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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Temperature Effect on Photoelectrochemical Water Splitting: A Model Study Based on BiVO 4 Photoanodes

Photoelectrochemical (PEC) water splitting is typically studied at room temperature. In this work, the temperature effect on PEC water splitting is studied using crystalline BiVO4 thin film photoanode as a model system. Systematic temperature-dependent electrochemical study demonstrates that the PEC activity is boosted at elevated electrolyte temperatures and indicates that thermal energy plays a main role in improving charge carrier transport in the bulk of BiVO 4 . Irreversible surface reconstruction is observed after PEC reactions at elevated temperature in the presence of hole scavengers, with regularly spaced stripes emerging on BiVO4 grains. The surface-reconstructed photoanode exhibits up to 40% improvement in photocurrent densities and ~0.25 V shift of photocurrent onset to favorable direction. Detailed investigation shows the formation of amorphous layer without stoichiometric change at the reconstructed surface. Furthermore, this work provides insights of temperature effect on photoelectrode in solar water splitting and reveals the non-negligible effect of hole scavengers in photoelectrochemical measurement.

36 MATERIALS SCIENCE↗
NASA NTRS1993

A modeling study of marine boundary layer clouds

Marine boundary layer (MBL) clouds are important components of the earth's climate system. These clouds drastically reduce the amount of solar radiation absorbed by the earth, but have little effect on the emitted infrared radiation on top of the atmosphere. In addition, these clouds are intimately involved in regulating boundary layer turbulent fluxes. For these reasons, it is important that general circulation models used for climate studies must realistically simulate the global distribution of the MBL. While the importance of these cloud systems is well recognized, many physical processes involved in these clouds are poorly understood and their representation in large-scale models remains an unresolved problem. The present research aims at the development and improvement of the parameterization of these cloud systems and an understanding of physical processes involved. This goal is addressed in two ways. One is to use regional modeling approach to validate and evaluate two-layer marine boundary layer models using satellite and ground-truth observations; the other is to combine this simple model with a high-order turbulence closure model to study the transition processes from stratocumulus to shallow cumulus clouds. Progress made in this effort is presented.

Wang, Shouping↗
DOE OSTI2020

Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates

Distillate fuels contain significant proportions of naphtheno-aromatic components and tetralin is a suitable surrogate component to represent this molecular moiety. The presence of aromatic and naphthyl rings makes kinetic modeling of tetralin very challenging. Primary radicals formed during the oxidation of tetralin can be aryl, benzylic or paraffinic in nature. Using available information on reaction paths and rate constants of naphthenes and alkyl-aromatics, in this study a kinetic model of tetralin has been developed with emphasis on low-temperature chemistry and high-pressure conditions. Due to the lack of high-level quantum chemical calculations on reaction pathways of tetralin, analogous rates from ab-initio studies on benzylic and paraffinic radicals have been adopted here. Some modifications to the reaction rate rules are incorporated to account for the unique characteristics of tetralin's molecular structure. Important reaction channels have been identified using reaction path and brute force sensitivity analyses. In order to investigate the model performance at low temperatures, new experiments are carried out in a rapid compression machine on blends of tetralin and 3-methylpentane. Blending of low-reactivity tetralin with a high-reactivity alkane allowed the investigation of tetralin ignition at very low temperatures (665 – 856 K). The kinetic model developed in the current study is found to predict the current experiments and literature data adequately. The new model will aid in high-fidelity surrogate predictions at engine-relevant conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Numerical Modeling Studies of Wake Vortex Transport and Evolution Within the Planetary Boundary Layer

In support of the wake vortex effect of the Terminal Area Productivity program, we have put forward four tasks to be accomplished in our proposal. The first task is validation of two-dimensional wake vortex-turbulence interaction. The second task is investigation of three-dimensional interaction between wake vortices and atmospheric boundary layer (ABL) turbulence. The third task is ABL studies. The, fourth task is addition of a Klemp-Durran condition at the top boundary for TASS model. The accomplishment of these tasks will increase our understanding of the dynamics of wake vortex and improve forecasting systems responsible for air safety and efficiency. The first two tasks include following three parts: (a) Determine significant length scale for vortex decay and transport, especially the length scales associated with the onset of Crow instability (Crow, 1970); (b) Study the effects of atmospheric turbulence on the decay of the wake vortices; and (c) Determine the relationships between decay rate, transport properties and atmospheric parameters based on large eddy simulation (LES) results and the observational data. These parameters may include turbulence kinetic energy, dissipation rate, wind shear and atmospheric stratification. The ABL studies cover LES modeling of turbulence structure within planetary boundary layer under transition and stable stratification conditions. Evidences have shown that the turbulence in the stable boundary layer can be highly intermittent and the length scales of eddies are very small compared to those in convective case. We proposed to develop a nesting grid mesh scheme and a modified Klemp-Durran conditions (Klemp and Wilhelmson, 1978) at the top boundary for TASS model to simulate planetary boundary layer under stable stratification conditions. During the past year, our group has made great efforts to carry out the above mentioned four tasks simultaneously. The work accomplished in the last year will be described in the next section.

Lin, Yuh-Lang↗
DOE OSTI2020

Shell-model study of calcium isotopes toward their drip line

Here, we report in this paper a study in terms of the nuclear shell model about the location of the calcium isotopes drip line. The starting point is considering the realistic two-body potential derived by Entem and Machleidt within chiral perturbation theory at next-to-next-to-next-to-leading order (N 3 LO), as well as a chiral three-body force at next-to-next-to-leading order (N 2 LO) whose structure and low-energy constants are consistent with the two-body potential. Then we construct the effective single-particle energies and residual interaction needed to diagonalize the shell-model Hamiltonian. The calculated two-neutron separation energies agree nicely with experiment until 56 Ca, which is the heaviest isotope whose mass has been measured, and do not show any sign of two-neutron emission until 70 Ca . We discuss the role of the choice of the model space in determining the neutron drip line, and also the dependence of the results on the parameters of the shell-model Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1980

Laboratory and modeling studies of chemistry in dense molecular clouds

A chemical evolutionary model with a large number of species and a large chemical library is used to examine the principal chemical processes in interstellar clouds. Simple chemical equilibrium arguments show the potential for synthesis of very complex organic species by ion-molecule radiative association reactions.

Huntress, W. T., Jr.↗
NASA NTRS1982

Current band model studies of CH4 at wavelengths less than 2.5 microns

Band model theories are used to calculate the transmission of the methane spectrum. In a band model the monochromatic absorption coefficient over a small wavelength interval is replaced, and an average pressure coefficient is introduced. Two main types of band models were developed. The first is the 'regular' band model, in which the lines in a band are presumed evenly spaced; this is also called the Elsasser band model. In the second type of band model, the lines are randomly spaced; this is often referred to as the Mayor-Goody band model. The methane spectrum is sufficiently irregular that the second band model, the irregular band model, should apply.

Fink, U.↗
NASA NTRS2001

Enhanced Climatic Warming in the Tibetan Plateau Due to Double CO2: A Model Study

The NCAR (National Center for Atmospheric Research) regional climate model (RegCM2) with time-dependent lateral meteorological fields provided by a 130-year transient increasing CO2 simulation of the NCAR Climate System Model (CSM) has been used to investigate the mechanism of enhanced ground temperature warming over the TP (Tibetan Plateau). From our model results, a remarkable tendency of warming increasing with elevation is found for the winter season, and elevation dependency of warming is not clearly recognized in the summer season. This simulated feature of elevation dependency of ground temperature is consistent with observations. Based on an analysis of surface energy budget, the short wave solar radiation absorbed at the surface plus downward long wave flux reaching the surface shows a strong elevation dependency, and is mostly responsible for enhanced surface warming over the TP. At lower elevations, the precipitation forced by topography is enhanced due to an increase in water vapor supply resulted from a warming in the atmosphere induced by doubling CO2. This precipitation enhancement must be associated with an increase in clouds, which results in a decline in solar flux reaching surface. At higher elevations, large snow depletion is detected in the 2xCO2run. It leads to a decrease in albedo, therefore more solar flux is absorbed at the surface. On the other hand, much more uniform increase in downward long wave flux reaching the surface is found. The combination of these effects (i.e. decrease in solar flux at lower elevations, increase in solar flux at higher elevation and more uniform increase in downward long wave flux) results in elevation dependency of enhanced ground temperature warming over the TP.

Chen, Baode↗
DOE OSTI2022

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

We report di-isobutylene has received significant attention as a promising fuel blendstock, as it can be synthesized via biological routes and is a short-listed molecule from the Co-Optima initiative. Di-isobutylene is also popularly used as an alkene representative in multi-component surrogate models for engine studies of gasoline fuels. However, there is limited experimental data available in the literature for neat di-isobutylene under engine-like conditions. Hence, most existing di-isobutylene models have not been extensively validated, particularly at lower temperatures (< 1000 K). Most gasoline surrogate models include the di-isobutylene sub-mechanism published by Metcalfe et al. with little or no modification. The current study is undertaken to develop a detailed kinetic model for di-isobutylene and validate the model using a wide range of relevant experimental data. Part 1 of this study exclusively focuses on the low- to intermediate temperature kinetics of di-isobutylene. An upcoming part 2 discusses the high-temperature model development and validation of the relevant experimental targets. Ignition delay time measurements for the di-isobutylene isomers were performed at pressures ranging from 15 - 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 diluted in air and in the temperature range 650 - 900 K using two independent rapid compression machine facilities. In addition, measurements of species identified during the oxidation of these isomers were performed in a jet-stirred reactor and in a rapid compression machine. A detailed kinetic model for the di-isobutylene isomers is developed to capture the wide range of new experimental targets. For the first time, a comprehensive low-temperature chemistry submodel is included. The differences in the important reaction pathways for the accurate prediction of the oxidation of the two DIB isomers are compared using reaction path analysis. In conclusion, the most sensitive reactions controlling the ignition delay times of the DIB isomers under the pressure and temperature conditions necessary for autoignition in engines are identified.

09 BIOMASS FUELS↗
NASA NTRS1989

Mesoscale acid deposition modeling studies

The work performed in support of the EPA/DOE MADS (Mesoscale Acid Deposition) Project included the development of meteorological data bases for the initialization of chemistry models, the testing and implementation of new planetary boundary layer parameterization schemes in the MASS model, the simulation of transport and precipitation for MADS case studies employing the MASS model, and the use of the TASS model in the simulation of cloud statistics and the complex transport of conservative tracers within simulated cumuloform clouds. The work performed in support of the NASA/FAA Wind Shear Program included the use of the TASS model in the simulation of the dynamical processes within convective cloud systems, the analyses of the sensitivity of microburst intensity and general characteristics as a function of the atmospheric environment within which they are formed, comparisons of TASS model microburst simulation results to observed data sets, and the generation of simulated wind shear data bases for use by the aviation meteorological community in the evaluation of flight hazards caused by microbursts.

Kaplan, Michael L.↗
NASA NTRS1977

Composite propellant combustion modeling studies

A review is presented of theoretical and experimental studies of composite propellant combustion. The theoretical investigations include a model of the combustion of a nonmetallized ammonium perchlorate (AP) propellant (noting time scales for vapor-phase combustion and the condensed phase) and response functions in pressure-coupled oscillations. The experimental studies are discussed with reference to scale-modeling apparatus, flame standoff distance versus velocity as a function of pressure, and results from T-burner firings of a nonmetallized AP/polysulfide propellant. Research applications including problems with nitramine propellants, the feasibility of stop-restart rockets with salt quench, and combustion problems in large boosters are outlined.

Ramohalli, K.↗
NASA NTRS1984

F-14 modeling study

Preliminary results in the application of a closed loop pilot/simulator model to the analysis of some simulator fidelity issues are discussed in the context of an air to air target tracking task. The closed loop model is described briefly. Then, problem simplifications that are employed to reduce computational costs are discussed. Finally, model results showing sensitivity of performance to various assumptions concerning the simulator and/or the pilot are presented.

Levison, W. H.↗
DOE OSTI2022

An experimental and kinetic modeling study of the pyrolysis of isoprene, a significant biogenic hydrocarbon in naturally occurring vegetation fires

Isoprene dominates the carbon flux emitted by vegetation and constitutes 40% of non-methane biogenic emissions worldwide. Despite pyrolysis experiments at temperatures above 1000 K showing a link between isoprene combustion and aromatic species formation, comprehensive mechanistic research on isoprene is scarce in the literature. Here, in this work, we carry out an experimental and theoretical study to build, for the first time, a chemical kinetic model describing isoprene pyrolysis. The formation of polycyclic aromatic hydrocarbon (PAH) precursor species, often observed in vegetation fire plumes, is partially explained by isoprene pyrolysis experiments and theoretical modeling. Molecular dynamics (MD) simulations unveil reaction pathways from allylic isoprenyl radicals to allene and cyclopentadiene (CPD) intermediates, two relevant species detected in the experiments. Rate constants for these identified pathways are calculated using variational transition state theory to update the kinetic model, which is validated against single-pulse shock tube (SPST), and jet-stirred reactor (JSR) experimental data in the temperature range of 850–1690 K. The kinetic model presents satisfactory agreement with the SPST experimental data, and a reaction pathway analysis shows that association of propargyl radicals results in benzene formation. The JSR pathway analysis also identifies the prominent reactions for CPD, benzene, styrene, and toluene formation. Our model does not reproduce the CPD experimental profiles, indicating that additional studies are necessary. Overall, our findings advance the understanding of isoprene pyrolysis and its related atmospheric pollutants in naturally occurring vegetation fires where smoldering and oxygen-deficient combustion processes are present.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

A general circulation model study of the effects of faster rotation rate, enhanced CO2 concentration, and reduced solar forcing: Implications for the faint young sun paradox

Solar energy at the top of the atmosphere (solar constant), rotation rate, and carbon dioxide (CO2) may have varied significantly over Earth's history, especially during the earliest times. The sensitivity of a general circulation model to faster rotation, enhanced CO2 concentration, and reduced solar constant is presented. The control simulation of this study has a solar constant reduced by 10% the present amount, zero land fraction using a swamp ocean surface, CO2 concentrations of 330 ppmv, present-day rotation rate, and is integrated under mean diurnal and seasonal solar forcing. Four sensitivity test are performed under zero land fraction and reduced solar constant conditions by varying the earth's rotation rate atmospheric CO2 concentration and solar constant. The global mean sea surface temperatures (SSTs) compared to the control simulation: were 6.6 K to 12 K higher than the control's global mean temperature of 264.7 K. Sea ice is confined to higher latitudes in each experiment compared to the control, with ice-free areas equatorward of the subtropics. The warm SSTs are associated with a 20% reduction in clouds for the rotation rate experiments and higher CO2 concentrations in the other experiments. These results are in contrast to previous studies that have used energy balance and radiative convective models. Previous studies required a much larger atmospheric CO2 increase to prevent an ice-covered Earth. The results of the study, suggest that because of its possible feedback with clouds, the general circulation of the atmosphere should be taken into account in understanding the climate of early Earth. While higher CO2 concentrations are likely in view of the results, very large atmospheric CO2 concentrations may not be necessary to counterbalance the lower solar constant that existed early in Earth's history.

Jenkins, Gregory S.↗
NASA NTRS1990

Climate and atmospheric modeling studies. Climate applications of Earth and planetary observations. Chemistry of Earth and environment

The research conducted during the past year in the climate and atmospheric modeling programs concentrated on the development of appropriate atmospheric and upper ocean models, and preliminary applications of these models. Principal models are a one-dimensional radiative-convective model, a three-dimensional global climate model, and an upper ocean model. Principal applications have been the study of the impact of CO2, aerosols and the solar 'constant' on climate. Progress was made in the 3-D model development towards physically realistic treatment of these processes. In particular, a map of soil classifications on 1 degree x 1 degree resolution has been digitized, and soil properties have been assigned to each soil type. Using this information about soil properties, a method was developed to simulate the hydraulic behavior of soils of the world. This improved treatment of soil hydrology, together with the seasonally varying vegetation cover, will provide a more realistic study of the role of the terrestrial biota in climate change. A new version of the climate model was created which follows the isotopes of water and sources of water (or colored water) throughout the planet. Each isotope or colored water source is a fraction of the climate model's water. It participates in condensation and surface evaporation at different fractionation rates and is transported by the dynamics. A major benefit of this project has been to improve the programming techniques and physical simulation of the water vapor budget of the climate model.

Source record↗
NASA NTRS1973

Model studies of crosswind landing-gear configurations for STOL aircraft

A dynamic model was used to directly compare four different crosswind landing gear mechanisms. The model was landed as a free body onto a laterally sloping runway used to simulate a crosswind side force. A radio control system was used for steering to oppose the side force as the model rolled to a stop. The configuration in which the landing gears are alined by the pilot and locked in the direction of motion prior to touchdown gave the smoothest runout behavior with the vehicle maintaining its crab angle throughout the landing roll. Nose wheel steering was confirmed to be better than steering with nose and main gears differentially or together. Testing is continuing to obtain quantitative data to establish an experimental data base for validation of an analytical program that will be capable of predicting full scale results.

Stubbs, S. M.↗
NASA NTRS1991

A numerical modeling study of the interaction between the tides and the circulation forced by high-latitude plasma convection

A spectral, time-varying thermospheric general circulation model has been used to study the nonlinear interaction at high latitudes between the tides propagating into the thermosphere from below and the circulation induced by magnetospheric forcing and in situ solar heating. The model is discrete in the vertical with 27 layers spaced by half a scale height. In the horizontal, the fields are expanded in a series of spherical harmonics using a triangular truncation at wave number 31, equivalent to a homogeneous global resolution with a minimum wavelength of 1270 km. A hypothetical uniform grid point model would require a horizontal spacing of 417 km to describe the same minimum wavelength. In the high-latitude F region the tides affect the dusk vortex of the neutral flow very little, but the dawn vortex is either suppressed or amplified dependent upon the universal time and tidal phase. In the E region neutral flow, both the dusk and dawn vortices are shifted in local time by the tides, again as a function of universal time and tidal phase. At dusk a nonlinear amplification of the sunward winds occurs for certain combinations of parameters, and at dawn the winds may be completely suppressed. Below 120 km altitude the magnetospheric forcing creates a single cyclonic vortex which is also sensitive to the high-latitude tidal structure.

Mikkelsen, I. S.↗