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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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DOE OSTI2023

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

Automation of rate-coefficient calculations for gas-phase organic species became possible in recent years and has transformed how we explore these complicated systems computationally. Kinetics workflow tools bring rigor and speed and eliminate a large fraction of manual labor and related error sources. In this paper we give an overview of this quickly evolving field and illustrate, through five detailed examples, the capabilities of our own automated tool, KinBot. Here we bring examples from combustion and atmospheric chemistry of C-, H-, O-, and N-atom-containing species that are relevant to molecular weight growth and autoxidation processes. The examples shed light on the capabilities of automation and also highlight particular challenges associated with the various chemical systems that need to be addressed in future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

Rotational excitation of hydrogen molecules by collisions with hydrogen atoms

Rate constants for rotational excitation of hydrogen molecules by collisions with hydrogen atoms have been obtained from quantum-mechanical calculations for kinetic temperatures between 100 and 5000 K. These calculations involve the rigid-rotator approximation, but other possible sources of error should be small. The calculations indicate that the early values of Nishimura are larger than accurate rigid-rotator values by about a factor of 20 or more.

Green, S.↗

NASA NTRS1982

High density bit transition requirements versus the effects on BCH error correcting code

The design to achieve the required bit transition density for the Space Shuttle high rate multiplexes (HRM) data stream of the Space Laboratory Vehicle is reviewed. It contained a recommended circuit approach, specified the pseudo random (PN) sequence to be used and detailed the properties of the sequence. Calculations showing the probability of failing to meet the required transition density were included. A computer simulation of the data stream and PN cover sequence was provided. All worst case situations were simulated and the bit transition density exceeded that required. The Preliminary Design Review and the critical Design Review are documented. The Cover Sequence Generator (CSG) Encoder/Decoder design was constructed and demonstrated. The demonstrations were successful. All HRM and HRDM units incorporate the CSG encoder or CSG decoder as appropriate.

Ingels, F. M.↗

NASA NTRS1987

Use of the 4D-Global Reference Atmosphere Model (GRAM) for space shuttle descent design

The method of using the Global Reference Atmosphere Model (GRAM) mean and dispersed atmospheres to study skipout/overshoot requirements, to characterize mean and worst case vehicle temperatures, study control requirements, and verify design was discussed. Landing sites in these analyses range from 65 N to 30 S, while orbit inclinations vary from 20 deg to 98 deg. The primary concern was that they cannot use as small vertical steps in the reentry calculation as desired because the model predicts anomalously large density shear rates for very small vertical step sizes. The winds predicted by the model are not satisfactory. This is probably because they are geostrophic winds and because the model has an error in the computation of winds in the equatorial regions.

Mccarty, S. M.↗

NASA NTRS1991

The study of PDF turbulence models in combustion

The accurate prediction of turbulent combustion is still beyond reach for today's computation techniques. It is the consensus of the combustion profession that the predictions of chemically reacting flow were poor if conventional turbulence models were used. The main difficulty lies in the fact that the reaction rate is highly nonlinear, and the use of averaged temperature, pressure, and density produces excessively large errors. The probability density function (PDF) method is the only alternative at the present time that uses local instant values of the temperature, density, etc. in predicting chemical reaction rate, and thus it is the only viable approach for turbulent combustion calculations.

Hsu, Andrew T.↗

DOE OSTI2021

On the computational solution of vector-density based continuum dislocation dynamics models: A comparison of two plastic distortion and stress update algorithms

Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan's law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test was first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions. By considering dislocation interactions caused by junctions, a hardening rate similar to discrete dislocation dynamics simulation results was obtained. Finally, the simulations show that dislocations exhibit some self-organized structures as the strain is increased.

36 MATERIALS SCIENCE↗

NASA NTRS1997

A New Parameterization of H2SO4/H2O Aerosol Composition: Atmospheric Implications

Recent results from a thermodynamic model of aqueous sulfuric acid are used to derive a new parameterization for the variation of sulfuric acid aerosol composition with temperature and relative humidity. This formulation is valid for relative humidities above 1 % in the temperature range of 185 to 260 K. An expression for calculating the vapor pressure of supercooled liquid water, consistent with the sulfuric acid model, is also presented. We show that the Steele and Hamill [1981] formulation underestimates the water partial pressure over aqueous H2SOI solutions by up to 12% at low temperatures. This difference results in a corresponding underestimate of the H2SO4 concentration in the aerosol by about 6 % of the weight percent at approximately 190 K. In addition, the relation commonly used for estimating the vapor pressure of H2O over supercooled liquid water differs by up to 10 % from our derived expression. The combined error can result in a 20 % underestimation of water activity over a H2SO4 solution droplet in the stratosphere, which has implications for the parameterization of heterogeneous reaction rates in stratospheric sulfuric acid aerosols. The influence of aerosol composition on the rate of homogeneous ice nucleation from a H2SO4 solution droplet is also discussed. This parameterization can also be used for homogeneous gas phase nucleation calculations of H2SO4 solution droplets under various environmental conditions such as in aircraft exhaust or in volcanic plumes.

Tabazadeh, Azadeh↗

NASA NTRS1972

Gamma heating in reflector heat shield of gas core reactor

Heating rate measurements made in a mock-up of a BeO heat shield for a gas core nuclear rocket engine yields results nominally a factor of two greater than calculated by two different methods. The disparity is thought to be caused by errors in neutron capture cross sections and gamma spectra from the low cross-section elements, D, O, and Be.

Lofthouse, J. H.↗

NASA NTRS1994

Application of a Monte Carlo accuracy assessment tool to TDRS and GPS

In support of a NASA study on the application of radio interferometry to satellite orbit determination, MITRE developed a simulation tool for assessing interferometric tracking accuracy. Initially, the tool was applied to the problem of determining optimal interferometric station siting for orbit determination of the Tracking and Data Relay Satellite (TDRS). Subsequently, the Orbit Determination Accuracy Estimator (ODAE) was expanded to model the general batch maximum likelihood orbit determination algorithms of the Goddard Trajectory Determination System (GTDS) with measurement types including not only group and phase delay from radio interferometry, but also range, range rate, angular measurements, and satellite-to-satellite measurements. The user of ODAE specifies the statistical properties of error sources, including inherent observable imprecision, atmospheric delays, station location uncertainty, and measurement biases. Upon Monte Carlo simulation of the orbit determination process, ODAE calculates the statistical properties of the error in the satellite state vector and any other parameters for which a solution was obtained in the orbit determination. This paper presents results from ODAE application to two different problems: (1)determination of optimal geometry for interferometirc tracking of TDRS, and (2) expected orbit determination accuracy for Global Positioning System (GPS) tracking of low-earth orbit (LEO) satellites. Conclusions about optimal ground station locations for TDRS orbit determination by radio interferometry are presented, and the feasibility of GPS-based tracking for IRIDIUM, a LEO mobile satellite communications (MOBILSATCOM) system, is demonstrated.

Pavloff, Michael S.↗

NASA NTRS2000

A comparison of depth dependence of dose and linear energy transfer spectra in aluminum and polyethylene

A set of four tissue-equivalent proportional counters (TEPCs), with their detector heads at the centers of 0 (bare), 3, 7 and 9-inch-diameter aluminum spheres, were flown on Shuttle flight STS-89. Five such detectors at the centers of polyethylene spheres were flown 1 year earlier on STS-81. The results of dose-depth dependence for the two materials convincingly show the merits of using material rich in hydrogen to decrease the radiation exposure to the crew. A comparison of the calculated galactic cosmic radiation (GCR) absorbed dose and dose-equivalent rates using the radiation transport code HZETRN with nuclear fragmentation model NUCFRG2 and the measured GCR absorbed dose rates and dose-equivalent rates shows that they agree within root mean square (rms) error of 12.5 and 8.2%, respectively. However, there are significant depth-dependent differences in the linear energy transfer (LET) spectra. A comparison for trapped protons using the proton transport code BRYNTRN and the AP-8 MIN trapped-proton model shows a systematic bias, with the model underpredicting dose and dose-equivalent rates. These results show the need for improvements in the radiation transport and/or fragmentation models.

manned↗

NASA NTRS1938

Rate-of-climb Recorder

The chief advantage of the instrument lies in the degree of accuracy obtainable with suitably flexible capsule (dynamic pressure recorder with small test range) and in its sensitivity for recording static-pressure changes. A description and hook-up of the instrument is provided along with calculations of error.

Danielzig, Helmut↗

DOE OSTI2021

Verification and Validation Tests of Gamma Library of MC2-3 for Coupled Neutron and Gamma Heating Calculation

For the accurate assessment of the heat generation rate in fast reactors, the gamma library of MC2 -3 and the MC2 -3 + GAMSOR procedure employing the coupled neutron and gamma heating calculation has been thoroughly verified against Monte Carlo results and validated using the ZPPR-15D gamma dose measurement data. NJOY outputs are post-processed in a consistent way with the NJOY procedure to avoid any missing data or double counting of data. Prompt heating for 379 out of 391 isotopes in the gamma library was verified against MCNP6.2 to within 1% relative error in total heating for most isotopes. For both a simple one-dimensional slab problem representing a sodium cooled fast reactor and the Experimental Breeder Reactor II (EBR-II) benchmark problem, the root-mean-square values of assembly power error were less than 0.5% for fuel assemblies, ~1% in blankets and ~1 to ~3% in reflectors compared to MCNP6.2 results. The most plausible cause for the 3% error in a reflector assembly is believed to be the error in the multigroup neutron cross sections for the reflector assembly. For validation, gamma doses measured with thermoluminiscent dosimeters (TLDs) in the ZPPR-15D experiment were calculated using GAMSOR. Due to the uncertainty in the TLD measurement with regards to the energy deposition of photons and neutrons, the validation data leads to a 12.7% uncertainty on the experimental measurement. With this uncertainty bound, the calculated doses all fell within one standard deviation of the measured value. Combined with the accurate calculation of reaction rate distributions and neutron spectrum measurements, these results indicate good agreement for the neutron and gamma heating calculations that were performed.

coupled neutron and gamma heating↗

NASA NTRS1992

Plate tectonics from VLBI and SLR global data

This study is based on data derived from fifteen years of observations of the SLR (side-looking radar) network and six years of the VLBI (very long baseline interferometry) network. In order to use all available information VLBI and SLR global data sets were combined in a least squares fashion to calculate station horizontal velocities. All significant data pertaining to a single site contribute to the station horizontal motion. The only constraint on the solution is that no vertical motion is allowed. This restriction does not greatly affect the precision of the overall solution given the fact that the expected vertical motion for most stations, even those experiencing post glacial uplift, is well under 1 cm/yr. Since the average baseline is under 4,000 km, only a small fraction of the station vertical velocity is translated into baseline rates so that the error introduced in the solution by restricting up-down station movement is minimal. As a reference, station velocities were then compared to the ones predicted by the NUVEL-1 geological model of DeMets et al. (1990). The focus of the study is on analyzing these discrepancies for global plate tectonics as well as regional tectonic settings. The method used also allows us not only to derive horizontal motion for individual stations but also to calculate Euler vectors for those plates that have enough stations located on the stable interior like North America, Pacific, Eurasia, and Australia.

Harrison, Christopher G. A.↗

DOE OSTI2024

Implementation of new mixture rules has a substantial impact on combustion predictions for H 2 and NH 3

Complex-forming reactions comprise a substantial fraction of all important combustion reactions and are central to combustion behavior. Despite being often called “pressure-dependent” reactions, their rate constants depend on not only the pressure but also the composition. While modern combustion codes allow arbitrarily high accuracy in treating pressure dependence, recent work has consistently demonstrated dramatic failures of essentially all available treatments of mixture dependence. In situations where mixture dependence is treated at all, it is inevitably treated through specification of pressure-dependent rate constants for a set of pure bath gases, which are then combined to estimate the rate constant in a mixture via a “mixture rule.” While there had been a generally unquestioning confidence in these mixture rules, they had, in reality, been scarcely tested until the last decade, when comparisons against master equation calculations revealed order-of-magnitude errors for important pressure-dependent reactions. New mixture rules, based on the reduced pressure, have recently been proposed and shown to reproduce master equation calculations for broad classes of complex-forming reactions very accurately. Here, in this work, we present an implementation of one such new mixture rule (“LMR-R”) in Cantera and then use it to enable simulations that use new high-accuracy ab initio data for individual bath gases (for the first time, since codes previously could not accommodate the complex bath gas dependence). Demonstrations focus on combustion of H 2 and NH 3 , where (1) high-accuracy ab initio data are available and (2) the impact is expected to be large due to the high fractions of efficient colliders (e.g., H 2 O and NH 3 ) in the burned and unburned gases. Indeed, we find the impact of this treatment to be substantial and may explain previous modeling difficulties for these important carbon-free fuels, particularly for NH 3 , whose extraordinarily high third-body efficiency (~20) is often omitted from kinetic models.

Ammonia↗

DOE OSTI2023

Characterizing the Variation and Covariation of Cloud Microphysical Properties and Implications for Simulation of Subgrid-scale Warm-Rain Processes in Earth System Models (Final DOE-ASR Report)

Warm marine boundary layer (MBL) clouds constitute an important component in the global climate system, and precipitation plays a central role in controlling the water budget, radiative effects, and lifetime of these MBL clouds. Unfortunately, because of the relatively coarse effective grid resolution of the current generation of Earth system models (ESMs), the variety of cloud microphysical processes occurring inside an ESM grid cell are often oversimplified or unconstrained by observations. For example, the warm rain processes (e.g., autoconversion and accretion) are usually parameterized as nonlinear functions of grid-mean cloud properties. Because of the nonlinear nature of these functions, neglecting variability within the ESM grid volume can lead to substantial biases in precipitation production, cloud cover, and surface radiative fluxes. In state-of-the art ESMs, the influence of subgrid-scale variability is represented as an enhancement factor (EF) coefficient to the autoconversion, and accretion rates calculated from the model variables. However, EF is typically taken to be a constant or even used as a knob to tune model cloud properties to match observations, an ad hoc approach that may yield a desired cloud outcome yet introduce compensating errors. In this project, we used the combination of in situ cloud microphysics measurements from the ACE-ENA field campaign and large-eddy simulations (LES) to characterize and understand subgrid-scale variations and co-variations of cloud microphysical properties and use the results to evaluate and improve the representation of subgrid warm-rain processes in ESMs, in particular the EF used to tune the autoconversion and accretion processes. In this final report, we summarize our research activities and main findings in Section 2, provide a list of publications (Section 3) and presentations (Section 4) resulted from our research, and briefly discuss the student activities supported by this project.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1997

Rainfall Estimation Over Tropical Oceans: Area Average Rain Rate - 1

Multichannel dual polarization microwave radiometer SSM/I observations over oceans do not contain sufficient information to differentiate quantitatively the rain from other hydrometeors on a scale comparable to the radiometer field of view (approx. 30 km). For this reason we have developed a method to retrieve average rain rate over a mesoscale grid box of approx. 300 x 300 sq km area over the TOGA COARE region where simultaneous radiometer and radar observations are available for four months (Nov. 92 to Feb. 93). The rain area in the grid box, inferred from the scattering depression due to hydrometeors in the 85 Ghz brightness temperature, constitutes a key parameter in this method. Then the spectral and polarization information contained in all the channels of the SSM/I is utilized to deduce a second parameter. This is the ratio S/E of scattering index S, and emission index E calculated from the SSM/I data. The rain rate retrieved from this method over the mesoscale area can reproduce the radar observed rain rate with a correlation coefficient of about 0.85. Furthermore monthly total rainfall estimated from this method over that area has an average error of about 15%.

Cuddapah, Prabhakara↗

NASA NTRS2006

Reconfigurable Control with Neural Network Augmentation for a Modified F-15 Aircraft

Description of the performance of a simplified dynamic inversion controller with neural network augmentation follows. Simulation studies focus on the results with and without neural network adaptation through the use of an F-15 aircraft simulator that has been modified to include canards. Simulated control law performance with a surface failure, in addition to an aerodynamic failure, is presented. The aircraft, with adaptation, attempts to minimize the inertial cross-coupling effect of the failure (a control derivative anomaly associated with a jammed control surface). The dynamic inversion controller calculates necessary surface commands to achieve desired rates. The dynamic inversion controller uses approximate short period and roll axis dynamics. The yaw axis controller is a sideslip rate command system. Methods are described to reduce the cross-coupling effect and maintain adequate tracking errors for control surface failures. The aerodynamic failure destabilizes the pitching moment due to angle of attack. The results show that control of the aircraft with the neural networks is easier (more damped) than without the neural networks. Simulation results show neural network augmentation of the controller improves performance with aerodynamic and control surface failures in terms of tracking error and cross-coupling reduction.

Burken, John J.↗

NASA NTRS2006

Adaptive Control Using Neural Network Augmentation for a Modified F-15 Aircraft

Burken, John J.↗