

The goal of the proposal is to perform ISO spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory s Long Wavelength Spectrometer and Short Wavelength Spectrometer, but including as well some other spectroscopic databases. Four kinds of regions are considered in the studies: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star formation regions; (3) star formation in external, bright IR galaxies; and (4) the galactic center. One prime focus of the program is the OH lines in the far infrared. The program had the following goals: 1) Refine the data analysis of IS0 observations to obtain deeper and better SNR results on selected sources. The IS0 data itself underwent "pipeline 10" reductions in early 2001, and additional "hands-on data reduction packages" were supplied by the IS0 teams in 2001. The Fabry-Perot database is particularly sensitive to noise and slight calibration errors. 2) Model the atomic and molecular line shapes, in particular the OH lines, using revised monte- carlo techniques developed by the SWAS team at the Center for Astrophysics; 3) Attend scientific meetings and workshops; 4) Do E&PO activities related to infrared astrophysics and/or spectroscopy.

Oliversen, Ronald↗
NASA NTRS2009

The Development of Directional Decohesion Finite Elements for Multiscale Failure Analysis of Metallic Polycrystals

Atomistic simulations of intergranular fracture have indicated that grain-scale crack growth in polycrystalline metals can be direction dependent. At these material length scales, the atomic environment greatly influences the nature of intergranular crack propagation, through either brittle or ductile mechanisms, that are a function of adjacent grain orientation and direction of crack propagation. Methods have been developed to obtain cohesive zone models (CZM) directly from molecular dynamics simulations. These CZMs may be incorporated into decohesion finite element formulations to simulate fracture at larger length scales. A new directional decohesion element is presented that calculates the direction of Mode I opening and incorporates a material criterion for dislocation emission based on the local crystallographic environment to automatically select the CZM that best represents crack growth. The simulation of fracture in 2-D and 3-D aluminum polycrystals is used to illustrate the effect of parameterized CZMs and the effectiveness of directional decohesion finite elements.

Saether, Erik↗
NASA NTRS2007

NASA Tech Briefs, September 2007

Topics covered include; Rapid Fabrication of Carbide Matrix/Carbon Fiber Composites; Coating Thermoelectric Devices To Suppress Sublimation; Ultrahigh-Temperature Ceramics; Improved C/SiC Ceramic Composites Made Using PIP; Coating Carbon Fibers With Platinum; Two-Band, Low-Loss Microwave Window; MCM Polarimetric Radiometers for Planar Arrays; Aperture-Coupled Thin-Membrane L-Band Antenna; WGM-Based Photonic Local Oscillators and Modulators; Focal-Plane Arrays of Quantum-Dot Infrared Photodetectors; Laser Range and Bearing Finder With No Moving Parts; Microrectenna: A Terahertz Antenna and Rectifier on a Chip; Miniature L-Band Radar Transceiver; Robotic Vision-Based Localization in an Urban Environment; Programs for Testing an SSME-Monitoring System; Cathodoluminescent Source of Intense White Light; Displaying and Analyzing Antenna Radiation Patterns; Payload Operations Support Team Tools; Space-Shuttle Emulator Software; Soft Real-Time PID Control on a VME Computer; Analyzing Radio-Frequency Coverage for the ISS; Nanorod-Based Fast-Response Pressure-Sensitive Paints; Capacitors Would Help Protect Against Hypervelocity Impacts; Diaphragm Pump With Resonant Piezoelectric Drive; Improved Quick-Release Pin Mechanism; Designing Rolling-Element Bearings; Reverse-Tangent Injection in a Centrifugal Compressor; Inertial Measurements for Aero-assisted Navigation (IMAN); Analysis of Complex Valve and Feed Systems; Improved Path Planning Onboard the Mars Exploration Rovers; Robust, Flexible Motion Control for the Mars Explorer Rovers; Solar Sail Spaceflight Simulation; Fluorine-Based DRIE of Fused Silica; Mechanical Alloying for Making Thermoelectric Compounds; Process for High-Rate Fabrication of Alumina Nanotemplates; Electroform/Plasma-Spray Laminates for X-Ray Optics; An Automated Flying-Insect Detection System; Calligraphic Poling of Ferroelectric Material; Blackbody Cavity for Calibrations at 200 to 273 K; KML Super Overlay to WMS Translator; High-Performance Tiled WMS and KML Web Server; Modeling of Radiative Transfer in Protostellar Disks; Composite Pulse Tube; Photometric Calibration of Consumer Video Cameras; Criterion for Identifying Vortices in High- Pressure Flows; Amplified Thermionic Cooling Using Arrays of Nanowires; Delamination-Indicating Thermal Barrier Coatings; Preventing Raman Lasing in High-Q WGM Resonators; Procedures for Tuning a Multiresonator Photonic Filter; Robust Mapping of Incoherent Fiber-Optic Bundles; Extended-Range Ultrarefractive 1D Photonic Crystal Prisms; Rapid Analysis of Mass Distribution of Radiation Shielding; Modeling Magnetic Properties in EZTB; Deep Space Network Antenna Logic Controller; Modeling Carbon and Hydrocarbon Molecular Structures in EZTB; BigView Image Viewing on Tiled Displays; and Imaging Sensor Flight and Test Equipment Software.

Source record↗
NASA NTRS2000

International Space Station External Contamination Status

PResentation slides examine external contamination requirements; International Space Station (ISS) external contamination sources; ISS external contamination sensitive surfaces; external contamination control; external contamination control for pre-launch verification; flight experiments and observations; the Space Shuttle Orbiter waste water dump, materials outgassing, active vacuum vents; example of molecular column density profile, modeling and analysis tools; sources of outgassing induced contamination analyzed to date, quiescent sources, observations on optical degradation due to induced external contamination in LEO; examples of typical contaminant and depth profiles; and status of the ISS system, material outgassing, thruster plumes, and optical degradation.

Mikatarian, Ron↗
NASA NTRS2010

Hyperspectrally-Resolved Surface Emissivity Derived Under Optically Thin Clouds

Surface spectral emissivity derived from current and future satellites can and will reveal critical information about the Earth s ecosystem and land surface type properties, which can be utilized as a means of long-term monitoring of global environment and climate change. Hyperspectrally-resolved surface emissivities are derived with an algorithm utilizes a combined fast radiative transfer model (RTM) with a molecular RTM and a cloud RTM accounting for both atmospheric absorption and cloud absorption/scattering. Clouds are automatically detected and cloud microphysical parameters are retrieved; and emissivity is retrieved under clear and optically thin cloud conditions. This technique separates surface emissivity from skin temperature by representing the emissivity spectrum with eigenvectors derived from a laboratory measured emissivity database; in other words, using the constraint as a means for the emissivity to vary smoothly across atmospheric absorption lines. Here we present the emissivity derived under optically thin clouds in comparison with that under clear conditions.

Zhou, Daniel K.↗
NASA NTRSDate not supplied

TPSAS-NF1676L-10888-DND

Hyperspectrally-resolved surface emissivities are derived with an algorithm utilizes a combined fast radiative transfer model (RTM) with a molecular RTM and a cloud RTM accounting for both atmospheric absorption and cloud absorption/scattering. Clouds are automatically detected and cloud microphysical parameters are retrieved; and emissivity is retrieved under clear and optically thin cloud conditions. The retrieval technique separates surface emissivity from skin temperature by representing the emissivity spectrum with eigenvectors derived from a laboratory measured emissivity database. Global land emissivities retrieved under the optically thin clouds are investigated by means of their accuracy in comparison with that under cloud-free conditions. Here we present the emissivity derived under optically thin clouds, their accuracy, and the inter-comparison with that under clear conditions.

Daniel K Zhou↗
NASA NTRS2021

A New Method for Simulating Photoprocesses in Astrochemical Models

We propose a new model for treating solid-phase photoprocesses in interstellar ice analogues. In this approach, photoionization and photoexcitation are included in more detail, and the production of electronically-excited (suprathermal) species is explic- itly considered. In addition, we have included non-thermal, non-diffusive chemistry to account for the low-temperature characteristic of cold cores. As an initial test of our method, we have simulated two previous experimental studies involving the UV irradiation of pure solid O2. In contrast to previous solid-state astrochemical model calculations which have used gas-phase photoabsorption cross-sections, we have em- ployed solid-state cross-sections in our calculations. This method allows the model to be tested using well-constrained experiments rather than poorly constrained gas-phase abundances in ISM regions. Our results indicate that inclusion of non-thermal reac- tions and suprathermal species allows for reproduction of low-temperature solid-phase photoprocessing that simulate interstellar ices within cold ( 10 K) dense cores such as TMC-1.

astrochemical modeling↗
NASA NTRS2023

The JWST Early-Release Science Program for Direct Observations of Exoplanetary Systems II: A 1 to 20 μM Spectrum of the Planetary-Mass Companion VHS 1256–1257 B

We present the highest fidelity spectrum to date of a planetary-mass object. VHS 1256 b is a <20 M Jup widely separated (∼8'', a = 150 au), young, planetary-mass companion that shares photometric colors and spectroscopic features with the directly imaged exoplanets HR 8799c, d, and e. As an L-to-T transition object, VHS 1256 b exists along the region of the color–magnitude diagram where substellar atmospheres transition from cloudy to clear. We observed VHS 1256 b with JWST's NIRSpec IFU and MIRI MRS modes for coverage from 1 to 20 μm at resolutions of ∼1000–3700. Water, methane, carbon monoxide, carbon dioxide, sodium, and potassium are observed in several portions of the JWST spectrum based on comparisons from template brown dwarf spectra, molecular opacities, and atmospheric models. The spectral shape of VHS 1256 b is influenced by disequilibrium chemistry and clouds. We directly detect silicate clouds, the first such detection reported for a planetary-mass companion.

Brown dwarfs↗
NASA NTRS1994

A random distribution reacting mixing layer model

A methodology for simulation of molecular mixing and the resulting velocity and temperature fields has been developed. The ideas are applied to the flow conditions present in the NASA Lewis Planar Reacting Shear Layer (PRSL) facility, and results compared to experimental data. A gaussian transverse turbulent velocity distribution is used in conjunction with a linearly increasing time scale to describe the mixing of different regions of the flow. Equilibrium reaction calculations are then performed on the mix to arrive at a new species composition and temperature. Velocities are determined through summation of momentum contributions. The analysis indicates a combustion efficiency of the order of 80 percent for the reacting mixing layer, and a turbulent Schmidt number of 2/3. The success of the model is attributed to the simulation of large-scale transport of fluid. The favorable comparison shows that a relatively quick and simple PC calculation is capable of simulating the basic flow structure in the reacting and non-reacting shear layer present in the facility given basic assumptions about turbulence properties.

Jones, Richard A.↗
NASA NTRS1994

A random distribution reacting mixing layer model

A methodology for simulation of molecular mixing, and the resulting velocity and temperature fields has been developed. The ideas are applied to the flow conditions present in the NASA Lewis Research Center Planar Reacting Shear Layer (PRSL) facility, and results compared to experimental data. A gaussian transverse turbulent velocity distribution is used in conjunction with a linearly increasing time scale to describe the mixing of different regions of the flow. Equilibrium reaction calculations are then performed on the mix to arrive at a new species composition and temperature. Velocities are determined through summation of momentum contributions. The analysis indicates a combustion efficiency of the order of 80 percent for the reacting mixing layer, and a turbulent Schmidt number of 2/3. The success of the model is attributed to the simulation of large-scale transport of fluid. The favorable comparison shows that a relatively quick and simple PC calculation is capable of simulating the basic flow structure in the reacting and nonreacting shear layer present in the facility given basic assumptions about turbulence properties.

Jones, Richard A.↗
NASA NTRS1973

Molecular attenuation and phase dispersion between 40 and 140-GHz for path models from different altitudes

Radio wave propagation in the 40 to 140 GHz band through the first hundred kilometers of the atmosphere is strongly influenced by the microwave spectrum of oxygen (O2-MS). A unified treatment of molecular attenuation and phase dispersion is formulated. Results of molecular physics are translated into frequency, temperature, pressure, and magnetic field dependencies of a complex refractive index. The intensity distribution of the O2-MS undergoes several changes with increasing altitude. The influence of water vapor is discussed. Examples of computer plots are given as a function of altitude for homogeneous, zenith, and tangential path geometries. Molecular resonances of minor atmospheric gases are discussed briefly.

Liebe, H. J.↗
NASA NTRS1986

A rapid and accurate method for calculation of stratospheric photolysis rates with molecular scattering

A method for calculating the photodissociation rates needed for photochemical modeling of the stratosphere, which includes the effects of molecular scattering, is described. The procedure is based on Sokolov's method of averaging functional correction. The radiation model and approximations used to calculate the radiation field are examined. The approximated diffuse fields and photolysis rates are compared with exact data. It is observed that the approximate solutions differ from the exact result by 10 percent or less at altitudes above 15 km; the photolysis rates differ from the exact rates by less than 5 percent for altitudes above 10 km and all zenith angles, and by less than 1 percent for altitudes above 15 km.

Boughner, Robert E.↗
NASA NTRS1984

Laboratory studies of atomic collision processes of importance in planetary atmospheres

Progress in the following research supported under NSG 7386 is reported: (1) measurement of differential cross sections for atomic and molecular collisions relevant to analysis and modeling of data from Pioneer 11, Pioneer 12, Voyager 1, and Voyager 2; (2) analysis of measured differential cross section results to provide scattering data in forms that are easy to apply to atmospheric modeling work; (3) analysis of the data to give basic information on the molecular potentials involved in the scattering process; and (4) development and initial use of apparatus to study dissociative processes in neutral molecules.

Stebbings, R. F.↗
NASA NTRS1979

A model for nitrogen chemisorption in ion thrusters

A theoretical model describing the formation of nitrogen species subject to chemisorption on ion thruster discharge chamber surfaces is presented. Molecules, atoms, atomic ions and molecular ions are identified as the important species in the analysis. Current densities of the atomic and molecular ions predicted by the model are compared to current densities measured in the beam of a SERT II thruster. The predicted and measured values of these two current densities are shown to agree within about + or - 100%. The mechanisms involved in the erosion of a surface subjected to simultaneous nitrogen chemisorption and sputter erosion by high energy ions are also discussed.

Wilbur, P. J.↗