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At least 415 records · Page 23

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NASA NTRS1983

Diffusive separation of binary mixtures of CO2-H2 in a sonic-orifice expansion

The separation of binary gas mixtures of carbon dioxide and hydrogen in sonic-orifice-generated free jets is investigated over a source Reynolds number range of 100 to 3000 using the well-known electron beam fluorescence technique. The lighter species, hydrogen, is chosen as the minor species in order to examine the extent of the validity of Sherman's first-order diffusive separation theory for large separation. The diffusive separation of mixtures containing approximately 2, 5, and 20 percent hydrogen in carbon dioxide is investigated by experimentally determining the relative number densities of the two species as a function of centerline axial distance within the free jets. Sherman's diffusive separation theory is applied to the jets using axial Mach number profiles which were a combination of experimental and analytical results for gamma = 1.40 expansions. The gamma = 1.40 expansion is shown to approximate the CO2-H2 expansion quite well, and the calculated separation agrees remarkably well with the experimentally determined values.

Mccay, T. D.↗

DOE OSTI2022

Predictive Large-Eddy Simulation of Supercritical-Pressure Reactive Flows in the Cold Ignition Regime

This report describes a one-year study performed under DOE sponsorship, continuing the investigation of high-pressure turbulent reactive flows. The interest is in the effect of the chemical species distribution in high-pressure turbulent flows in the presence of strong temperature gradients as would occur during reactions in realistic flows. The prime example of such flows are boundary layers in which the wall is at a lower temperature than that of the fluid, as would be the case in Diesel engines. Previous DOE BES work in the program further highlighted the importance of the boundary layer as a configuration for fundamental studies: soot formation in boundary layers is still a problem poorly understood and depends on the availability of particular chemical species at that location, and when boundary layer Large Eddy Simulations results were compared with measurements, the agreement was unfavorable, showing that this important ‘unit’ problem is not well understood. To understand this unit problem, modeling and Direct Numerical Simulations of this unit problem were conducted for the simplest possible multispecies system, that is a binary-species system. The results discovered a new phenomenon, that is, Soret effect induced uphill diffusion. The far-reaching implication is that through an imposed wall/fluid temperature difference it is possible to control the distribution of the species in the boundary layer. Because the results have been documented in one paper published in the refereed literature, and also in conference papers, this final report is in the form of an Executive Summary succinctly describing the results and putting them in perspective with respect to existing information. The refereed and conference papers published are individually listed as Appendices and attached to this report. One manuscript is still in progress and is thus not listed.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1981

Studies of the role of metastables and doubly ionized species in the chemical and thermal structure of the Venusian and Martian ionospheres

Models of the upper atmospheres of Mars and Venus were constructed using Viking and Pioneer Venus data. The neutral densities, with the exception of NO, N(4S), N(2D) and N(2P) were taken from the measured values, along with the neutral, ion, and electron temperatures. Using solar fluxes and relevant cross sections, the production rates of ions and neutral fragments by photo and electron impact processes were computed. These production rates were combined with chemical production rates and loss along with one dimensional transport eddy diffusion, molecular and ambi polar diffusion, and thermal diffusion, to determine the densities of ions and odd nitrogen species. Preliminary calculations show that the chemistry of metastables and doubly ionized species is important in the ionospheres of Mars and Venus. Production of N(+) in metastable reactions is particularly important, and it explains the discrepancy between the measurements of earlier models. Production of CO(+) is also affected. Reactions of O(++) and O(+)(2D) with N2 have important consequences for the escape rate of atomic nitrogen from the Martian atmosphere.

Fox, J. L.↗

NASA NTRS1998

Extraterrestrial organic matter: a review

We review the nature of the widespread organic material present in the Milky Way Galaxy and in the Solar System. Attention is given to the links between these environments and between primitive Solar System objects and the early Earth, indicating the preservation of organic material as an interstellar cloud collapsed to form the Solar System and as the Earth accreted such material from asteroids, comets and interplanetary dust particles. In the interstellar medium of the Milky Way Galaxy more than 100 molecular species, the bulk of them organic, have been securely identified, primarily through spectroscopy at the highest radio frequencies. There is considerable evidence for significantly heavier organic molecules, particularly polycyclic aromatics, although precise identification of individual species has not yet been obtained. The so-called diffuse interstellar bands are probably important in this context. The low temperature kinetics in interstellar clouds leads to very large isotopic fractionation, particularly for hydrogen, and this signature is present in organic components preserved in carbonaceous chondritic meteorites. Outer belt asteroids are the probable parent bodies of the carbonaceous chondrites, which may contain as much as 5% organic material, including a rich variety of amino acids, purines, pyrimidines, and other species of potential prebiotic interest. Richer in volatiles and hence less thermally processed are the comets, whose organic matter is abundant and poorly characterized. Cometary volatiles, observed after sublimation into the coma, include many species also present in the interstellar medium. There is evidence that most of the Earth's volatiles may have been supplied by a 'late' bombardment of comets and carbonaceous meteorites, scattered into the inner Solar System following the formation of the giant planets. How much in the way of intact organic molecules of potential prebiotic interest survived delivery to the Earth has become an increasingly debated topic over the last several years. The principal source for such intact organics was probably accretion of interplanetary dust particles of cometary origin.

NASA Discipline Exobiology↗

DOE OSTI2025

Mesophyll conductance and cell wall composition: insights from a meta‐analysis across species

Mesophyll conductance (g m ) plays a critical role in plant photosynthesis by regulating the diffusion of CO 2 from substomatal cavities to the site of carbon fixation within the chloroplasts. Despite its importance, our understanding of the factors influencing g m , particularly the role of cell wall properties, remains incomplete. In this issue of New Phytologist , Roig-Oliver et al. ( 2025 ; pp. 2384–2391) address this knowledge gap through a comprehensive meta-analysis across multiple species from the major clades of land plants. By analyzing trends in g m and two other key physiological parameters – the ratio of pectin to cellulose and hemicellulose in the cell wall by weight (P/(C + H)), and cell wall thickness (T cw ) – their findings reveal strong correlations of gm with the combination of P/(C + H) and T cw , where g m is directly proportional to P/(C + H) and inversely proportional to T cw . This work not only underscores the influence of cell wall composition on CO 2 diffusion but also provides a valuable framework for further experimental and modeling studies. By shedding light on the dynamic properties of cell walls, shaped by both composition and environmental regulation, this study opens new frontiers for understanding and improving photosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1996

Hydrocarbon photochemistry in the upper atmosphere of Jupiter

The hydrocarbon photochemistry in the upper atmosphere of Jupiter is investigated using a one-dimensional, photochemical-diffusive, and diurnally averaged model. The important chemical cycles and pathways among the major species are outlined and a standard model for the North Equatorial Belt region is examined in detail. It is found that several traditionally dominant chemical pathways among the C and C2 species are replaced in importance by cycles involving C-C4 species. The pressure and altitude profiles of mixing ratios for several observable hydrocarbon species are compared with available ultraviolet- and infrared-derived abundances. The results of sensitivity studies on the standard model with respect to variations in eddy diffusion profile, solar flux, atomic hydrogen influx, latitude, temperature, and important chemical reaction rates are presented. Measured and calculated airglow emissions of He at 584 angstroms and H at 1216 angstroms are also used to provide some constraints on the range of model parameters. The relevance of the model results to the upcoming Galileo mission is briefly discussed. The model is subject to considerable improvement; there is a great need for laboratory measurements of basic reaction rates and photodissociation quantum yields, even for such simple species as methylacetylene and allene. Until such laboratory measurements exist there will be considerable uncertainty in the understanding of the C3 and higher hydrocarbons in the atmospheres of the jovian planets.

NASA Discipline Number 52-20↗

NASA NTRS1999

Effects of Structure and Hydrodynamics on the Sooting Behavior of Spherical Microgravity Diffusion Flames

Recent experimental, numerical and analytical work has shown that the stoichiometric mixture fraction (Z(sub st)) can have a profound effect on soot formation in diffusion flames. These findings were obtained at constant flame temperature (T(sub ad)), employing the approach described in Du and Axelbaum (1995, 1996). For example, a fuel mixture containing 1 mole of ethylene and 11.28 moles of nitrogen burning in pure oxygen ((Z(sub st)) = 0.78) has the same adiabatic flame temperature (2370 K) as that of pure ethylene burning in air ((Z(sub st)) = 0.064). An important finding of these works was that at sufficiently high (Z(sub st)), flames remain blue as strain rate approaches zero in counterflow flames, or as flame height and residence time approach infinity in coflowing flames. Lin and Faeth (1996a) coined the term permanently blue to describe such flames. Two theories have been proposed to explain the appearance of permanently-blue flames at high (Z(sub st)). They are based on (1) hydrodynamics and (2) flame structure. Previous experimental studies in normal gravity are not definitive as to which, if either, mechanism is dominant because both hydrodynamics and structure suppress soot formation at high (Z(sub st)) in coflowing and counterflowing diffusion flames. In counterflow flames with (Z(sub st)) < 0.5 streamlines at the flame sheet are directed toward the fuel. Newly formed soot is convected into richer regions, favoring soot growth over oxidation. For (Z(sub st)) > 0.5, convection at the flame is toward the oxidizer, thus enhancing soot oxidization. Thus, in counterflow flames, hydrodynamics causes soot to be convected towards the oxidizer at high (Z(sub st)) which suppresses soot formation. Axelbaum and co-workers maintain that while the direction of convection can impact soot growth and oxidation, these processes alone cannot cause permanently-blue flames. Soot growth and oxidation are dependent on the existence of soot particles and the presence of soot is invariably accompanied by yellow luminosity. Soot-particle inception, on the other hand, arises from gas-phase reactions and its dependence on flow direction is weak, similar to that of other gas-phase reactions in flames. For example, when the flame moves across the stagnation plane no significant changes in flame chemistry are observed. Furthermore, since the soot-inception zone has a finite thickness, soot has been produced in counterflow flames with (Z(sub st)) > 0.5. For large (Z(sub st)) the fuel concentration decreases and oxygen concentration increases in the soot forming regions of the flame. This yields a shift in the OH profile toward the fuel side of the flame, and this shift can dramatically influence soot inception because it essentially narrows the soot inception zone. Soot-free (permanently-blue) conditions can be realized when the structure of the flame is adjusted to the extent that significant oxidizing species exist on the fuel side of the flame at temperatures above the critical temperature for soot inception, ca. 1250 K. In previously considered flames it was impossible to independently vary flame structure and convection direction. In contrast, spherical diffusion flames (which generally require microgravity) allow both properties to be varied independently. We altered structure (Z(sub st)) by exchanging inert between the oxidizer and the fuel and we independently varied convection direction at the flame sheet by interchanging the injected and ambient gases. In this work we established four flames: (a) ethylene issuing into air, (b) diluted ethylene issuing into oxygen, (c) air issuing into ethylene, and (d) oxygen issuing into diluted ethylene. (Z(sub st)) is 0.064 in flames (a) and (c) and 0.78 in flames (b) and (d). The convection direction is from fuel to oxidizer in flames (a) and (b) and from oxidizer to fuel in flames (c) and (d). Under the assumption of equal diffusivities of all species and heat, the stoichiometric contours of these flames have identical temperatures and nitrogen concentrations.

Sunderland, P. B.↗

NASA NTRS1979

Gravity wave propagation in a diffusively separated atmosphere with height-dependent collision frequencies

Numerical calculations of gravity wave propagation through a two-component thermosphere with vertically-varying inter-species collision frequencies are performed using a direct integration method. Reflection of upgoing gravity wave energy into downgoing gravity waves appears to be small though nonnegligible at typical thermospheric periods and wavelengths. Coupling into diffusion waves is completely insignificant in most cases and may be determined in part by the relative abundance of the minor species. Temperature perturbation differences between species can be greater than 10% above 300 km altitude even though coupling into diffusion waves is small. Diffusive dissipation of gravity wave energy can be significant in the lower thermosphere and may be comparable to dissipation by viscosity and heat conduction below about 225 km altitude. Heating by diffusive dissipation may also be comparable to direct heating by solar radiation in the lower thermosphere. As a result of dissipative filtering of long-period and short-wavelength waves and the sensitivity of He-N2 density perturbation phase differences to diffusion, the AE-C satellite wave observations can only be fit by internal gravity waves with periods no greater than about 25 min and horizontal wavelengths no less than about 200 km.

Del Genio, A. D.↗

DOE OSTI2022

Chemical and isotopic evolution of flowback fluids from the Utica Gas Shale Play, Eastern Ohio USA

For this work, hydraulic fracturing flowback fluids were collected from two Utica/Point Pleasant well pads in eastern Ohio. One site was in the wet gas zone (UPPW), while the site ~50 km south consisted of four wells on the same pad in the dry gas zone (UPPS). Samples of input fluids also were collected before and during hydraulic fracturing. Flowback fluids are Na-Ca-Cl brines with total dissolved salt (TDS) concentrations that increase over several months from ~100 to 200 g/L. The slightly higher TDS of the dry gas fluids are in part due to recycled flowback used as input fluids, and in part due to lower volume of water used in hydraulic fracturing. Concentrations of most major ions (Ca 2+ , Mg 2+ , Na + , Sr2 + , Fe, Mn, Cl – , Br – ) are similar for the five wells sampled, although small but systematic changes occur in the major element ratios over time. Most notably, an increase in the Sr/Cl ratio corresponds to an increase in the 87 Sr/ 86 Sr ratio in the fluids, suggesting interactions with a more radiogenic Sr source in the subsurface. Dissolved Ba concentrations and Ra activities were different between the two sites, reflecting a high SO 4 2– fluid used at the UPPW site, and water-rock reactions occurring during hydraulic fracturing at the UPPS site. Water oxygen (δ 18 O) and hydrogen (δD) isotopes for input fluids used in the UPPW4 well and fresh water used for the UPPS wells fall on the Global Meteoric waterline (GMWL). Flowback fluids from both sites are relatively enriched in δ 18 O and δD compared to the input, but do not appear to follow a simple mixing trend, suggesting reaction and isotopic exchange with carbonates and fractionation due to imbibition in the rock. Cl isotopes, δ 37 Cl in the FP fluids varied from ~ –0.43 to +0.13‰, the largest variation was observed in the earlier stages of flowback, while in the later stages δ 37 Cl exhibited a small but systematic increase over time, suggesting diffusion control of isotopic composition. Some of the trace species measured (dissolved Fe, Mn, thiosulfate and organic acids) do not follow the same trends as the major ions, suggesting contributions from input fluids, or microbially mediated reactions are exerting control on their concentrations. Input water chemistry exerts an important control on the Sr and Ba concentrations in flowback water. High SO 4 2– in the input fluids used for hydraulically fracturing the wet gas well leads to precipitation of barite-celestite in flowback fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Improved treatment of multi-material cells in thermal radiation transport codes

High-energy-density physics simulations with non-conformal meshes of materials require a multi-material (MM) closure that affects the thermal radiation transport (TRT). We propose a set of novel closures that work for an arbitrary number of materials, both grey and multigroup energy discretizations, and any angular discretization (such as Sn, IMC, or diffusion). For each spatial cell, our closures let each species (ion and electron) of each material have its own temperature, density, and internal energy, but use a single radiation distribution that interacts with all materials within the cell. Our closures maintain energy conservation, do not incur increased computational cost in the TRT solve itself, are compatible with single-material TRT solvers, and do not make any temperature-equilibrium assumptions. Here we test our closures on a wide range of increasingly realistic problems and find them to be robust.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this study, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.

3D–1D coupled blood flow models↗

DOE OSTI2023

Ab Initio Calculations on the Ground and Excited Electronic States of Thorium–Ammonia, Thorium–Aza-Crown, and Thorium–Crown Ether Complexes

Positively charged metal–ammonia complexes are known to host peripheral, diffuse electrons around their molecular skeleton. The resulting neutral species form materials known as expanded or liquid metals. Alkali, alkaline earth, and transition metals have been investigated previously in experimental and theoretical studies of both the gas and condensed phase. This work is the first ab initio exploration of an f-block metal–ammonia complex. The ground and excited states are calculated for Th0–3+ complexes with ammonia, crown ethers, and aza-crown ethers. For Th3+ complexes, the one valence electron Th populates the metal’s 6d or 7f orbitals. For Th0–2+, the additional electrons prefer occupation of the outer s- and p-type orbitals of the complex, except Th(NH3)10, which uniquely places all four electrons in outer orbitals of the complex. Although thorium coordinates up to ten ammonia ligands, octa-coordinated complexes are more stable. Crown ether complexes have a similar electronic spectrum to ammonia complexes, but excitations of electrons in the outer orbitals of the complex are higher in energy. Aza-crown ethers disfavor the orbitals perpendicular to the crowns, attributed to the N-H bonds pointing along the plane of the crowns.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1984

Ceramic microstructure and adhesion

When a ceramic is brought into contact with a ceramic, a polymer, or a metal, strong bond forces can develop between the materials. The bonding forces will depend upon the state of the surfaces, cleanliness and the fundamental properties of the two solids, both surface and bulk. Adhesion between a ceramic and another solid are discussed from a theoretical consideration of the nature of the surfaces and experimentally by relating bond forces to interface resulting from solid state contact. Surface properties of ceramics correlated with adhesion include, orientation, reconstruction and diffusion as well as the chemistry of the surface specie. Where a ceramic is in contact with a metal their interactive chemistry and bond strength is considered. Bulk properties examined include elastic and plastic behavior in the surficial regions, cohesive binding energies, crystal structures and crystallographic orientation. Materials examined with respect to interfacial adhesive interactions include silicon carbide, nickel zinc ferrite, manganese zinc ferrite, and aluminum oxide. The surfaces of the contacting solids are studied both in the atomic or molecularly clean state and in the presence of selected surface contaminants.

Buckley, D. H.↗

NASA NTRS1985

Ceramic microstructure and adhesion

Buckley, D. H.↗

NASA NTRS1986

Depletions and extinction curves for lines of sight through the outer edges of truly dense molecular clouds

Observations of a few moderately reddened (0.3 is less than E(B-V) is less than 0.6) lines of sight through the outer edges of truly dense molecular clouds, not only show the overall depletions in these clouds to be as much as 0.5 (dex) greater than in comparably reddened diffuse clouds, but reveal a possible tendency for certain species to deplete preferentially. Possible methods of depletions are discussed.

Joseph, C. L.↗

NASA NTRS1991

Simultaneous temperature and multi-species measurements in opposed jet flames of nitrogen-diluted hydrogen and air

A narrowband UV Raman scattering system is used to obtain measurement profiles of major and minor species concentrations, temperature, and mixture fraction in opposed jet diffusion flames. The measurement profiles can be compared to previously obtained temperature and concentration profiles (Pellett et al., 1989), obtained using CARS, and they can also be qualitatively compared to the predicted concentration and temperature profiles in pure hydrogen/air flames (Gutheil and Williams, 1990) and in diluted hydrogen/air flames (Dixon-Lewis and Missaghi, 1988; Ho and Isaac, 1991). The applied stress-rates for the two flame conditions studied are 240/s and 340/s, with respective hydrogen concentrations in the fuel jet of 0.67 and 0.83, on a mole fraction basis (0.13 and 0.26 hydrogen mass fractions, respectively).

Wehrmeyer, J. A.↗

NASA NTRS1991

Laser Raman diagnostics in subsonic and supersonic turbulent jet diffusion flames

Ultraviolet (UV) spontaneous vibrational Raman scattering combined with laser-induced predissociative fluorescence (LIPF) is developed for temperature and multi-species concentration measurements. Simultaneous measurements of temperature, major species (H2, O2, N2, H2O), and minor species (OH) concentrations are made with a 'single' narrow band KrF excimer laser in subsonic and supersonic lifted turbulent hydrogen-air diffusion flames. The UV Raman system is calibrated with a flat-flame diffusion burner operated at several known equivalence ratios from fuel-lean to fuel-rich. Temperature measurements made by the ratio of Stokes/anti-Stokes signal and by the ideal gas law are compared. The single shot measurement precision for concentration and temperature measurement is 5 to 10 pct. Calibration constants and bandwidth factors are determined from the flat burner measurements and used in a data reduction program to arrive at temperature and species concentration measurements. These simultaneous measurements of temperature and multi-species concentrations allow a better understanding of the complex turbulence-chemistry interactions and provide information for the input and validation of CFD models.

Cheng, T. S.↗

NASA NTRS2006

Diffusion Flame Stabilization

Diffusion flames are commonly used for industrial burners in furnaces and flares. Oxygen/fuel burners are usually diffusion burners, primarily for safety reasons, to prevent flashback and explosion in a potentially dangerous system. Furthermore, in most fires, condensed materials pyrolyze, vaporize, and burn in air as diffusion flames. As a result of the interaction of a diffusion flame with burner or condensed-fuel surfaces, a quenched space is formed, thus leaving a diffusion flame edge, which plays an important role in flame holding in combustion systems and fire spread through condensed fuels. Despite a long history of jet diffusion flame studies, lifting/blowoff mechanisms have not yet been fully understood, compared to those of premixed flames. In this study, the structure and stability of diffusion flames of gaseous hydrocarbon fuels in coflowing air at normal earth gravity have been investigated experimentally and computationally. Measurements of the critical mean jet velocity (U(sub jc)) of methane, ethane, or propane at lifting or blowoff were made as a function of the coflowing air velocity (U(sub a)) using a tube burner (i.d.: 2.87 mm). By using a computational fluid dynamics code with 33 species and 112 elementary reaction steps, the internal chemical-kinetic structures of the stabilizing region of methane and propane flames were investigated. A peak reactivity spot, i.e., reaction kernel, is formed in the flame stabilizing region due to back-diffusion of heat and radical species against an oxygen-rich incoming flow, thus holding the trailing diffusion flame. The simulated flame base moved downstream under flow conditions close to the measured stability limit.

Takahashi, Fumiaki↗