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NASA NTRS1973

Magnetic storm characteristics of the thermosphere.

Energy and diffusive mass transport associated with the thermospheric circulation are considered in a self-consistent, though mathematically relatively simple, form to describe in a three-dimensional two-constituent model magnetic storm characteristics in composition (N2, O, and He), temperature, and mass-density. It is shown that during disturbed conditions the latitudinal variations of composition and gas temperature reflect the local nature of the magnetic storm heat input assumed to be primarily confined to the auroral zones. Thereby gas temperature and N2 increase, He decreases, and O remains constant through the auroral zones at exospheric heights (due to the superposition of temperature and diffusion effects) in agreement with Ogo 6 mass spectrometer measurements. In contrast, the magnetic storm response in the total mass density is characterized by a strong worldwide component and a relatively insignificant increase toward the poles.

Mayr, H. G.↗

NASA NTRS1972

Magnetic storm characteristics of the thermosphere

Energy and diffusive mass transport associated with the thermospheric circulation are considered in a self-consistent, though mathematically relatively simple form to describe in a three-dimensional two-constituent model magnetic storm characteristics in composition (N2, O, and He), temperature and mass-density. It is shown that during disturbed conditions the latitudinal variations of composition and gas temperature T sub g reflect the local nature of the magnetic storm heat input assumed to be primarily confined to the auroral zones. Thereby T sub g and N2 increase, He decreases and O remains constant through the auroral zones at exospheric heights (due to the superposition of temperature and diffusion effects) in agreement with OGO-6 mass spectrometer measurements. In contrast, the magnetic storm response in the total mass density is characterized by a strong world-wide component and a relatively insignificant increase toward the poles with the density peak occurring between two (poles) and eight (equator) hours after the maximum energy input, in substantial agreement with satellite drag data.

Mayr, H. G.↗

NASA NTRS2007

Effects of Lewis Number on Temperatures of Spherical Diffusion Flames

Spherical diffusion flames supported on a porous sphere were studied numerically and experimentally. Experiments were performed in 2.2 s and 5.2 s microgravity facilities. Numerical results were obtained from a Chemkin-based program. The program simulates flow from a porous sphere into a quiescent environment, yields both steady-state and transient results, and accounts for optically thick gas-phase radiation. The low flow velocities and long residence times in these diffusion flames lead to enhanced radiative and diffusive effects. Despite similar adiabatic flame temperatures, the measured and predicted temperatures varied by as much as 700 K. The temperature reduction correlates with flame size but characteristic flow times and, importantly, Lewis number also influence temperature. The numerical results show that the ambient gas Lewis number would have a strong effect on flame temperature if the flames were steady and nonradiating. For example, a 10% decrease in Lewis number would increase the steady-state flame temperature by 200 K. However, for these transient, radiating flames the effect of Lewis number is small. Transient predictions of flame sizes are larger than those observed in microgravity experiments. Close agreement could not be obtained without either increasing the model s thermal and mass diffusion properties by 30% or reducing mass flow rate by 25%.

Santa, K. J.↗

NASA NTRSDate not supplied

A Unified SHOC-MF Boundary Layer Parameterization in the NASA Goddard Earth Observing System Model

We present results from a novel extension of the boundary layer parameterization in the NASA Goddard Earth Observing System (GEOS) model. An Eddy Diffusivity-Mass Flux (EDMF) multi-plume updraft scheme was previously implemented in GEOS. Here we replace the K-profile eddy diffusivity scheme of Lock et. al. (2000) with the Simplified Higher Order Closure (SHOC; Bogenschutz and Krueger, 2013). The scheme prognoses turbulent kinetic energy, and derives buoyancy flux, cloud fraction and condensate from a trivariate double-gaussian joint PDF. The original SHOC scheme is modified in two significant respects: (i) contributions from the EDMF updrafts are included in estimates of all higher order moments used to determine the PDF; and (ii) the second and third moments of total water are made prognostic variables, with source terms associated with EDMF updrafts. The predicted higher order moments as well as updraft and environmental properties are compared with large eddy simulations in several case studies. Results indicate that many higher order moments are underestimated when the mass flux contribution is neglected.

Nathan Arnold↗

NASA NTRSDate not supplied

A Unified SHOC-MF Boundary Layer Parameterization in the NASA Goddard Earth Observing System Model

Nathan Arnold↗

DOE OSTI2021

Numerical evaluation of AGR-2 fission product release

The AGR-2 experiment produced normal operation and accident condition fuel performance data for tri-structural isotropic (TRISO) particles with UCO and UO 2 kernels. Data for compacts with no failed particles and for compacts with one or more failed particles are available. To model the fission product diffusion and release from these compacts, it is important to consider the computational mesh as well as the heat conduction and mass diffusion properties of the materials in a TRISO particle. Code and solution verification studies with the Bison fuel performance code were performed to show that the code is computing correct solutions. Bison comparisons to post-irradiation examination data and PARFUME predictions were made for several sets of compacts. Furthermore, these comparisons considered silver, cesium, strontium, and krypton with and without failed particles. Bison predictions closely match those of PARFUME, while both codes generally overpredict post-irradiation examination data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRSDate not supplied

Development of a Unified SHOC-EDMF PBL Parameterization in the NASA GEOS Model

We present results from a novel extension of the boundary layer parameterization in the NASA Goddard Earth Observing System (GEOS) model. An Eddy Diffusivity-Mass Flux (EDMF) multi-plume updraft scheme was previously implemented in GEOS. Here we replace the K-profile eddy diffusivity scheme of Lock et. al. (2000) with the Simplified Higher Order Closure (SHOC). The scheme prognoses turbulent kinetic energy, and derives buoyancy flux, cloud fraction and condensate from a trivariate double-gaussian joint PDF. The original SHOC scheme is modified in two significant respects: (i) contributions from the EDMF updrafts are included in estimates of all higher order moments used to determine the PDF; and (ii) the second and third moments of total water are made prognostic variables, with source terms associated with EDMF updrafts. The predicted higher order moments as well as updraft and environmental properties are compared with large eddy simulations in several case studies.

SHOC-EDMF↗

DOE OSTI2022

The effect of saturated thermal conduction on clouds in a hot plasma

We numerically investigate the internal evolution of multiphase clouds, which are at rest with respect to an ambient, highly ionized medium (HIM) representing the hot component of the circumgalactic medium. Time-dependent saturated thermal conduction and its implications like condensation rates and mixing efficiency are assessed in multiphase clouds. Our simulations are carried out by using the adaptive mesh refinement code FLASH. The model clouds are initially in both hydrostatic and thermal equilibrium and are in pressure balance with the HIM. Thus, they have steep gradients in both temperature and density at the interface to HIM leading to non-negligible thermal conduction. Several physical processes are considered numerically or semi-analytically: thermal conduction, radiative cooling and external heating of gas, self-gravity, mass diffusion, and dissociation of molecules and ionization of atoms. It turns out that saturated thermal conduction triggers a continuous condensation irrespective of cloud mass. Dynamical interactions with ambient HIM all relate to the radial density gradient in the clouds: (1) mass flux due to condensation is the higher the more homogeneous the clouds are; (2) mixing of condensed gas with cloud gas is easier in low-mass clouds, because of their shallower radial density gradient; and thus (3) accreted gas is distributed more efficiently. A distinct and sub-structured transition zone forms at the interface between cloud and HIM, which starts at smaller radii and is much narrower as deduced from analytical theory.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Mass Changes the Diffusion Coefficient of Particles with Ligand-Receptor Contacts in the Overdamped Limit

Inertia does not generally affect the long-time diffusion of passive overdamped particles in fluids. Yet a model starting from the Langevin equation predicts a surprising property of particles coated with ligands that bind reversibly to surface receptors: heavy particles diffuse more slowly than light ones of the same size. We show this by simulation and by deriving an analytic formula for the mass-dependent diffusion coefficient in the overdamped limit. We estimate the magnitude of this effect for a range of biophysical ligand-receptor systems, and find it is potentially observable for tailored micronscale DNA-coated colloids.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1969

Mass dependence of self-diffusion in iron.

Mass dependence of self diffusion in Fe by serial sectioning in alpha, gamma and delta phases, determining isotope effect with Fe radioactive isotopes

Graham, D.↗

NASA NTRS1987

The crucial role of cooling in the making of molecular clouds and stars

The role that velocity or pressure fluctuations in the H I clouds medium can play in initiating compression of sub-Jeans mass diffuse clouds is outlined. The frequently discussed idea is reviewed that substantial overpressures arising in the warm, medium and/or highly supersonic compressions of H I clouds can push sub-Jeans mass clumps to densities where gravity can take over and complete the star formation process. A nonequilibrium model is used to analyze the impact of external disturbances on gas clouds, and estimates of the required disturbance amplitudes are substantially reduced from previous estimates based on equilibrium arguments. The results reveal that a cloud which cools under compression is particularly sensitive to mild disturbances from its environment. Furthermore, the specific energy required to trigger effective compressions in a cooling medium is nearly independent of the cloud's mass. It is proposed that mildly nonlinear disturbances play a primary role in the formation of molecular cloud and stars.

Tohline, Joel E.↗

DOE OSTI2021

Temperature and salt controlled tuning of protein clusters

The formation of molecular assemblies in protein solutions is of strong interest both from a fundamental viewpoint and for biomedical applications. While ordered and desired protein assemblies are indispensable for some biological functions, undesired protein condensation can induce serious diseases. As a common cofactor, the presence of salt ions is essential for some biological processes involving proteins, and in aqueous suspensions of proteins can also give rise to complex phase diagrams including homogeneous solutions, large aggregates, and dissolution regimes. Here, we systematically study the cluster formation approaching the phase separation in aqueous solutions of the globular protein BSA as a function of temperature (T), the protein concentration (c p ) and the concentrations of the trivalent salts YCl 3 and LaCl 3 (c s ). As an important complement to structural, i.e. time-averaged, techniques we employ a dynamical technique that can detect clusters even when they are transient on the order of a few nanoseconds. By employing incoherent neutron spectroscopy, we unambiguously determine the short-time self-diffusion of the protein clusters depending on c p , c s and T. We determine the cluster size in terms of effective hydrodynamic radii as manifested by the cluster center-of-mass diffusion coefficients D. For both salts, we find a simple functional form D(c p , c s , T) in the parameter range explored. The calculated inter-particle attraction strength, determined from the microscopic and short-time diffusive properties of the samples, increases with salt concentration and temperature in the regime investigated and can be linked to the macroscopic behavior of the samples.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1984

Effect of growth parameters on compositional variations in directionally solidified HgCdTe alloys

A series of Hg(1-x)Cd(x)Te alloy crystals was grown by directional solidification with compositions ranging from x = 0.2 to x = 0.4. The measured axial compositional profiles were interpreted in terms of an exact numerical solution of the appropriate diffusion equation that takes into account both the variations of the segregation coefficient and solidification rate with composition. The solutions for all growth rates agree generally well with the experimental data, and confirm earlier observations that employed approximate analytical solutions. The effective mass diffusion coefficients showed no significant composition or melt temperature dependence. Slightly higher diffusion coefficients were obtained, however, for the highest growth rates.

Szofran, F. R.↗

DOE OSTI2023

Irradiation-enhanced Interactions at UO 2 /Al 2 O 3 /Al Interfaces

Combustion synthesis is used to prepare thin UO 2 films on aluminum alloy substrates. This simple preparation method involves electrospraying uranyl nitrate + acetylacetone + 2-methoxyethanol solution on the substrate, followed by a short annealing at 350 or 550 °C. The irradiation of films with a 40 Ar 2+ ion beam (energy of 1.7 MeV and fluences of 7.7 × 10 16 and 1.3 × 10 17 ions/cm 2 ) is conducted to investigate irradiation-induced restructuring processes. High-resolution transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) investigations show that the annealing temperature significantly influences the crystallinity and stability of materials during irradiation. A small amount of Mg in the alloy substrate diffuses into the amorphous Al 2 O 3 interfacial layer between the film and the substrate. Local thermal spikes from the incoming ions facilitate the irradiation-induced mixing of immiscible Al 2 O 3 and UO 2 for the materials prepared at 350 °C. This mass diffusion produces relatively large cavities at the interface. Selective diffusion of a more significant amount of Mg for the materials prepared at 550 °C suppresses the mixing of the Al 2 O 3 interlayer with the film but forms Mg y U 1–y O 2±x solid solutions during irradiation. Local thermal heating triggers the precipitation of a discontinuous crystalline MgO layer close to the film surface. As a result, the enhanced and selective diffusion of Mg into the film makes the materials prepared at 550 °C more robust and mechanically stable than those prepared at 350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Physical effects on compact high-velocity clouds in the circumgalactic medium

ABSTRACT We numerically investigate the evolution of compact high-velocity clouds (CHVCs) passing through a hot, tenuous gas representing the highly ionized circumgalactic medium (CGM) by applying the adaptive-mesh refinement code flash. The model clouds start from both hydrostatic and thermal equilibrium and are in pressure balance with the CGM. Here, we present 14 models, divided into two mass categories and two metallicities each and different velocities. We allow for self-gravity and thermal conduction or not. All models experience mass diffusion, radiative cooling, and external heating leading to dissociation and ionization. Our main findings are (1) self-gravity stabilizes clouds against Rayleigh–Taylor instability, which is disrupted within 10 sound-crossing times without; (2) clouds can develop Jeans-instable regions internally even though they are initially below Jeans mass; (3) all clouds lose mass by ram pressure and Kelvin–Helmholtz instability; (4) thermal conduction substantially lowers mass-loss rates, by this, extending the clouds’ lifetimes, particularly, more than doubling the lifetime of low-mass clouds; (5) thermal conduction leads to continuous, filamentary stripping, while the removed gas is heated up quickly and mixes efficiently with the ambient CGM; (6) without thermal conduction the removed gas consists of dense, cool, clumpy fragments; (7) thermal conduction might prevent CHVCs from forming stars; and (8) clouds decelerated by means of drag from the ambient CGM form head-tail shapes and collapse after they reach velocities characteristic for intermediate-velocity clouds. Conclusively, only sophisticated modelling of CHVCs as non-homogeneous and non-isothermal clouds with thermal conduction and self-gravity explains observed morphologies and naturally leads to the suppression of star formation.

Sander, Bastian↗

DOE OSTI2022

A Time-Varying Model for Predicting Formaldehyde Emission Rates in Homes

Recent studies have succeeded in relating emissions of various volatile organic compounds to material mass diffusion transfer using detailed empirical characteristics of each of the individual emitting materials. While significant, the resulting models are often scenario specific and/or require a host of individual component parameters to estimate emission rates. This study developed an approach to estimate aggregated emissions rates based on a wide number of field measurements. We used a multi-parameter regression model based on previous mass transfer models to predict formaldehyde emission rate for a whole dwelling using field-measured, time-resolved formaldehyde concentrations, air exchange rates, and indoor environmental parameters in 63 California single-family houses built between 2011 and 2017. The resulting model provides time-varying formaldehyde emission rates, normalized by floor area, for each study home, assuming a well-mixed mass balance transport model of the home, and a well-mixed layer transport model of indoor surfaces. The surface layer model asserts an equilibrium concentration within the surface layer of the emitted materials that is a function of temperature and RH; the dwelling ventilation rate serves as a surrogate for indoor concentration. We also developed a more generic emission model that is suitable for broad prediction of emission for a population of buildings. This model is also based on measurements aggregated from 27 homes from the same study. We showed that errors in predicting household formaldehyde concentrations using this approach were substantially less than those using a traditional constant emission rate model, despite requiring less unique building information.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Control of Meridional Flow by a Non-Uniform Rotational Magnetic Field

The diffusive mass transfer of species during crystal growth in vertical ampoules is significantly affected by fluid flow in the liquid mother phase (melt). For electrically conductive melts, an elegant way of remotely inducing and controlling this flow is by utilizing a uniform rotational magnetic field (RMF) in the transverse direction. It induces an azimuthal flow which tends to homogenize the thermal and solutal fields. The rotating field also reduces the diffusion boundary layer, stabilizes temperature fluctuations, and promotes better overall crystal growth. For moderate strengths of the applied magnetic field (2-20 m Tesla) with frequencies of up to 400 Hz, the induced secondary meridional flow becomes significant. It typically consists of one roll at the bottom of the liquid column and a second roll (vortex) at the top. The flow along the centerline (ampoule axis) is directed from the growing solid (interface) towards the liquid (melt). In case of convex interfaces (e.g. in floating zone crystal growth) such flow behavior is beneficial since it suppresses diffusion at the center. However, for concave interfaces (e.g. vertical Bridgman crystal growth) such a flow tends to exacerbate the situation in making the interface shape more concave. It would be beneficial to have some control of this meridional flow- for example, a single recirculating cell with controllable direction and flow magnitude will make this technique even more attractive for crystal growth. Such flow control is a possibility if a non-uniform PNE field is utilized for this purpose. Although this idea has been proposed earlier, it has not been conclusively demonstrated so far. In this work, we derive the governing equations for the fluid dynamics for such a system and obtain solutions for a few important cases. Results from parallel experimental measurements of fluid flow in a mercury column subjected to non-uniform RMF will also be presented.

Mazuruk, Konstantin↗

DOE OSTI2023

Direct numerical simulation of a turbulent methane/air flame impinged by a sub-breakdown electric field

Here, the effects of an external electric field on a turbulent methane/air diffusion flame are analyzed in this work using direct numerical simulations. The analyzed configuration consists of a temporally evolving mixing layer of air and a mixture of methane and nitrogen at 1 atm that is impinged by an electric field in the direction normal to the mean mixing plane. The combustion and chemi-ionization reactions involved in the flow are modeled using finite-rate chemistry and a reduced reaction scheme consisting of 26 species and 134 reactions. The mass diffusion and ion-wind effects are modeled using a detailed description of the diffusion coefficients and electric mobilities based on kinetic theory. The presented calculations show that the turbulence generated within the mixing layer is mostly unaffected by the applied electric field for the configuration under exam. In fact, the electric body force is developed away from the mixing region where the flow is uniform. Conversely, the turbulence is able to introduce very high intermittency in the electrically charged species concentration and, consequently, in the electric body force. Such intermittency will constitute a challenge in the future formulation of combustion models that take into account ion-wind effects.

09 BIOMASS FUELS↗