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At least 739 records · Page 41

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DOE OSTI2025

Combined TDLAS and chemiluminescence imaging in a flat flame burner operated with NH3/H2 blends

Ammonia is viewed as a viable hydrogen carrier due to favorable storage and transport characteristics. While it can be re-converted to hydrogen at point-of-use via thermal catalytic cracking, direct utilization in combustion systems can result in reduced costs and improved efficiency. A major barrier to this approach is the low flammability and potential for high nitrogen oxide emissions, driven by fuel-bound nitrogen and complex kinetic pathways. While a number of kinetic mechanisms currently exist for simulating ammonia combustion, a major need continues to be direct information about species profiles in easy-to-model systems capable of isolating chemical kinetics from multi-dimensional fluid dynamic effects. This paper reports on recent species measurements made in a flat flame burner using a combined tunable-diode-laser-absorption-spectroscopy (TDLAS) and chemiluminescence imaging approach. Three flame conditions were included representative of NH3/H2 blends, partially cracked NH3 (inc. N2), and 100% NH3 with enhanced air (30% oxygen). Two NIR distributed feedback (DFB) laser diodes were used to determine H2O concentration and temperature (via ratio thermometry) at various radial and axial positions, after which an inverse Abel transform was used to infer centerline values. Companion images were collected using a Princeton Instrument PI-MAX intensified camera equipped with a 105mm UV lens and multiple filter sets targeting OH*, NH*, and NH2* emission. Results were compared to companion Cantera burner-stabilized flame simulations using various kinetic mechanisms. A recent mechanism including excited species chemistry was also included, to investigate whether excited and ground state profiles exhibit significant differences.

ammonia combustion↗

DOE OSTI2024

Subsurface Redox Interactions Regulate Ebullitive Methane Flux in Heterogeneous Mississippi River Deltaic Wetland

Abstract As interfaces connecting terrestrial and ocean ecosystems, coastal wetlands develop temporally and spatially complex redox conditions, which drive uncertainties in greenhouse gas emission as well as the total carbon budget of the coastal ecosystem. To evaluate the role of complex redox reactions in methane emission from coastal wetlands, a coupled reactive‐transport model was configured to represent subsurface biogeochemical cycles of carbon, nitrogen, and sulfur, along with production and transport of multiple gas species through diffusion and ebullition. This model study was conducted at multiple sites along a salinity gradient in the Barataria Basin at the Mississippi River Deltaic Plain. Over a freshwater to saline gradient, simulated total flux of methane was primarily controlled by its subsurface production and consumption, which were determined by redox reactions directly (e.g., methanogenesis, methanotrophy) and indirectly (e.g., competition with sulfate reduction) under aerobic and/or anaerobic conditions. At fine spatiotemporal scales, surface methane fluxes were also strongly dependent on transport processes, with episodic ebullitive fluxes leading to higher spatial and temporal variability compared to the gradient‐driven diffusion flux. Ebullitive methane fluxes were determined by methane fraction in total ebullitive gas and the frequency of ebullitive events, both of which varied with subsurface methane concentrations and other gas species. Although ebullition thresholds are constrained by local physical factors, this study indicates that redox interactions not only determine gas composition in ebullitive fluxes but can also regulate ebullition frequency through gas production.

03 NATURAL GAS↗

NASA NTRS1986

A shock capturing technique for hypersonic, chemically relaxing flows

A fully coupled, shock capturing technique is presented for chemically reacting flows at high Mach numbers. The technique makes use of a total variation diminishing (TVD) dissipation operator which results in sharp, crisp shocks. The eigenvalues and eigenvectors of the fully coupled system, which includes species conversion equations in addition to the gas dynamics equations, are analytically derived for a general reacting gas. Species production terms for a model dissociating gas are introduced and are included in the algorithm. The convective terms are solved using a first-order TVD scheme while the source terms are solved using a fourth-order Runge-Kutta scheme to enhance stability. Results from one-dimensional numerical experiments are shown for a two species and a three species gas.

Eberhardt, S.↗

DOE OSTI2023

Understanding local plant extinctions before it is too late: bridging evolutionary genomics with global ecology

Understanding evolutionary genomic and population processes within a species range is key to anticipating the extinction of plant species before it is too late. However, most models of biodiversity risk under global change do not account for the genetic variation and local adaptation of different populations. Population diversity is critical to understanding extinction because different populations may be more or less susceptible to global change and, if lost, would reduce the total diversity within a species. Here, two new modeling frameworks advance our understanding of extinction from a population and evolutionary angle: Rapid climate change-driven disruptions in population adaptation are predicted from associations between genomes and local climates. Furthermore, losses of population diversity from global land-use transformations are estimated by scaling relationships of species' genomic diversity with habitat area. Overall, these global eco-evolutionary methods advance the predictability – and possibly the preventability – of the ongoing extinction of plant species.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1998

Utilization of UARS Data in Validation of Photochemical and Dynamical Mechanisms in Stratospheric Models

The proposed work utilized Upper Atmosphere Research Satellite (UARS) measurements of short-lived and long-lived species, in conjunction with existing photochemical "box" models, trajectory models, and two-dimensional global models, to elucidate outstanding questions in our understanding of photochemical and dynamical mechanisms in the stratosphere. Particular emphasis was given to arriving at the best possible understanding of the chemical and dynamical contribution to the stratospheric ozone budget. Such understanding will increase confidence in the simulations carried out by assessment models.

Ko, Malcolm K. W.↗

NASA NTRS1998

Utilization of UARS Data in Validation of Photochemical and Dynamical Mechanisms in Stratospheric Models

The proposed work utilized Upper Atmosphere Research Satellite (UARS) measurements of short-lived and long-lived species, in conjunction with existing photochemical "box" models, trajectory models, and two-dimensional global models, to elucidate outstanding questions in our understanding of photochemical and dynamical mechanisms in the stratosphere. Particular emphasis was given to arriving at the best possible understanding of the chemical and dynamical contributions to the stratospheric ozone budget. Such understanding will increase confidence in the simulations carried out by assessment models.

Ko, M. K. W.↗

DOE OSTI2020

Model for the electrical conductivity in dense plasma mixtures

A new density functional theory, average atom based model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented herein. The model takes the temperature, mass density and relative abundances of the species as input. It takes into account partial ionization, ionic structure, and core-valence orthogonality, and uses quantum mechanical calculations of cross sections. Comparison to an existing high fidelity but computationally expensive method reveals good agreement. The new model is computationally efficient and can reach high temperatures. A new mixing rule is also presented that gives reasonably accurate conductivities for high temperature plasma mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

A simplified CFD approach for modeling mass transport in catalytic open-cell foams

A simplified macroscopic CFD approach is presented to model mass transport including chemical reactions in washcoated open-cell foams. The foam is treated as a porous medium. Species conversion during chemical reactions is modeled using appropriate source terms based on reaction rate expressions and modified to account for the mass transport resistances occurring at the fluid-washcoat interfaces and within the washcoat layers. As example, the catalytic CO oxidation over platinum is studied. The simulation results show good agreement with experimental data from literature. A parametric study on washcoat parameters, such as thickness, tortuosity, porosity, and size, is carried out. Increasing the washcoat thickness from 5 to 100 µm or decreasing the tortuosity to porosity ratio from 5 to 20 decreases the CO conversion by 10 %. The proposed model is found to be reliable and has the advantage of lower computational cost, making it a suitable tool for foam-based catalytic reactor design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

On the velocity distribution of ion jets during substorm recovery

The velocity distribution of earthward jetting ions that are observed principally during substorm recovery by satellites at approximately 15-35 earth radii in the magnetotail is quantitatively compared with two different theoretical models - the 'adiabatic deformation' of an initially flowing Maxwellian moving into higher magnetic field strength (model A) and the field-aligned electrostatic acceleration of an initially nonflowing isotropic Maxwellian including adiabatic deformation effects (model B). The assumption is made that the ions are protons or, more generally, that they consist of only one species. It is found that both models can explain the often observed concave-convex shape of isodensity contours of the distribution function.

Birn, J.↗

DOE OSTI2021

Theoretical Analysis of Experimental Data of Sodium Diffusion in Oxidized Molybdenum Thin Films

In this work, the diffusion process of sodium (Na) in molybdenum (Mo) thin films while it was deposited on soda lime glass (SLG) was studied. A small amount of oxygen was present in the chamber while the direct-current (DC) magnetron sputtering was used for the deposition. The substrate temperatures were varied to observe its effect. Such molybdenum films, with or without oxidations, are often used in thin film solar cells, either as back contact or as hole transport layers. Secondary ion mass spectrometry (SIMS) was used to quantify the concentration of the species. A grain diffusion mechanistic model incorporating the effect of grain and grain boundary geometrical shape and size was developed. The model was used to provide an in-depth theoretical analysis of the sodium diffusion in molybdenum thin films that lead to the measured SIMS data. It was observed that not only diffusion coefficients should be considered when analyzing diffusion processes in thin films but also the ratio of grain boundary size to grain size. Both depend on substrate temperature and directly affect the amount of diffused species in the film. The data were analyzed under the light of the film growth speed versus diffusion front speed, the effect of oxygen content, and the effect of substrate temperature on the overall diffusion process. The temperature inversely affects the ratio of grain boundary size and grain size and directly affects the diffusion coefficient, which leads to a preferable temperature at which the highest amount of alkali can be found in the film.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nonthermal Ionization of Kilonova Ejecta: Observable Impacts

The characteristic rapid rise and decline at optical wavelengths of a kilonova is the product of the low ejecta mass (≲0.05 M ⊙ ) and high ejecta velocity (≳0.1c). We show that, even at very early times (≲2 days), regions of ejecta fall below critical density and temperature thresholds at which nonlocal thermodynamic equilibrium (NLTE) effects become important. Here, we present an approximate method for calculating the ionization state of the ejecta that accounts for the NLTE impact of high-energy electrons produced in the beta decay of freshly synthesized r-process elements. We find that incorporating ionization from high-energy electrons produces an “inverted” and “blended” ionization structure, where the most highly ionized species are located in the fastest moving homologous ejecta, and multiple ionization states coexist. In radiation transport calculations, the higher degree of ionization reduces line blanketing in optical bands, leading to improved agreement with the light-curve properties of AT 2017gfo, such as the duration, decay rates, brightness, and colors. Our quasi-NLTE implementation helps to alleviate tensions in kilonova modeling: for high-velocity (∼0.3 c) ejecta components, our models require less mass for a given peak brightness in optical bands, by as much as a factor of 3; our models can explain the presence of observed features associated to Sr II, W III, Se III, and Te III under conditions where LTE models would predict only neutral species; and we naturally predict the coexistence of species like Sr II and Ce III without the need for fine-tuning of the ejecta properties.

High energy astrophysics↗

NASA NTRS1996

CFD Analysis of Modular Thrusters Performance

The effective performance of modular thrusters in an aerospike configuration is difficult to determine. Standard analytical tools are applicable to conventional nozzle shapes, but are limited when applied to an aerospike nozzle (An aerospike nozzle is an altitude compensating external nozzle). Three baseline nozzle shapes are derived using standard analytical procedures. The baseline nozzle sizes are restricted to fill a volume envelope. The three shapes are an axi-symmetric round nozzle, a two dimensional planar square exit nozzle, and a super elliptic round to nearly square nozzle. The integrated (thruster/aerospike) performance of the three nozzles is determined through the use of three dimensional viscous computational fluid dynamic (CFD) calculation where complex features of the flow field can be accurately captured. The resulting installed performance is then used to evaluate the efficiency of these nozzle shapes for aerospike applications. The determination of effective performance of a thruster nozzle integrated into an aerospike nozzle require the solution of the three dimensional turbulent Navier-Stokes equations. The model used in this study consisted of two zones; one of the upstream thruster cowl surface so freestream conditions can be accurately predicted, and two, the aerospike surface beginning with the thruster outflow and extending to the end of the aerospike surface. The numerical grid consisted of over 120,000 nodes and used symmetry on the thruster centerline and edge. A two species non-reacting chemistry model was used to capture the variation of fluid properties between the hot plume base and freestream air. From the results of the three baseline nozzle aerospike calculations, the effictive performance of the nozzle was determined. The flow fields of these calculations do show some variation between the cases. Recirculation zones on the cowl surface is predicted for the two dimensional planar nozzle and a smaller one for the super elliptic nozzle. The recirculation is caused by the strong pressure gradient between the plume and freestream flows. The axi-symmetric nozzle results indicate recirculation zones on the thruster face. These recirculation zones smooth the pressure gradient between the plume and freestream flow limiting the formation of recirculation on the cowl surface. Thruster to thruster interaction is evident for the axi-symmetric and supper elliptic calculation while the two dimensional planar nozzle did not have any lateral expansion in the nozzle, so thruster to thruster interaction is limited. The integrated performance results, at the altitude choosen, show very little variation between the three thruster shapes. This result allows for nozzle shape determination based on additional considerations (thermal, structural, weight) besides performance.

Ungewitter, Ronald J.↗

NASA NTRS2024

Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry

As a blunt body enters a planetary atmosphere, a plasma forms in the hypersonic shock layer and attenuates radio communication causing signal blackout for some duration of the entry sequence. In our previous work,1 computational fluid dynamics (CFD) was applied to model the entry flow around the Mars 2020 spacecraft, including ionization and electron density throughout the flow field, and predict ultra-high frequency (UHF) radio wave attenuation due to electrons. In total, 17 chemical species and their spatial profiles are modelled around the Mars 2020 spacecraft at 11 different points in time during entry. Although the simulation predicted the onset of attenuation well, the timing of the end of the predicted blackout window significantly preceded the end time observed during the 2021 landing. The present work seeks to improve the attenuation model by accounting for the fact that electrons undergo collisions with heavier species in the flow, which is an effect that was neglected in previous analyses. It is determined that including electron collisions increases the overall magnitude of attenuation predicted especially towards the end of the measured attenuation period, improving qualitative agreement between predicted and measured attenuation to both spacecraft receiving the signal from Mars 2020. To explore the remaining uncertainty in signal attenuation predictions further, a sensitivity study is performed to investigate the impact of associative ionization and electron-impact ionization rate coefficients on the electron density predicted by CFD and on the resulting attenuation predictions. These coefficients are believed to contain up to order-of-magnitude uncertainty, and therefore may significantly affect the number density of electrons throughout the flow field. Variations in associative ionization coefficients demonstrate significant impact on the magnitude of attenuation due to variation in the electron density coming from associative ionization. However, the start and end times of the predicted signal attenuation period are only slightly impacted by said variation.

Eve Papajak↗

NASA NTRS2024

Improved Chemistry and Attenuation Models for Communication Blackout Simulation During Mars 2020 Entry

Eve Papajak↗

NASA NTRS1975

Photochemistry of hydrocarbons in the Jovian upper atmosphere

The possibility of catalytic destruction of H by C2H2 in the Jovian upper atmosphere is investigated, and other photochemical hydrocarbon reactions are presented. It is shown that the catalytic action of C2H2 can destroy or preserve atomic hydrogen, depending on the branching ratio of an intermediate reaction and the temperature dependence of various reaction rates. A model Jovian atmosphere is constructed, and the altitude profiles of some species are plotted. It is noted that this model has a greater atomic hydrogen abundance and a lower concentration of C2H2 than previous ones, and that the H profile should be considered as an upper limit for the Jovian atmosphere.

Prasad, S. S.↗

NASA NTRS1980

Spatial distribution of plasma in the Io torus

In situ measurements of ion densities and temperatures have been analyzed to produce profiles of these plasma parameters along the Voyager 1 inbound trajectory between 7 and 5 Jupiter radii. The temperature profile shows a sharp decrease by a factor of 50 between 5.8 and 5.2 Jupiter radii corresponding to a temperature gradient of 7 x 10 to the 5th per Jupiter radius. The electron density profile, inferred from the ion density measurements, has two maxima at 5.7 and 5.3 Jupiter radii. A two-dimensional model of the spatial distribution of various ionic species in the Io plasma torus has been constructed. Using this model a contour map of electron density in a meridional plane has been made, it exhibits a well-defined inner edge to the torus at 5.6 Jupiter radii. The contour map of S(+) ion density indicates that most of the S(+) ions are concentrated close to the centrifugal symmetry surface and radially inward of the larger electron density maximum near 5.7 Jupiter radii.

Bagenal, F.↗

NASA NTRS1980

Response of the global climate to changes in atmospheric chemical composition due to fossil fuel burning

Recent modeling of atmospheric chemical processes (Logan et al, 1978; Hameed et al, 1979) suggests that tropospheric ozone and methane might significantly increase in the future as the result of increasing anthropogenic emissions of CO, NO(x), and CH4 due to fossil fuel burning. Since O3 and CH4 are both greenhouse gases, increases in their concentrations could augment global warming due to larger future amounts of atmospheric CO2. To test the possible climatic impact of changes in tropospheric chemical composition, a zonal energy-balance climate model has been combined with a vertically averaged tropospheric chemical model. The latter model includes all relevant chemical reactions which affect species derived from H2O, O2, CH4, and NO(x). The climate model correspondingly incorporates changes in the infrared heating of the surface-troposphere system resulting from chemically induced changes in tropospheric ozone and methane. This coupled climate-chemical model indicates that global climate is sensitive to changes in emissions of CO, NO(x) and CH4, and that future increases in these emissions could augment global warming due to increasing atmospheric CO2.

Hameed, S.↗

NASA NTRS1994

A two-dimensional model study of the QBO signal in SAGE II NO2 and O3

Calculations of the quasi biennial oscillation (QBO) signal in Stratospheric Aerosol and Gas Experiment (SAGE) II O3 and NO2 data between 1984 and 1991 are presented and have been investigated by using a two-dimensional model. The isentropic 2D model is a fully interactive radiative-dynamical-chemical model in which the eddy fluxes of chemical species are calculated in a consistent manner. The QBO in the model has been forced by relaxing the equatorial zonal wind toward the observations at Singapore allowing the comparison of the model with observations from specific years. The model reproduces the observed vertical structure of the equatorial ozone anomaly with the well-known transition from dynamical to photochemical control at around 28km. The model also reproduces the observed vertical structure of the SAGE II observed NO2 anomaly. The model studies have shown that it is the QBO modulation of NO2 which the main cause of QBO signal in O3 above 30 km. The model also reproduces the observed latitudinal structure of the QBO signals in O3 and NO2. Due to the differing horizontal distribution of O3 and NO(y) the ozone signal shows a distinct phase change in the subtropics whereas the NO2 anomaly gives a broader signal.

Chipperfield, M. P.↗