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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Modeling of chemical vapor infiltration for ceramic composites reinforced with layered, woven fabrics

A homogeneous model is developed for the chemical vapor infiltration by one-dimensional diffusion into a system of layered plies consisting of woven tows containing bundles of filaments. The model predictions of the amount of deposition and the porosity of the sample as a function of time are compared with the predictions of a recent nonhomogeneous model with aligned holes formed by the weave. The nonhomogeneous model allows for diffusion through the aligned holes, into the spaces between plies, and into the gaps around filaments; i.e., three diffusion equations apply. Relative to the nonhomogeneous results, the homogeneous model underestimates the amount of deposition, since the absence of holes and spaces allows earlier occlusion of gaps around filaments and restricts the vapor infiltration.

Chung, Gui-Yung↗
NASA NTRS1993

Constraints on chemical evolution models from QSOALS abundances

Models of the formation and early chemical evolution of our Galaxy are guided and constrained by our knowledge of abundances in globular cluster stars and halo field stars. The abundance patterns identified in halo and disk stars should be discernible in absorption lines of gas clouds in forming galaxies which are accidentally lying in front of background QSO's. Conversely, the ensemble of QSO absorption line systems (QSOALS) at each redshift may suggest a detailed model for the formation of our Galaxy that is testable using abundance patterns in halo stars.

Lauroesch, J. T.↗
NASA NTRS1999

A Three-Dimensional Total Odd Nitrogen (NO(y)) Simulation During SONEX using a Stretched-Grid Chemical Transport Model

The relative importance of various odd nitrogen (NOy) sources including lightning, aircraft, and surface emissions on upper tropospheric total odd nitrogen is illustrated as a first application of the three-dimensional Stretched-Grid University of Maryland/Goddard Chemical-Transport Model (SG-GCTM). The SG-GCTM has been developed to look at the effect of localized sources and/or small scale mixing processes on the large-scale or global chemical balance. For this simulation, the stretched-arid was chosen so that its maximum resolution is located over eastern North America and the North Atlantic; a region that includes most of the SONEX (the SASS (Subsonic Assessment) Ozone and Nitrogen Oxides Experiment) flight paths. The SONEX period (October-November 1997) is simulated by driving the SG-GCTM with assimilated data from the GEOS-STRAT DAS (Goddard Earth Observing System-STRAT Data Assimilation System). A new algorithm is used to parameterize the lightning, flash rates that are needed to calculate emissions of NOy by lightning. Model-calculated upper tropospheric NOy and NOy measurements from the NASA DC-8 aircraft are compared. Spatial variations in NOy were well captured especially with the stretched-grid run; however, model-calculated concentrations were often too high in the upper troposphere, particularly during the first several flights. The lightning algorithm does a reasonably good job; however, the use of emissions from observed lightning, flashes significantly improves the simulation on a few occasions, especially November 3, 1997, indicating that significant uncertainty remains in parameterizing lightning in CTMS. Aircraft emissions play a relatively minor role (about 12%) in the upper tropospheric NOY budget averaged along SONEX flight paths; however, the contribution of such emmissions is as large as about 30% during portions of some flights.

Allen, Dale↗
NASA NTRS1990

Global impact of the Antarctic ozone hole - Dynamical dilution with a three-dimensional chemical transport model

The hypothesis that, once the Antarctic ozone hole is photochemically generated in the spring, the ozone deficit remains in the stratosphere throughout the year was investigated using a three-dimensional chemical transport model (CTM) for the stratosphere with linearized ozone chemistry. An Antarctic ozone hole was imposed on the basis of observations, and the dynamical dilution of the ozone-depleted air was followed for the next 12 months. The CTM calculations show that the transport of ozone-poor air from the Antarctic vortex results in measurable decreases to column ozone, extending to 30 deg S during the austral summer. By the end of the year, about 70 percent of the initially prescribed ozone deficit is replenished through stratospheric chemistry.

Prather, Michael↗
NASA NTRS1974

Measurements of supersonic jet aircraft wakes in the stratosphere

Progress is reported in an experimental program consisting of making supersonic aircraft wakes visible in the stratosphere so that photographs can be taken which yield wake dimensions vs time, and so that aircraft equipped with instruments which measure key exhaust species can find and penetrate the wakes. The object is to provide verification of fluid dynamic and chemical models. Three available models are summarized, and the experimental methods used are described. The Lockheed model predictions correspond in general most closely to experimental wake cross-sectional aerea. NO data are in reasonable agreement with NO predictions, but chemical models are relatively undeveloped, and additional measurements of exhaust products are needed before verification of chemical models becomes possible. However, the overall feasibility of wake visualization for model verification is substantiated. It is emphasized that significant model differences exist that must be resolved before reliable predictions can be made in the wake regimes studied.

Farlow, N. H.↗
NASA NTRS2021

Chemical Transport Models Often Underestimate Inorganic Atmospheric Aerosol Acidity in Remote Regions of the Atmosphere

The inorganic fraction of fine particles affects numerous physicochemical processes in the atmosphere. However, there is large uncertainty in its burden and composition due to limited global measurements. Here, we present observations from eleven different aircraft campaigns from around the globe and investigate how aerosol pH and ammonium balance change from polluted to remote regions, such as over the oceans. Both parameters show increasing acidity with remoteness, at all altitudes, with pH decreasing from about 3 to about -1 and ammonium balance decreasing from almost 1 to nearly 0. We compare these observations against nine widely used chemical transport models and find that the simulations show more scatter (generally R(exp 2) < 0.50) and typically predict less acidic aerosol in the most remote regions. These differences in observations and predictions are likely to result in underestimating the model-predicted direct radiative cooling effect for sulfate, nitrate, and ammonium aerosol by 15-39%.

Chemical transport model↗
NASA NTRS2005

Results and Implications of Mineralogical Models for Chemical Sediments at Meridiani Planum

The Mars Exploration Rover (MER) "Opportunity" has explored chemically-enriched sedimentary outcrops at Meridiani Planum, Mars. In its first year, three different crater sites - Eagle, Fram and Endurance - have been explored. Nineteen high-interest outcrop rocks were investigated by first grinding a hole to reach the interior (using the Rock Abrasion Tool, RAT), and then conducting APXS (alpha particle x-ray spectrometry) analysis, MB (M ssbauer) analysis, and close up imaging (MI, microscopic imager). Sixteen elements and four Fe-bearing minerals were assayed to good accuracy in each sample, producing 380 compositional data points. The Miniature Thermal Emission Spectrometer (Mini- TES) obtained spectra on outcrop materials which provide direct indication of several mineral classes. Preliminary reports on Eagle crater and three RAT samples have been published. Chemical trends and a derived mineralogical model for all RAT d outcrop samples to date has been developed.

Clark, B. C.↗
NASA NTRS2012

Parameterization of Aerosol Sinks in Chemical Transport Models

The modelers point of view is that the aerosol problem is one of sources, evolution, and sinks. Relative to evolution and sink processes, enormous attention is given to the problem of aerosols sources, whether inventory based (e.g., fossil fuel emissions) or dynamic (e.g., dust, sea salt, biomass burning). On the other hand, aerosol losses in models are a major factor in controlling the aerosol distribution and lifetime. Here we shine some light on how aerosol sinks are treated in modern chemical transport models. We discuss the mechanisms of dry and wet loss processes and the parameterizations for those processes in a single model (GEOS-5). We survey the literature of other modeling studies. We additionally compare the budgets of aerosol losses in several of the ICAP models.

Colarco, Peter↗
NASA NTRS1993

Deduction of emissions of source gases using an objective inversion algorithm and a chemical transport model

An inversion algorithm, constructed to deduce the emissions of a source gas required to produce a specified surface concentration, is applied to the observed surface concentrations of CFC 11, methylchloroform, and methane, using a two-dimensional chemical transport model. The information utilized for this deduction process is limited to the measured atmospheric concentration of the source gas, including the associated standard deviations of these measurements. In this way the amount of objective information available in these measurements is assessed. The algorithm is shown to be capable of producing a latitudinal emissions distribution as well as the error bounds on the deduced emission distribution. The 'ill posed' nature of this inverse problem is discussed as well as the implications this has on the spatial and temporal resolution at which emissions can be resolved. Finally, a methane emission distribution is deduced which has the expected seasonal variations and consistent with results from other, more subjective, deduction studies.

Brown, Margaret↗
DOE OSTI2024

A Vertically Resolved Canopy Improves Chemical Transport Model Predictions of Ozone Deposition to North Temperate Forests

Abstract Dry deposition is the second largest tropospheric ozone (O 3 ) sink and occurs through stomatal and nonstomatal pathways. Current O 3 uptake predictions are limited by the simplistic big‐leaf schemes commonly used in chemical transport models (CTMs) to parameterize deposition. Such schemes fail to reproduce observed O 3 fluxes over terrestrial ecosystems, highlighting the need for more realistic treatment of surface‐atmosphere exchange in CTMs. We address this need by linking a resolved canopy model (1D Multi‐Layer Canopy CHemistry and Exchange Model, MLC‐CHEM) to the GEOS‐Chem CTM and use this new framework to simulate O 3 fluxes over three north temperate forests. We compare results with in situ measurements from four field studies and with standalone, observationally constrained MLC‐CHEM runs to test current knowledge of O 3 deposition and its drivers. We show that GEOS‐Chem overpredicts observed O 3 fluxes across all four studies by up to 2×, whereas the resolved‐canopy models capture observed diel profiles of O 3 deposition and in‐canopy concentrations to within 10%. Relative humidity and solar irradiance are strong O 3 flux drivers over these forests, and uncertainties in those fields provide the largest remaining source of model deposition biases. Flux partitioning analysis shows that: (a) nonstomatal loss accounts for 60% of O 3 deposition on average; (b) in‐canopy chemistry makes only a small contribution to total O 3 fluxes; and (c) the CTM big‐leaf treatment overestimates O 3 ‐driven stomatal loss and plant phytotoxicity in these temperate forests by up to 7×. Results motivate the application of fully online vertically explicit canopy schemes in CTMs for improved O 3 predictions.

Vermeuel, Michael P. [Department of Soil, Water, a↗
NASA NTRS2006

Radiative Effect of Clouds on Tropospheric Chemistry in a Global Three-Dimensional Chemical Transport Model

Clouds exert an important influence on tropospheric photochemistry through modification of solar radiation that determines photolysis frequencies (J-values). We assess the radiative effect of clouds on photolysis frequencies and key oxidants in the troposphere with a global three-dimensional (3-D) chemical transport model (GEOS-CHEM) driven by assimilated meteorological observations from the Goddard Earth Observing System data assimilation system (GEOS DAS) at the NASA Global Modeling and Assimilation Office (GMAO). We focus on the year of 2001 with the GEOS-3 meteorological observations. Photolysis frequencies are calculated using the Fast-J radiative transfer algorithm. The GEOS-3 global cloud optical depth and cloud fraction are evaluated and generally consistent with the satellite retrieval products from the Moderate Resolution Imaging Spectroradiometer (MODIS) and the International Satellite Cloud Climatology Project (ISCCP). Results using the linear assumption, which assumes linear scaling of cloud optical depth with cloud fraction in a grid box, show global mean OH concentrations generally increase by less than 6% because of the radiative effect of clouds. The OH distribution shows much larger changes (with maximum decrease of approx.20% near the surface), reflecting the opposite effects of enhanced (weakened) photochemistry above (below) clouds. The global mean photolysis frequencies for J[O1D] and J[NO2] in the troposphere change by less than 5% because of clouds; global mean O3 concentrations in the troposphere increase by less than 5%. This study shows tropical upper tropospheric O3 to be less sensitive to the radiative effect of clouds than previously reported (approx.5% versus approx.20-30%). These results emphasize that the dominant effect of clouds is to influence the vertical redistribution of the intensity of photochemical activity while global average effects remain modest, again contrasting with previous studies. Differing vertical distributions of clouds may explain part, but not the majority, of these discrepancies between models. Using an approximate random overlap or a maximum-random overlap scheme to take account of the effect of cloud overlap in the vertical reduces the impact of clouds on photochemistry but does not significantly change our results with respect to the modest global average effect.

Liu, Hongyu↗
DOE OSTI2024

Quantifying the impacts of marine aerosols over the southeast Atlantic Ocean using a chemical transport model: implications for aerosol–cloud interactions

The southeast Atlantic region, characterized by persistent stratocumulus clouds, has one of the highest uncertainties in aerosol radiative forcing and significant variability across climate models. In this study, we analyze the seasonally varying role of marine aerosol sources and identify key uncertainties in aerosol composition at cloud-relevant altitudes over the southeast Atlantic using the GEOS-Chem chemical transport model. We evaluate simulated aerosol optical depth (AOD) and speciated aerosol concentrations against those collected from ground observations and aircraft campaigns such as LASIC, ORACLES, and CLARIFY, conducted during 2017. The model consistently underestimates AOD relative to AERONET, particularly at remote locations like Ascension Island. However, when compared with aerosol mass concentrations from aircraft campaigns during the biomass burning period, it performs adequately at cloud-relevant altitudes, with a normalized mean bias (NMB) between -3.5 % (CLARIFY) and -7.5 % (ORACLES). At these altitudes, in the model, organic aerosols (63 %) dominate during the biomass burning period, while sulfate (41 %) prevails during austral summer, when dimethylsulfide (DMS) emissions peak in the model. Our findings indicate that marine sulfate can account for up to 69 % of total sulfate during the high-DMS period. Sensitivity analyses indicate that refining DMS emissions and oxidation chemistry may increase sulfate aerosol produced from marine sources, highlighting that there remains large uncertainty as to the role of DMS emissions in the marine boundary layer. Additionally, we find marine primary organic aerosol emissions may substantially increase total organic aerosol concentrations, particularly during austral summer. This study underscores the imperative need to refine marine emissions and their chemical transformations, as aerosols from marine sources are a major component of total aerosols at cloud-relevant altitudes and may impact uncertainties in aerosol radiative forcing over the southeast Atlantic.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2024

Investigating Zonal Asymmetries in Stratospheric Ozone Trends From Satellite Limb Observations and a Chemical Transport Model

This study investigates the origin of a zonal asymmetry in stratospheric ozone trends at northern high latitudes, identified in satellite limb observations over the past two decades. We use a merged data set consisting of ozone profiles retrieved at the University of Bremen from SCIAMACHY and OMPS-LP measurements to derive ozone trends. We also use TOMCAT chemical transport model (CTM) simulations, forced by ERA5 reanalyses, to investigate the factors that drive the asymmetry observed in the long-term changes. By studying seasonally and longitudinally resolved observation-based ozone trends, we find, especially during spring, a well-pronounced asymmetry at polar latitudes with values up to +6 % per decade over Greenland and −5 % per decade over western Russia. The control CTM simulation agrees well with these observed trends, whereas sensitivity simulations indicate that chemical mechanisms involved in the production and removal of ozone, or their changes, are unlikely to explain the observed behavior. The decomposition of TOMCAT ozone time series and ERA5 geopotential height into the first two wavenumber components shows a clear correlation between the two variables in the middle stratosphere and demonstrates a weakening and a shift in the wavenumber-1 planetary wave activity over the past two decades. Finally, the analysis of the polar vortex position and strength points to a decadal oscillation with a reversal pattern at the beginning of the century. The same is found in the ozone trend asymmetry. This further stresses the link between changes in the polar vortex position and the identified ozone trend pattern.

Instrumentation↗
DOE OSTI2024

Modeling Approach for the Aluminum-clad Dry Storage Pilot using HFIR Fuel

To confirm that the dry storage of aluminum-clad research reactor spent nuclear fuel (ASNF) will remain within the safety envelope after applied drying schemes and that the resulting evolution of the gas space composition, temperature, and pressure conditions are understood, a dry storage pilot project is being established. The pilot will incorporate an instrumented lid for discrete interval or for on-demand gas composition and temperature monitoring of two DOE Standard Canisters (DSCs) loaded with three High Flux Isotope Reactor (HFIR) inner cores per DSC. Each DSC would be subjected to a separate alternative candidate drying scheme. Canisters will undergo 1 to 5 years of monitoring, including internal temperature and gas sampling to track pressure and composition changes. This report outlines the approach for modeling the ASNF-in-canister behavior in terms of evolving gas space conditions for the ASNF dry storage pilot using HFIR fuel. The ASNF has an adherent surface oxyhydroxide layer comprised of boehmite/bayerite that generates hydrogen when subjected to irradiation. Three-dimensional multi-physics computational fluid dynamics simulations will be executed to compute the thermal field within the DSC and provide inputs to a chemical model employed to compute pressure buildup as hydrogen is generated in the system. Implemented in Cantera, the chemical model solves gas phase and aluminum oxyhydroxide surface-mediated radiolysis reactions. Gas phase reactions are sourced from Wittman and Hanson (2015), whereas surface-mediated reactions are incorporated by fitting experimental data using an optimization algorithm (Abboud, 2023). Water radiolysis reactions from Wren and Ball (2001) are adopted with modifications as described in Abboud (2023c). Understanding the effect of the hydrogen buildup over time is important for long-term storage safety considerations. Modeling results will include the canister pressure, temperature, and composition evolution from the initial helium backfill with the addition of radiolytically-evolved chemical species (e.g., hydrogen and oxygen). The specific HFIR cores for the pilot program have not yet been selected, and the overall design is still in development. The CFD-chemical model used for this work will be based on prior models with necessary updates to allow for improved accuracy and efficiency. The experimental data obtained from the HFIR demonstration will be used to improve and validate the computational models to predict the ASNF-in-canister behavior.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1989

Analysis of an algae-based CELSS. I - Model development

A steady state chemical model and computer program have been developed for a life support system and applied to trade-off studies. The model is based on human demand for food and oxygen determined from crew metabolic needs. The model includes modules for water recycle, waste treatment, CO2 removal and treatment, and food production. The computer program calculates rates of use and material balance for food, O2, the recycle of human waste and trash, H2O, N2, and food production/supply. A simple noniterative solution for the model has been developed using the steady state rate equations for the chemical reactions. The model and program have been used in system sizing and subsystem trade-off studies of a partially closed life support system.

Holtzapple, Mark T.↗
NASA NTRS2016

Characterizing the Asian Tropopause Aerosol Layer (ATAL) Using Satellite Observations, Balloon Measurements and a Chemical Transport Model

Satellite observations and numerical modeling studies have demonstrated that the Asian Summer Monsoon (ASM) provide a conduit for gas-phase pollutants in south Asia to reach the lower stratosphere. Now, observations from the CALIPSO satellite have revealed the Asian Tropopause Aerosol Layer (ATAL), a summertime accumulation of aerosols in the upper troposphere and lower stratosphere (UTLS), associated with the ASM anticyclone. The ATAL has potential implications for regional cloud properties, climate, and chemical processes in the UTLS. Here, we show in situ measurements from balloon-borne instruments, aircraft, and satellite observations, together with trajectory and chemical transport model (CTM) simulations to explore the origin, composition, physical, and optical properties of aerosols in the ATAL. In particular, we show balloon-data from our BATAL-2015 field campaign to India and Saudi Arabia in summer 2015, which includes in situ backscatter measurements from COBALD instruments, and the first observations of size and volatility of aerosols in the ATAL layer using optical particle counters (OPCs). Back trajectory calculations initialized from CALIPSO observations point to deep convection over North India as a principal source of ATAL aerosols. Available aircraft observations suggest significant sulfur and carbonaceous components to the ATAL, which is supported by simulations using the GEOS-Chem CTM. Source elimination studies conducted with the GEOS-Chem indicate that ATAL aerosols originate primary from south Asian sources, in contrast with some earlier studies.

Fairlie, T. D.↗
DOE OSTI2026

Flame Chemistry Workshop: a perspective on challenges and strategic actions in combustion experiments and chemical kinetics modeling

Continued progress in the development of predictive models for combustion chemistry—including ignition and flame behavior, species evolution, and combustion system performance—relies on overcoming enduring and emerging challenges in experimental measurements, theoretical formulations, and chemical kinetics mechanism construction. As combustion science continues to coincide with advances in sustainable fuels development, plasma technologies, and automated modeling capabilities, the need for coordinated, community-driven strategies is essential. The Flame Chemistry Workshop (FCWS), held biennially before the International Symposium on Combustion, serves as a dedicated platform to identify, consolidate, and address these challenges in a structured and collaborative manner. This perspective arises from discussions at the 7th FCWS in Milan, Italy (2024), and presents a collective view of the critical barriers currently limiting progress. Across the five technical domains discussed during the 7th FCWS – sustainable fuels combustion, advanced diagnostics for combustion measurements, experiments and modeling in plasma combustion, artificial intelligence and automated methods for theory and mechanisms generation, and chemical kinetic models—a series of persistent and emerging scientific challenges were identified, highlighting the need for deeper integration between three areas: theory, experiments, and modeling. In conclusion, the present article concisely describes present challenges that were identified in each of the technical domains in an effort to streamline and coordinate solutions to accelerate progress in combustion science.

Chemical kinetics↗
NASA NTRS1992

Chemical vapor deposition modeling for high temperature materials

The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials.

Goekoglu, Sueleyman↗