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A further study of gravity wave induced drag and diffusion in the mesosphere

Lindzen's (1967) parameterization for the drag and eddy diffusion produced by breaking internal gravity waves in the mesosphere and lower thermosphere is applied to a modified version of the beta-plane channel model of Holton (1982) in which an isotropic source spectrum of waves is specified similar to that given in 1982 by Matsuno (1982). The transmission for each wave component is influenced by Newtonian cooling and by eddy diffusion induced by the breaking of other wave components. In general the waves with smallest Doppler-shifted phase speeds break first and produce sufficient eddy diffusion to significantly raise the breaking heights for the higher speed components. Thus, the wave drag and diffusion is spread through a deep layer and the resulting mean wind profiles for both summer and winter solstice conditions are more realistic than those computed previously by Holton.

Holton, J. R.↗

An investigation of the information propagation and entropy transport aspects of Stirling machine numerical simulation

Aspects of the information propagation modeling behavior of integral machine computer simulation programs are investigated in terms of a transmission line. In particular, the effects of pressure-linking and temporal integration algorithms on the amplitude ratio and phase angle predictions are compared against experimental and closed-form analytic data. It is concluded that the discretized, first order conservation balances may not be adequate for modeling information propagation effects at characteristic numbers less than about 24. An entropy transport equation suitable for generalized use in Stirling machine simulation is developed. The equation is evaluated by including it in a simulation of an incompressible oscillating flow apparatus designed to demonstrate the effect of flow oscillations on the enhancement of thermal diffusion. Numerical false diffusion is found to be a major factor inhibiting validation of the simulation predictions with experimental and closed-form analytic data. A generalized false diffusion correction algorithm is developed which allows the numerical results to match their analytic counterparts. Under these conditions, the simulation yields entropy predictions which satisfy Clausius' inequality.

Goldberg, Louis F.↗

Volcanic Plume Heights on Mars: Limits of Validity for Convective Models

Previous studies have overestimated volcanic plume heights on Mars. In this work, we demonstrate that volcanic plume rise models, as currently formulated, have only limited validity in any environment. These limits are easily violated in the current Mars environment and may also be violated for terrestrial and early Mars conditions. We indicate some of the shortcomings of the model with emphasis on the limited applicability to current Mars conditions. Specifically, basic model assumptions are violated when (1) vertical velocities exceed the speed of sound, (2) radial expansion rates exceed the speed of sound, (3) radial expansion rates approach or exceed the vertical velocity, or (4) plume radius grossly exceeds plume height. All of these criteria are violated for the typical Mars example given here. Solutions imply that the convective rise, model is only valid to a height of approximately 10 kilometers. The reason for the model breakdown is hat the current Mars atmosphere is not of sufficient density to satisfy the conservation equations. It is likely that diffusion and other effects governed by higher-order differential equations are important within the first few kilometers of rise. When the same criteria are applied to eruptions into a higher-density early Mars atmosphere, we find that eruption rates higher than 1.4 x 10(exp 9) kilograms per second also violate model assumptions. This implies a maximum extent of approximately 65 kilometers for convective plumes on early Mars. The estimated plume heights for both current and early Mars are significantly lower than those previously predicted in the literature. Therefore, global-scale distribution of ash seems implausible.

Glaze, Lori S.↗

Land Boundary Conditions for the Goddard Earth Observing System Model Version 5 (GEOS-5) Climate Modeling System: Recent Updates and Data File Descriptions

The Earths land surface boundary conditions in the Goddard Earth Observing System version 5 (GEOS-5) modeling system were updated using recent high spatial and temporal resolution global data products. The updates include: (i) construction of a global 10-arcsec land-ocean lakes-ice mask; (ii) incorporation of a 10-arcsec Globcover 2009 land cover dataset; (iii) implementation of Level 12 Pfafstetter hydrologic catchments; (iv) use of hybridized SRTM global topography data; (v) construction of the HWSDv1.21-STATSGO2 merged global 30 arc second soil mineral and carbon data in conjunction with a highly-refined soil classification system; (vi) production of diffuse visible and near-infrared 8-day MODIS albedo climatologies at 30-arcsec from the period 2001-2011; and (vii) production of the GEOLAND2 and MODIS merged 8-day LAI climatology at 30-arcsec for GEOS-5. The global data sets were preprocessed and used to construct global raster data files for the software (mkCatchParam) that computes parameters on catchment-tiles for various atmospheric grids. The updates also include a few bug fixes in mkCatchParam, as well as changes (improvements in algorithms, etc.) to mkCatchParam that allow it to produce tile-space parameters efficiently for high resolution AGCM grids. The update process also includes the construction of data files describing the vegetation type fractions, soil background albedo, nitrogen deposition and mean annual 2m air temperature to be used with the future Catchment CN model and the global stream channel network to be used with the future global runoff routing model. This report provides detailed descriptions of the data production process and data file format of each updated data set.

GEOS-5↗

A Simplified Approach Based on Cellular Automata for Describing Direct Reduced Iron Production in Different Reducing Conditions

A quick computation approach based on cellular automata is developed and implemented to describe the reduction of iron ore pellets by a mixture of reducing agents featured by different H 2 /CO ratios. The evolution of oxygen concentration inside the pellet is followed from the beginning to the end of contact between reducing agent and pellet. The variation of thermal state of pellets and gas mixture is computed based on their initial temperature, considering the heat involved and the convective heat exchange between pellet and gas mixture. The use of cellular automata and finite‐difference method to solve the diffusion equation point out the absence of any diffusion coefficient value, allowing to make the model fit the experimental trial, because the problem is that it is not ruled just by diffusion but also by the concentration variation of reducing agent inside the pellet due to porosity increasing during reduction. The updating of the reducing agents concentration implies a sharp decrease of oxygen concentration that the cellular automata model considers. The developed model is able to provide the in‐line control of reduction process and could be used to adjust the chemical concentration and temperature of injected reducing agents.

Metallurgy & Metallurgical Engineering↗

Advanced Technologies for Monitoring CO2 Saturation and Pore Pressure in Geologic Formations: Linking the Chemical and Physical Effects to Elastic and Transport Properties

Ultrasonic P- and S-wave velocities were measured over a range of confining pressures while injecting CO2 and brine into the samples. Pore fluid pressure was also varied and monitored together with porosity during injection. Effective medium models were developed to understand the mechanisms and impact of observed changes and to provide the means for implementation of the interpretation methodologies in the field. Ultrasonic P- and S-wave velocities in carbonate rocks show as much as 20-50% decrease after injection of the reactive CO2-brine mixture; the changes were caused by permanent changes to the rock elastic frame associated with dissolution of mineral. Velocity decreases were observed under both dry and fluid-saturated conditions, and the amount of change was correlated with the initial pore fabrics. Scanning Electron Microscope images of carbonate rock microstructures were taken before and after injection of CO2-rich water. The images reveal enlargement of the pores, dissolution of micrite (micron-scale calcite crystals), and pitting of grain surfaces caused by the fluid- solid chemical reactivity. The magnitude of the changes correlates with the rock microtexture – tight, high surface area samples showed the largest changes in permeability and smallest changes in porosity and elastic stiffness compared to those in rocks with looser texture and larger intergranular pore space. Changes to the pore space also occurred from flow of fine particles with the injected fluid. Carbonates with grain-coating materials, such as residual oil, experienced very little permanent change during injection. In the tight micrite/spar cement component, dissolution is controlled by diffusion: the mass transfer of products and reactants is thus slow and the fluid is expected to be close to thermodynamical equilibrium with the calcite, leading to very little dissolution, or even precipitation. In the microporous rounded micrite and macropores, dissolution is controlled by advection: because of an efficient mass transfer of reactants and products, the fluid remains acidic, far from thermodynamical equilibrium and the dissolution of calcite is important. These conclusions are consistent with the lab observations. Sandstones from the Tuscaloosa formation in Mississippi were also subjected to injection under representative in situ stress and pore pressure conditions. Again, both P- and S-wave velocities decreased with injection. Time-lapse SEM images indicated permanent changes induced in the sandstone microstructure by chamosite dissolution upon injection of CO2-rich brine. After injection, the sandstone showed an overall cleaner microstructure. Two main changes are involved: (a) clay dissolution between grains and at the grain contact and (b) rearrangement of grains due to compaction under pressure Theoretical and empirical models were developed to quantify the elastic changes associated with injection. Permanent changes to the rock frame resulted in seismic velocity-porosity trends that mimic natural diagenetic changes. Hence, when laboratory measurments are not available for a candidate site, these trends can be estimated from depth trends in well logs. New theoretical equations were developed to predict the changes in elastic moduli upon substitution of pore-filling material. These equations reduce to Gassmann’s equations for the case of constant frame properties, low seismic frequencies, and fluid changes in the pore space. The new models also predict the change dissolution or precipitation of mineral, which cannot be described with the conventional Gassmann theory.

Mavko, G.↗

Conditions for acceleration of energetic ions greater than 30 keV associated with the earth's bow shock

A statistical analysis of particles (greater than 30 keV/charge) upstream of the earth's bow shock is conducted and shows that the rate of occurrence of upstream particle events is relative to the angle between the magnetic field and the shock normal at the shock intersection point as well as relative to the angle between the magnetic field and the radial direction (i.e., the sun-earth line). In addition, the occurrence rate of upstream particle events relative to the bow shock connection time of a field line convected with the solar wind is presented for a model bow shock. A linear dependence of the diffusion coefficient on energy per charge is apparent with the value of the mean free path of a 30-keV proton found to be about 4 earth radii, and the free escape boundary to be at about 30 earth radii in front of the bow shock.

Scholer, M.↗

A continuum dislocation-based model of wedge microindentation of single crystals

Recent Electron Backscatter Diffraction (EBSD) experiments have revealed the emergence of heterogeneous dislocation microstructures forming under a wedge indenter in fcc crystals, where micro-meter dislocation patterns challenge the predictions of traditional models of plasticity. In order to explain the formation of these features and develop a relationship between the force-displacement curve and the dislocation substructure, here we present a model of wedge indentation based on the continuum theory of dislocations. The model accounts for large deformation kinematics through the multiplicative split of the deformation gradient tensor, where the incompatible plastic component of deformation results from the flux of dislocations on different and interacting slips systems. Constitutive equations for dislocation fluxes are determined from a dissipative variational principle. As a result, each dislocation density satisfies an initial-boundary value problem with convective-diffusive character, which is coupled to the macroscopic stress and displacement fields governing the deformation process. Solution to the self-consistent continuum formulation is found using the finite element method. Computer simulations mimic the experimental conditions of wedge micro-indentation experiments into Ni single-crystals used by Kysar et al. (2010a). A comparison of overall dislocation density distribution and macroscopic mechanical response shows good overall agreement with the experimental results in terms of the detailed features of dislocation patterns and lattice rotations as well as the macroscopic force-displacement response.

36 MATERIALS SCIENCE↗

4D-STEM of Beam-Sensitive Materials

We report that a scanning electron nanobeam diffraction, or 4D-STEM (four-dimensional scanning transmission electron microscopy), is a flexible and powerful approach to elucidate structure from "soft" materials that are challenging to image in the transmission electron microscope because their structure is easily damaged by the electron beam. In a 4D-STEM experiment, a converged electron beam is scanned across the sample, and a pixelated camera records a diffraction pattern at each scan position. This four-dimensional data set can be mined for various analyses, producing maps of local crystal orientation, structural distortions, crystallinity, or different structural classes. Holding the sample at cryogenic temperatures minimizes diffusion of radicals and the resulting damage and disorder caused by the electron beam. The total fluence of incident electrons can easily be controlled during 4D-STEM experiments by careful use of the beam blanker, steering of the localized electron dose, and by minimizing the fluence in the convergent beam thus minimizing beam damage. This technique can be applied to both organic and inorganic materials that are known to be beam-sensitive; they can be highly crystalline, semicrystalline, mixed phase, or amorphous. One common example is the case for many organic materials that have a π-π stacking of polymer chains or rings on the order of 3.4-4.2 Å separation. If these chains or rings are aligned in some regions, they will produce distinct diffraction spots (as would other crystalline spacings in this range), though they may be weak or diffuse for disordered or weakly scattering materials. We can reconstruct the orientation of the π-π stacking, the degree of π-π stacking in the sample, and the domain size of the aligned regions. This Account summarizes illumination conditions and experimental parameters for 4D-STEM experiments with the goal of producing images of structural features for materials that are beam-sensitive. We will discuss experimental parameters including sample cooling, probe size and shape, fluence, and cameras. 4D-STEM has been applied to a variety of materials, not only as an advanced technique for model systems, but as a technique for the beginning microscopist to answer materials science questions. It is noteworthy that the experimental data acquisition does not require an aberration-corrected TEM but can be produced on a variety of instruments with the right attention to experimental parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Removing Numerical Pathologies in a Turbulence Parameterization Through Convergence Testing

Abstract Discretized numerical models of the atmosphere are usually intended to faithfully represent an underlying set of continuous equations, but this necessary condition is violated sometimes by subtle pathologies that have crept into the discretized equations. Such pathologies can introduce undesirable artifacts, such as sawtooth noise, into the model solutions. The presence of these pathologies can be detected by numerical convergence testing. This study employs convergence testing to verify the discretization of the Cloud Layers Unified By Binormals (CLUBB) model of clouds and turbulence. That convergence testing identifies two aspects of CLUBB's equation set that contribute to undesirable noise in the solutions. First, numerical limiters (i.e., clipping) used by CLUBB introduce discontinuities or slope discontinuities in model fields. Second, nonlinear artificial diffusion employed for improving numerical stability can introduce unintended small‐scale features into the solution of the model equations. Smoothing the limiters and using linear artificial diffusion reduces the noise and restores the expected first‐order convergence in CLUBB's solutions. These model reformulations enhance our confidence in the trustworthiness of solutions from CLUBB by eliminating the unphysical oscillations in high‐resolution simulations. The improvements in the results at coarser, near‐operational grid spacing and timestep are also seen in cumulus cloud and dry turbulence tests. In addition, convergence testing is proven to be a valuable tool for detecting pathologies, including unintended discontinuities and grid dependence, in the model equation set.

58 GEOSCIENCES↗

Multi-scale gyrokinetic simulations of an Alcator C-Mod, ELM-y H-mode plasma

High fidelity, multi-scale gyrokinetic simulations capable of capturing both ion (${k}_{\theta }{\rho }_{s}\sim { \mathcal O }(1.0)$) and electron-scale (${k}_{\theta }{\rho }_{e}\sim { \mathcal O }(1.0)$) turbulence were performed in the core of an Alcator C-Mod ELM-y H-mode discharge which exhibits reactor-relevant characteristics. These simulations, performed with all experimental inputs and realistic ion to electron mass ratio (${({m}_{i}/{m}_{e})}^{1/2}=60.0$) provide insight into the physics fidelity that may be needed for accurate simulation of the core of fusion reactor discharges. Three multi-scale simulations and series of separate ion and electron-scale simulations performed using the GYRO code are presented. As with earlier multi-scale results in L-mode conditions, both ion and multi-scale simulations results are compared with experimentally inferred ion and electron heat fluxes, as well as the measured values of electron incremental thermal diffusivities—indicative of the experimental electron temperature profile stiffness. Consistent with the L-mode results, cross-scale coupling is found to play an important role in the simulation of these H-mode conditions. Extremely stiff ion-scale transport is observed in these high-performance conditions which is shown to likely play and important role in the reproduction of measurements of perturbative transport. In conclusion, these results provide important insight into the role of multi-scale plasma turbulence in the core of reactor-relevant plasmas and establish important constraints on the fidelity of models needed for predictive simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

On the structure of gaseous confined laminar diffusion flames: Numerical investigation

The structure and characteristics of gaseous confined laminar diffusion flames are investigated by numerically solving the time-dependent two-dimensional axisymmetric conservation equations. The numerical model accounts for the important chemical and physical processes involved, including axial diffusion, viscous effects, radial convection, and finite-rate chemistry. The numerical results clearly show that the flame has a finite thickness and leakage of fuel vapor into the flame zone is possible. The effect of heat release is found to induce some radial flow. Predicted flame shape and dimensions are compared to the classical Burke-Schumann flame. The numerically calculated flame is observed to be about 15 percent taller and 5 percent narrower than that of the Burke-Schumann solution under the same conditions.

Mawid, M. A.↗

Ion acceleration in impulsive solar flares

Nonrelativistic spectra of protons and ions accelerated in impulsive solar flares are derived using more realistic turbulence power spectra. The calculation is based on a particle transport equation extracted from a second step acceleration model containing stochastic acceleration. The turbulence model is generalized to waves with a small angle to the magnetic field vector and to turbulence power spectra with spectral indices s smaller than 2. Due to the occurrence of impulsive flares at low coronal heights, Coulomb losses at the dense coronal plasma and diffusive particle escape are taken into account. The ion spectra show deviations from long-duration spectra near the Coulomb barrier, where the losses become maximal. The Z-squared/A-dependence of the Coulomb losses leads to spectral variations for different ions. We present a method to estimate the turbulence parameters and injection conditions of the flare particles using ion ratios like Fe/O of impulsive flares.

Steinacker, Jurgen↗

Experimental Measurements of Two-dimensional Planar Propagating Edge Flames

The study of edge flames has received increased attention in recent years. This work reports the results of a recent study into two-dimensional, planar, propagating edge flames that are remote from solid surfaces (called here, free-layer flames, as opposed to layered flames along floors or ceilings). They represent an ideal case of a flame propagating down a flammable plume, or through a flammable layer in microgravity. The results were generated using a new apparatus in which a thin stream of gaseous fuel is injected into a low-speed laminar wind tunnel thereby forming a flammable layer along the centerline. An airfoil-shaped fuel dispenser downstream of the duct inlet issues ethane from a slot in the trailing edge. The air and ethane mix due to mass diffusion while flowing up towards the duct exit, forming a flammable layer with a steep lateral fuel concentration gradient and smaller axial fuel concentration gradient. We characterized the flow and fuel concentration fields in the duct using hot wire anemometer scans, flow visualization using smoke traces, and non-reacting, numerical modeling using COSMOSFloWorks. In the experiment, a hot wire near the exit ignites the ethane air layer, with the flame propagating downwards towards the fuel source. Reported here are tests with the air inlet velocity of 25 cm/s and ethane flows of 967-1299 sccm, which gave conditions ranging from lean to rich along the centerline. In these conditions the flame spreads at a constant rate faster than the laminar burning rate for a premixed ethane air mixture. The flame spread rate increases with increasing transverse fuel gradient (obtained by increasing the fuel flow rate), but appears to reach a maximum. The flow field shows little effect due to the flame approach near the igniter, but shows significant effect, including flow reversal, well ahead of the flame as it approaches the airfoil fuel source.

Villa-Gonzalez, Marcos↗

WaterTransport in PEM Fuel Cells: Advanced Modeling, Material Selection, Testing and Design Optimization

Water management in Proton Exchange Membrane, PEM, Fuel Cells is challenging because of the inherent conflicts between the requirements for efficient low and high power operation. Particularly at low powers, adequate water must be supplied to sufficiently humidify the membrane or protons will not move through it adequately and resistance losses will decrease the cell efficiency. At high power density operation, more water is produced at the cathode than is necessary for membrane hydration. This excess water must be removed effectively or it will accumulate in the Gas Diffusion Layers, GDLs, between the gas channels and catalysts, blocking diffusion paths for reactants to reach the catalysts and potentially flooding the electrode. As power density of the cells is increased, the challenges arising from water management are expected to become more difficult to overcome simply due to the increased rate of liquid water generation relative to fuel cell volume. Thus, effectively addressing water management based issues is a key challenge in successful application of PEMFC systems. In this project, CFDRC and our partners used a combination of experimental characterization, controlled experimental studies of important processes governing how water moves through the fuel cell materials, and detailed models and simulations to improve understanding of water management in operating hydrogen PEM fuel cells. The characterization studies provided key data that is used as inputs to all state-of-the-art models for commercially important GDL materials. Experimental studies and microscopic scale models of how water moves through the GDLs showed that the water follows preferential paths, not branching like a river, as it moves toward the surface of the material. Experimental studies and detailed models of water and airflow in fuel cells channels demonstrated that such models can be used as an effective design tool to reduce operating pressure drop in the channels and the associated costs and weight of blowers and pumps to force air and hydrogen gas through the fuel cell. Promising improvements to materials structure and surface treatments that can potentially aid in managing the distribution and removal of liquid water were developed; and improved steady-state and freeze-thaw performance was demonstrated for a fuel cell stack under the self-humidified operating conditions that are promising for stationary power generation with reduced operating costs.

30 DIRECT ENERGY CONVERSION↗

Direct Molecular Evidence of Proton Transfer and Mass Dynamics at the Electrode–Electrolyte Interface

Proton transfer has been widely regarded as a key step in many electrochemical and biological processes. However, direct molecular evidence has long been lacking. In this work, we chose the electrochemical oxidation of acetaminophen (APAP) as a model system and utilized in situ liquid time-of-flight secondary ion mass spectroscopy (ToF-SIMS) to molecularly examine proton solvation and transfer in this process. In addition, we successfully captured and identified the transient radical intermediate, providing solid molecular evidence to resolve an important debate in electron transfer-proton transfer oxidation mechanism of APAP. Moreover, the potential-dependent behaviors of both inert ions and electroactive species during the dynamic potential scanning were chemically monitored in real time and the mass diffusion mechanism regarding the electroactive and non-electroactive species was revealed under polarized conditions. The results are well consistent with our computer simulation. The observations in this work greatly improved the comprehensive understanding of proton transfer and mass dynamics occurring at the electrode-electrolyte interface involved in complex electrochemical processes.

Wang, Jun-Gang↗

Electron acceleration in laboratory-produced turbulent collisionless shocks

Astrophysical collisionless shocks are among the most powerful particle accelerators in the Universe. Generated by violent interactions of supersonic plasma flows with the interstellar medium, supernova remnant shocks are observed to amplify magnetic fields and accelerate electrons and protons to highly relativistic speeds. In the well-established model of diffusive shock acceleration, relativistic particles are accelerated by repeated shock crossings. However, this requires a separate mechanism that pre-accelerates particles to enable shock crossing. This is known as the ‘injection problem’, which is particularly relevant for electrons, and remains one of the most important puzzles in shock acceleration. In most astrophysical shocks, the details of the shock structure cannot be directly resolved, making it challenging to identify the injection mechanism. In this letter we report results from laser-driven plasma flow experiments, and related simulations, that probe the formation of turbulent collisionless shocks in conditions relevant to young supernova remnants. We show that electrons can be effectively accelerated in a first-order Fermi process by small-scale turbulence produced within the shock transition to relativistic non-thermal energies, helping overcome the injection problem. Our observations provide new insight into electron injection at shocks and open the way for controlled laboratory studies of the physics underlying cosmic accelerators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Monte Carlo simulations of surface reactions: NO reduction by CO or H{sub 2}

The development of surface science has given an opportunity to investigate the process of heterogeneous catalysis at a molecular level. In this way there has been a great progress in understanding the mechanism in NO decomposition. Modeling has been an very important tool in this goal. In this work we analyze the reactions NO+H{sub 2} and NO+CO. The extremely narrow production peak of N{sub 2} and CO{sub 2} which occurs in the reaction of NO+CO on Pt(100), a phenomenon known as “surface explosion,” is studied using a dynamic Monte Carlo method on a square lattice at low pressure under isothermal conditions. The catalytic reduction of nitric oxide by hydrogen over a Pt surface is also studied by using a dynamic Monte Carlo. Using a Langmuir-Hinshelwod mechanism of reaction, a simplified model with only four adsorbed species (NO, H, O, and N) is constructed. The effect on NO dissociation rate, the limiting step in the whole reaction, is inhibited by coadsorbed NO and H{sub 2} molecules, and is enhanced both by the presence of empty sites and adsorbed N atoms as nearest-neighbors. In these simulations experimental parameters values are included, such as: adsorption, desorption and diffusion of the reactants. The phenomenon is studied changing the temperature in the range of 300–550 K. The modeling reproduces well observed TPD and TPR experimental results and allows a visualization of the spatial development of the surface explosion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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