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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigation of the significance of excited species in wave-heated dense non-ideal microplasmas using particle-in-cell Monte Carlo-collision modeling

A computational model for the interaction of a high-pressure microplasma with an electromagnetic wave is presented. A one-dimensional particle-in-cell Monte Carlo collision model is used to investigate the plasma non-ideality effects in a second-stage laser-heated xenon plasma with a comprehensive chemistry mechanism, including excited species. A xenon microplasma at a temperature of 300 K and pressure of 10 bar becomes non-ideal after the laser heating stage with lower ionization and electronic excitation barriers, which makes the presence of excited species important to the plasma generation process. For these conditions, two-step ionization via excited species becomes a major contributor to plasma ionization. We find that full ionization of the plasma is obtained in ~2 ps when excited species are included in the chemistry model, as opposed to ~2.5 ps for a chemistry mechanism that does not consider their effect. With excited species, the ionization mode transitions from direct ionization via electron-neutral collisions to direct and stepwise ionization as the plasma generation progresses.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Air Mass Factor Formulation for Spectroscopic Measurements from Satellites: Application to Formaldehyde Retrievals from the Global Ozone Monitoring Experiment

We present a new formulation for the air mass factor (AMF) to convert slant column measurements of optically thin atmospheric species from space into total vertical columns. Because of atmospheric scattering, the AMF depends on the vertical distribution of the species. We formulate the AMF as the integral of the relative vertical distribution (shape factor) of the species over the depth of the atmosphere, weighted by altitude-dependent coefficients (scattering weights) computed independently from a radiative transfer model. The scattering weights are readily tabulated, and one can then obtain the AMF for any observation scene by using shape factors from a three dimensional (3-D) atmospheric chemistry model for the period of observation. This approach subsequently allows objective evaluation of the 3-D model with the observed vertical columns, since the shape factor and the vertical column in the model represent two independent pieces of information. We demonstrate the AMF method by using slant column measurements of formaldehyde at 346 nm from the Global Ozone Monitoring Experiment satellite instrument over North America during July 1996. Shape factors are cumputed with the Global Earth Observing System CHEMistry (GEOS-CHEM) global 3-D model and are checked for consistency with the few available aircraft measurements. Scattering weights increase by an order of magnitude from the surface to the upper troposphere. The AMFs are typically 20-40% less over continents than over the oceans and are approximately half the values calculated in the absence of scattering. Model-induced errors in the AMF are estimated to be approximately 10%. The GEOS-CHEM model captures 50% and 60% of the variances in the observed slant and vertical columns, respectively. Comparison of the simulated and observed vertical columns allows assessment of model bias.

Palmer, Paul I.↗
NASA NTRS2013

Evaluation of preindustrial to present-day black carbon and its albedo forcing from Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP)

As part of the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP), we evaluate the historical black carbon (BC) aerosols simulated by 8 ACCMIP models against observations including 12 ice core records, long-term surface mass concentrations, and recent Arctic BC snowpack measurements. We also estimate BC albedo forcing by performing additional simulations using offline models with prescribed meteorology from 1996-2000. We evaluate the vertical profile of BC snow concentrations from these offline simulations using the recent BC snowpack measurements. Despite using the same BC emissions, the global BC burden differs by approximately a factor of 3 among models due to differences in aerosol removal parameterizations and simulated meteorology: 34 Gg to 103 Gg in 1850 and 82 Gg to 315 Gg in 2000. However, the global BC burden from preindustrial to present-day increases by 2.5-3 times with little variation among models, roughly matching the 2.5-fold increase in total BC emissions during the same period.We find a large divergence among models at both Northern Hemisphere (NH) and Southern Hemisphere (SH) high latitude regions for BC burden and at SH high latitude regions for deposition fluxes. The ACCMIP simulations match the observed BC surface mass concentrations well in Europe and North America except at Ispra. However, the models fail to predict the Arctic BC seasonality due to severe underestimations during winter and spring. The simulated vertically resolved BC snow concentrations are, on average, within a factor of 2-3 of the BC snowpack measurements except for Greenland and the Arctic Ocean. For the ice core evaluation, models tend to adequately capture both the observed temporal trends and the magnitudes at Greenland sites. However, models fail to predict the decreasing trend of BC depositions/ice core concentrations from the 1950s to the 1970s in most Tibetan Plateau ice cores. The distinct temporal trend at the Tibetan Plateau ice cores indicates a strong influence from Western Europe, but the modeled BC increases in that period are consistent with the emission changes in Eastern Europe, the Middle East, South and East Asia. At the Alps site, the simulated BC suggests a strong influence from Europe, which agrees with the Alps ice core observations. At Zuoqiupu on the Tibetan Plateau, models successfully simulate the higher BC concentrations observed during the non-monsoon season compared to the monsoon season but overpredict BC in both seasons. Despite a large divergence in BC deposition at two Antarctic ice core sites, some models with a BC lifetime of less than 7 days are able to capture the observed concentrations. In 2000 relative to 1850, globally and annually averaged BC surface albedo forcing from the offline simulations ranges from 0.014 to 0.019Wm−2 among the ACCMIP models. Comparing offline and online BC albedo forcings computed by some of the same models, we find that the global annual mean can vary by up to a factor of two because of different aerosol models or different BC-snow parameterizations and snow cover. The spatial distributions of the offline BC albedo forcing in 2000 show especially high BC forcing (i.e., over 0.1W/sq. m) over Manchuria, Karakoram, and most of the Former USSR. Models predict the highest global annual mean BC forcing in 1980 rather than 2000, mostly driven by the high fossil fuel and biofuel emissions in the Former USSR in 1980.

snow cover↗
NASA NTRS1990

Analysis of stratospheric ozone, temperature, and minor constituent data

The objective of this research is to use available satellite measurements of temperature and constituent concentrations to test the conceptual picture of stratospheric chemistry and transport. This was originally broken down into two sub-goals: first, to use the constituent data to search for critical tests of our understanding of stratospheric chemistry and second, to examine constituent transport processes emphasizing interactions with chemistry on various time scales. A third important goal which has evolved is to use the available solar backscattered ultraviolet (SBUV) and Total Ozone Mapping Spectrometer (TOMS) data from Nimbus 7 to describe the morphology of recent changes in Antarctic and global ozone with emphasis on searching for constraints to theories. The major effort now being pursued relative to the two original goals is our effort as a theoretical team for the Arctic Airborne Stratospheric Expedition (AASE). Our effort for the AASE is based on the 3D transport and chemistry model at Goddard. Our goal is to use this model to place the results from the mission data in a regional and global context. Specifically, we set out to make model runs starting in late December and running through March of 1989, both with and without heterogeneous chemistry. The transport is to be carried out using dynamical fields from a 4D data assimilation model being developed under separate funding from this task. We have successfully carried out a series of single constituent transport experiments. One of the things demonstrated by these runs was the difficulty in obtaining observed low N2O abundances in the vortex without simultaneously obtaining very high ozone values. Because the runs start in late December, this difficulty arises in the attempt to define consistent initial conditions for the 3D model. To accomplish a consistent set of initial conditions, we are using the 2D photochemistry-transport model of Jackman and Douglass and mapping in potential temperature, potential vorticity space as developed by Schoeberl and coworkers.

Stolarski, Richard S.↗
DOE OSTI2021

Evaluation and improvement of the parameterization of aerosol hygroscopicity in global climate models using in-situ surface measurements (Final Report)

Aerosols are tiny particles suspended on the atmosphere that can interact with incoming solar radiation and affect the Earth radiative budget. They do so by scattering and absorbing solar radiation, and these properties vary depending on the aerosol size and chemical composition. Moreover, by taking up water from the surrounding air, hygroscopic aerosol particles will grow in size and change their chemical composition, thus modifying their optical properties (scattering and absorption) and their final impact on radiative forcing calculations. An accurate knowledge of aerosol hygroscopicity is crucial for estimating the net radiative impact of aerosols. We took a three-pronged approach to improve our understanding of aerosol hygroscopicity and how it is implemented in Earth system models. In the first part of our project, we developed a benchmark dataset from existing aerosol hygroscopic growth measurements made by tandem nephelometer humidogram systems. We analyzed, using a standardized methodology, observations from 26 in-situ stations around the globe. Measurement data was collected from multiple data providers, reviewed and harmonized to create a consistent dataset of the scattering enhancement factor due to aerosol water uptake. This dataset is archived in several publicly available databases for use by interested researchers. In the second part of the project, we used the benchmark hygroscopicity dataset to perform a global study on aerosol hygroscopicity and aerosol optical properties. Measurements show a global picture of scattering enhancement with larger values for Arctic and marine sites and lower for urban and desert sites. We assessed the RH dependence of aerosol radiative forcing and showed that the overall effect of aerosol hygroscopicity on DARF is an increase in the absolute forcing effect (negative sign) by a factor of up to 4 compared to dry conditions (RH<40%). Finally, we explored using aerosol single scattering albedo (SSA) and scattering Angstrom exponent (SAE) as possible proxies for aerosol hygroscopicity. SSA showed more promise as a surrogate for the scattering enhancement factor than SAE, but neither was ideal. In the third part of the project we evaluated the output of ten Earth system models (ESMs) against the benchmark hygroscopicity dataset. ESMs utilize various schemes for aerosol hygroscopicity which had not been previously tested against observations on a global scale. We found that ESMs currently overestimate scattering enhancement due to hygroscopic growth. Model parameterizations of hygroscopicity and model chemistry are two main factors driving the observed diversity in hygroscopicity simulations among the models. In addition, our study makes several suggestions for modelers, including improving the parameterizations of organic and sea salt aerosol hygroscopicity. Future hygroscopicity model evaluation experiments should include the model data related to particles size which was not available for our study.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

An assumed pdf approach for the calculation of supersonic mixing layers

In an effort to predict the effect that turbulent mixing has on the extent of combustion, a one-equation turbulence model is added to an existing Navier-Stokes solver with finite-rate chemistry. To average the chemical-source terms appearing in the species-continuity equations, an assumed pdf approach is also used. This code was used to analyze the mixing and combustion caused by the mixing layer formed by supersonic coaxial H2-air streams. The chemistry model employed allows for the formation of H2O2 and HO2. Comparisons are made with recent measurements using laser Raman diagnostics. Comparisons include temperature and its rms, and concentrations of H2, O2, N2, H2O, and OH. In general, good agreement with experiment was noted.

Baurle, R. A.↗
NASA NTRS2006

Online Simulations and Forecasts of the Global Aerosol Distribution in the NASA GEOS-5 Model

We present an analysis of simulations of the global aerosol system in the NASA GEOS-5 transport, radiation, and chemistry model. The model includes representations of all major tropospheric aerosol species, including dust, sea salt, black carbon, particulate organic matter, and sulfates. The aerosols are run online for the period 2000 through 2005 in a simulation driven by assimilated meteorology from the NASA Goddard Data Assimilation System. Aerosol surface mass concentrations are compared with existing long-term surface measurement networks. Aerosol optical thickness is compared with ground-based AERONET sun photometry and space-based retrievals from MODIS, MISR, and OMI. Particular emphasis is placed here on consistent sampling of model and satellite aerosol optical thickness to account for diurnal variations in aerosol optical properties. Additionally, we illustrate the use of this system for providing chemical weather forecasts in support of various NASA and community field missions.

Colarco, Peter↗
NASA NTRS2013

A 4-D Climatology (1979-2009) of the Monthly Tropospheric Aerosol Optical Depth Distribution over the Mediterranean Region from a Comparative Evaluation and Blending of Remote Sensing and Model Products

Since the 1980s several spaceborne sensors have been used to retrieve the aerosol optical depth (AOD) over the Mediterranean region. In parallel, AOD climatologies coming from different numerical model simulations are now also available, permitting to distinguish the contribution of several aerosol types to the total AOD. In this work, we perform a comparative analysis of this unique multiyear database in terms of total AOD and of its apportionment by the five main aerosol types (soil dust, seasalt, sulfate, black and organic carbon). We use 9 different satellite-derived monthly AOD products: NOAA/AVHRR, SeaWiFS (2 products), TERRA/MISR, TERRA/MODIS, AQUA/MODIS, ENVISAT/MERIS, PARASOL/POLDER and MSG/SEVIRI, as well as 3 more historical datasets: NIMBUS7/CZCS, TOMS (onboard NIMBUS7 and Earth- Probe) and METEOSAT/MVIRI. Monthly model datasets include the aerosol climatology from Tegen et al. (1997), the climate-chemistry models LMDz-OR-INCA and RegCM-4, the multi-model mean coming from the ACCMIP exercise, and the reanalyses GEMS and MACC. Ground-based Level- 2 AERONET AOD observations from 47 stations around the basin are used here to evaluate the model and satellite data. The sensor MODIS (on AQUA and TERRA) has the best average AOD scores over this region, showing a relevant spatio-temporal variability and highlighting high dust loads over Northern Africa and the sea (spring and summer), and sulfate aerosols over continental Europe (summer). The comparison also shows limitations of certain datasets (especially MERIS and SeaWiFS standard products). Models reproduce the main patterns of the AOD variability over the basin. The MACC reanalysis is the closest to AERONET data, but appears to underestimate dust over Northern Africa, where RegCM-4 is found closer to MODIS thanks to its interactive scheme for dust emissions. The vertical dimension is also investigated using the CALIOP instrument. This study confirms differences of vertical distribution between dust aerosols showing a large vertical spread, and other continental and marine aerosols which are confined in the boundary layer. From this compilation, we propose a 4-D blended product from model and satellite data, consisting in monthly time series of 3-D aerosol distribution at a 50 km horizontal resolution over the Euro-Mediterranean marine and continental region for the 2003-2009 period. The product is based on the total AOD from AQUA/MODIS, apportioned into sulfates, black and organic carbon from the MACC reanalysis, and into dust and sea-salt aerosols from RegCM-4 simulations, which are distributed vertically based on CALIOP climatology.We extend the 2003-2009 reconstruction to the past up to 1979 using the 2003-2009 average and applying the decreasing trend in sulfate aerosols from LMDz-OR-INCA, whose AOD trends over Europe and the Mediterranean are median among the ACCMIP models. Finally optical properties of the different aerosol types in this region are proposed from Mie calculations so that this reconstruction can be included in regional climate models for aerosol radiative forcing and aerosol-climate studies.

troposphere↗
NASA NTRS2004

A Monte Carlo Sensitivity Analysis of CF2 and CF Radical Densities in a c-C4F8 Plasma

A Monte Carlo sensitivity analysis is used to build a plasma chemistry model for octacyclofluorobutane (c-C4F8) which is commonly used in dielectric etch. Experimental data are used both quantitatively and quantitatively to analyze the gas phase and gas surface reactions for neutral radical chemistry. The sensitivity data of the resulting model identifies a few critical gas phase and surface aided reactions that account for most of the uncertainty in the CF2 and CF radical densities. Electron impact dissociation of small radicals (CF2 and CF) and their surface recombination reactions are found to be the rate-limiting steps in the neutral radical chemistry. The relative rates for these electron impact dissociation and surface recombination reactions are also suggested. The resulting mechanism is able to explain the measurements of CF2 and CF densities available in the literature and also their hollow spatial density profiles.

Bose, Deepak↗
NASA NTRS2012

Modeling, Measurements, and Fundamental Database Development for Nonequilibrium Hypersonic Aerothermodynamics

The design of entry vehicles requires predictions of aerothermal environment during the hypersonic phase of their flight trajectories. These predictions are made using computational fluid dynamics (CFD) codes that often rely on physics and chemistry models of nonequilibrium processes. The primary processes of interest are gas phase chemistry, internal energy relaxation, electronic excitation, nonequilibrium emission and absorption of radiation, and gas-surface interaction leading to surface recession and catalytic recombination. NASAs Hypersonics Project is advancing the state-of-the-art in modeling of nonequilibrium phenomena by making detailed spectroscopic measurements in shock tube and arcjets, using ab-initio quantum mechanical techniques develop fundamental chemistry and spectroscopic databases, making fundamental measurements of finite-rate gas surface interactions, implementing of detailed mechanisms in the state-of-the-art CFD codes, The development of new models is based on validation with relevant experiments. We will present the latest developments and a roadmap for the technical areas mentioned above

Bose, Deepak↗
NASA NTRS1988

Development of the general interpolants method for the CYBER 200 series of supercomputers

The General Interpolants Method (GIM) is a 3-D, time-dependent, hybrid procedure for generating numerical analogs of the conservation laws. This study is directed toward the development and application of the GIM computer code for fluid dynamic research applications as implemented for the Cyber 200 series of supercomputers. An elliptic and quasi-parabolic version of the GIM code are discussed. Turbulence models, algebraic and differential equations, were added to the basic viscous code. An equilibrium reacting chemistry model and an implicit finite difference scheme are also included.

Stalnaker, J. F.↗
NASA NTRS1990

Modeling of the SiC chemical vapor deposition process and comparison with experimental results

A model of the NASA Lewis SiC CVD process is described, and the results presented. A key feature of the model is the direct coupling of gas-phase chemical kinetics with diffusion. A deposition chemistry model using reactive sticking coefficients for each gas-phase species provides the diffusion boundary conditions. SiC deposition rates predicted by the model agree reasonably well with experimentally observed rates.

Annen, K. D.↗
NASA NTRS1998

Simulation of Long Lived Tracers Using an Improved Empirically Based Two-Dimensional Model Transport Algorithm

We have developed a new empirically-based transport algorithm for use in our GSFC two-dimensional transport and chemistry model. The new algorithm contains planetary wave statistics, and parameterizations to account for the effects due to gravity waves and equatorial Kelvin waves. As such, this scheme utilizes significantly more information compared to our previous algorithm which was based only on zonal mean temperatures and heating rates. The new model transport captures much of the qualitative structure and seasonal variability observed in long lived tracers, such as: isolation of the tropics and the southern hemisphere winter polar vortex; the well mixed surf-zone region of the winter sub-tropics and mid-latitudes; the latitudinal and seasonal variations of total ozone; and the seasonal variations of mesospheric H2O. The model also indicates a double peaked structure in methane associated with the semiannual oscillation in the tropical upper stratosphere. This feature is similar in phase but is significantly weaker in amplitude compared to the observations. The model simulations of carbon-14 and strontium-90 are in good agreement with observations, both in simulating the peak in mixing ratio at 20-25 km, and the decrease with altitude in mixing ratio above 25 km. We also find mostly good agreement between modeled and observed age of air determined from SF6 outside of the northern hemisphere polar vortex. However, observations inside the vortex reveal significantly older air compared to the model. This is consistent with the model deficiencies in simulating CH4 in the northern hemisphere winter high latitudes and illustrates the limitations of the current climatological zonal mean model formulation. The propagation of seasonal signals in water vapor and CO2 in the lower stratosphere showed general agreement in phase, and the model qualitatively captured the observed amplitude decrease in CO2 from the tropics to midlatitudes. However, the simulated seasonal amplitudes were attenuated too rapidly with altitude in the tropics. Overall, the simulations with the new transport formulation are in substantially better agreement with observations compared with our previous model transport.

Fleming, E. L.↗
DOE OSTI2023

Quillinan, et al 2018 DOE Geothermal Technology Office REE Report for NEWTS Database and Case Studies

Produced water data processed into the NEWTS data format for easy input into aqueous chemistry modeling software, including oil & gas and coal bed methane produced waters, and geothermal waters. Includes information on rare earth elements (REEs) and critical minerals (CMs). Case studies are included to demonstrate solved streams using aqueous chemistry software. An input template is provided for modeling stream data in OLI Studio. Original data from: Quillinan, Scott, Nye, Charles, Engle, Mark, Bartos, Timothy T., Neupane, Ghanashyam, Brant, Jonathan, Bagdonas, Davin, McLing, Travis, McLaughlin, J. Fred, Phillips, Erin, Hallberg, Laura L., Shahabadi, Mahdi, and Johnson, Matthew. Assessing rare earth element concentrations in geothermal and oil and gas produced waters: A potential domestic source of strategic mineral commodities (Final Report). United States: N. p., 2018. Web. doi:10.2172/1509037.

Aqueous Chemistry↗
DOE OSTI2023

NEWTS Coal Mine Drainage Dataset from Cravotta Brady (2015)

Data from Cravotta, Brady, "Priority pollutants and associated constituents in untreated and treated discharges from coal mining or processing facilities in Pennsylvania, USA". Applied Geochemistry, 2015. https://doi.org/10.1016/j.apgeochem.2015.03.001 Dataset includes information on water quality composition including inorganic compounds from untreated and treated streams of coal-mine discharge from coal mining and coal processing locations. Data is provided in the original version as well as in a summarized version for easy input into aqueous chemistry modeling software.

Aqueous Chemistry↗
NASA NTRS2004

Radicals and Reservoirs in the GMI Chemistry and Transport Model: Comparison to Measurements

The most important use of atmospheric chemistry and transport models is to predict the future composition of the atmosphere. The amounts of gases like chlorofluorcarbons, methyl bromide, nitrous oxide and methane are changing and the stratospheric ozone layer will change because these gases are changing. Methyl bromide, nitrous oxide and methane all have natural sources, and also change because of human activity. Chlorofluorcarbons are man-made gases; these are known to decrease stratospheric ozone and future production is banned. They are long-lived gases, and many decades will pass before they are insignificant in the atmosphere. The models are used to predict changes in ozone and other gases; this is a straightforward application. The models must be also tested using observations for the present day atmosphere. This is a challenging task, because the model contains more than 50 species and more than 150 chemical reactions. Data from satellites, ground stations, aircraft and balloons are used to evaluate the model. Different models that are used in international assessments produce different results; in the most recent assessment some predict that ozone will return to 1980 levels by 2025 and others predict that this will not happen until 2050. Since all the parts of the models are conceptually the same, there must be differences in implementation that produce these differences, This work takes a single model, two different sets of winds and temperatures, and repeats the same prediction for the future. Here we compare the results for these two simulations with many observations. The purpose is to identify differences in the model results for the present atmosphere that will lead to different predictions. This sort of controlled comparison will reduce uncertainty in the predictions for stratospheric ozone.

Douglas, Anne R.↗
DOE OSTI2024

Secondary organic aerosols derived from intermediate-volatility n-alkanes adopt low-viscous phase state

Abstract. Secondary organic aerosol (SOA) derived from n-alkanes, as emitted from vehicles and volatile chemical products, is a major component of anthropogenic particulate matter, yet the chemical composition and phase state are poorly understood and thus poorly constrained in aerosol models. Here we provide a comprehensive analysis of n-alkane SOA by explicit gas-phase chemistry modeling, machine learning, and laboratory experiments to show that n-alkane SOA adopts low-viscous semi-solid or liquid states. Our study underlines the complex interplay of molecular composition and SOA viscosity: n-alkane SOA with a higher carbon number mostly consists of less functionalized first-generation products with lower viscosity, while the SOA with a lower carbon number contains more functionalized multigenerational products with higher viscosity. This study opens up a new avenue for analysis of SOA processes, and the results indicate few kinetic limitations of mass accommodation in SOA formation, supporting the application of equilibrium partitioning for simulating n-alkane SOA formation in large-scale atmospheric models.

54 ENVIRONMENTAL SCIENCES↗