Browsing by Subject "transport"

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A Parsimonious Model for Simulation of Flow and Transport in a Karst Aquifer
(University of Texas at Austin, 1996-11) Barrett, M.E.; Charbeneau, R.J.
Accretion onto Intermediate-Mass Black Holes in Dense Protogalactic Clouds
(2009-05) Milosavljevi?, Miloš; Couch, Sean M.; Bromm, Volker; Milosavljevi?, Miloš; Couch, Sean M.; Bromm, Volker
We present the first results from two-dimensional simulations of radiatively efficient accretion of metal-free gas onto intermediate-mass black holes. We fix the shape of the spectral energy distribution of the radiation produced near the event horizon and study the structure of the irradiated low-angular-momentum accretion flow over 3 orders of magnitude in radius from the black hole, 10(14)-10(17) cm for a 100 M(circle dot) black hole. The luminosity of the central source is made to be proportional to the rate at which gas accretes across the inner boundary, which we set just inside the sonic radius. We find that photoionization heating and radiation pressure modify the structure of the flow. When the ambient gas density is 10(7) cm(-3), accretion is intermittent and on average reduced to 32% of the Eddington-limited rate, over 2 orders of magnitude below the "Bondi" rate evaluated ignoring radiation, in agreement with theoretical models. Even if the vicinity of the black hole is supplied with high-density gas, accretion is rendered inefficient through heating and radiation pressure.
Acid/Base Controlled Size Modulation of Capsular Phosphates, Hydroxide Encapsulation, Quantitative and Clean Extraction of Sulfate with Carbonate Capsules of a Tripodal Urea Receptor
(2012-01) Akhuli, Bidyut; Ravikumar, I.; Ghosh, Pradyut; Ravikumar, I.
A simple tris-(2-aminoethyl) amine based pentafluorophenyl substituted tripodal urea receptor L has been extensively studied as a versatile receptor for various anions. Combined H-1-NMR, Isothermal Titration Calorimetry (ITC) and single crystal X-ray diffraction studies reveal that mononegative anions like F-, OH- and H2PO4- are encapsulated into the pseudocapsular dimeric assemblies of L with 1 : 1 stoichiometry whereas dinegative anions like CO32-, SO42- and HPO42- form tight capsular dimeric assemblies of L with 1 : 2 stoichiometries. Single crystal X-ray diffraction study clearly depicts that the size of the dimer of H2PO4- encapsulated pseudocapsule is 13.8 angstrom whereas the size of the tight HPO42- encapsulated capsular assembly is only 9.9 angstrom. The charge dependent anion encapsulated capsular size modulation of phosphates has been demonstrated by simple acid/base treatment via solution state P-31-NMR and single crystal X-ray diffraction studies. L is also capable of encapsulating hydroxide in its C-3v-symmetric cavity that is achieved upon treating a DMSO solution of L with tetrabutylammonium (TBA) cyanide and characterized by single crystal X-ray diffraction study. To the best of our knowledge this is the first report on the encapsulation of hydroxide in a neutral synthetic receptor. The excellent property of L to quantitatively capture aerial CO2 in the form of CO32- capsules [L-2(CO3)][N(n-Bu)(4)](2) in basic DMSO solution has been utilized to study the liquid-liquid extraction of SO42- from water via anion exchange. Almost quantitative and clean extraction of SO42- from water (99% from extracted pure mass and > 95% shown gravimetrically) has been unambiguously demonstrated by NMR, FT-IR, EDX, XRD and PXRD studies. Selective SO42- extraction is also demonstrated even in the presence of H2PO4- and NO3-. On the other hand the mixtures of L and TBACl (to solubilize L in CHCl3) results impure sulfate extraction even when 1 : 1 L/TBACl is used. Similar impure SO42- extraction is also observed when organic layers containing [L(Cl)][N(n-Bu)(4)] are used as the extractant, obtained upon precipitating SO42- from the extracted mass, [L-2(SO4)][N(n-Bu)(4)](2) in the carbonate capsules method using aqueous BaCl2 solution.
Analysis and Prediction of Conservative Mass Transport in Impoundments
(University of Texas at Austin, 1970-12) D'Arezzo, A.J.; Masch, F.D.
Anisotropic Small-Polaron Hopping In W:Bivo4 Single Crystals
(2015-01) Rettie, Alexander J. E.; Chemelewski, William D.; Lindemuth, Jeffrey; McCloy, John S.; Marshall, Luke G.; Zhou, Jianshi S.; Emin, David; Mullins, C. Buddie; Rettie, Alexander J. E.; Chemelewski, William D.; Marshall, Luke G.; Zhou, Jianshi S.; Mullins, C. Buddie
DC electrical conductivity, Seebeck and Hall coefficients are measured between 300 and 450 K on single crystals of monoclinic bismuth vanadate that are doped n-type with 0.3% tungsten donors (W:BiVO4). Strongly activated small-polaron hopping is implied by the activation energies of the Arrhenius conductivities (about 300 meV) greatly exceeding the energies characterizing the falls of the Seebeck coefficients' magnitudes with increasing temperature (about 50 meV). Small-polaron hopping is further evidenced by the measured Hall mobility in the ab-plane (10(-1) cm(2) V-1 s(-1) at 300 K) being larger and much less strongly activated than the deduced drift mobility (about 5 x 10(-5) cm(2) V-1 s(-1) at 300 K). The conductivity and n-type Seebeck coefficient is found to be anisotropic with the conductivity larger and the Seebeck coefficient's magnitude smaller and less temperature dependent for motion within the ab-plane than that in the c-direction. These anisotropies are addressed by considering highly anisotropic next-nearest-neighbor (approximate to 5 angstrom) transfers in addition to the somewhat shorter (approximate to 4 angstrom), nearly isotropic nearest-neighbor transfers. (C) 2015 AIP Publishing LLC.
Anomalous structure and dynamics of the Gaussian-core fluid
(2009-04) Krekelberg, William P.; Kumar, Tanuj; Mittal, Jeetain; Errington, Jeffrey R.; Truskett, Thomas M.; Krekelberg, William P.; Kumar, Tanuj; Truskett, Thomas M.
It is known that there are thermodynamic states for which the Gaussian-core fluid displays anomalous properties such as expansion upon isobaric cooling (density anomaly) and increased single-particle mobility upon isothermal compression (self-diffusivity anomaly). Here, we investigate how temperature and density affect its short-range translational structural order, as characterized by the two-body excess entropy. We find that there is a wide range of conditions for which the short-range translational order of the Gaussian-core fluid decreases upon isothermal compression (structural order anomaly). As we show, the origin of the structural anomaly is qualitatively similar to that of other anomalous fluids (e.g., water or colloids with short-range attractions) and is connected to how compression affects static correlations at different length scales. Interestingly, we find that the self-diffusivity of the Gaussian-core fluid obeys a scaling relationship with the two-body excess entropy that is very similar to the one observed for a variety of simple liquids. One consequence of this relationship is that the state points for which structural, self-diffusivity, and density anomalies of the Gaussian-core fluid occur appear as cascading regions on the temperature-density plane; a phenomenon observed earlier for models of waterlike fluids. There are, however, key differences between the anomalies of Gaussian-core and waterlike fluids, and we discuss how those can be qualitatively understood by considering the respective interparticle potentials of these models. Finally, we note that the self-diffusivity of the Gaussian-core fluid obeys different scaling laws depending on whether the two-body or total excess entropy is considered. This finding, which deserves more comprehensive future study, appears to underscore the significance of higher-body correlations for the behavior of fluids with bounded interactions.
Application Of The Cubed-Sphere Grid To Tilted Black Hole Accretion Disks
(2009-01) Fragile, P. Chris; Lindner, Christopher C.; Anninos, Peter; Salmonson, Jay D.; Lindner, Christopher C.
In recent work we presented the first results of global general relativistic magnetohydrodynamic (GRMHD) simulations of tilted (or misaligned) accretion disks around rotating black holes. The simulated tilted disks showed dramatic differences from comparable untilted disks, such as asymmetrical accretion onto the hole through opposing "plunging streams" and global precession of the disk powered by a torque provided by the black hole. However, those simulations used a traditional spherical-polar grid that was purposefully under-resolved along the pole, which prevented us from assessing the behavior of any jets that may have been associated with the tilted disks. To address this shortcoming we have added a block-structured "cubed-sphere" grid option to the Cosmos++ GRMHD code, which will allow us to simultaneously resolve the disk and polar regions. Here we present our implementation of this grid and the results of a small suite of validation tests intended to demonstrate that the new grid performs as expected. The most important test in this work is a comparison of identical tilted disks, one evolved using our spherical-polar grid and the other with the cubed-sphere grid. We also demonstrate an interesting dependence of the early-time evolution of our disks on their orientation with respect to the grid alignment. This dependence arises from the differing treatment of current sheets within the disks, especially whether or not they are aligned with symmetry planes of the grid.
Direct Measurement of Vanadium Crossover in an Operating Vanadium Redox Flow Battery
(2013) Sing, David Charles; Meyers, Jeremy P.; Sing, David Charles; Meyers, Jeremy P.
Measurements of Vanadium diffusion coefficients for transport across cation exchange membranes using dialysis cells have been reported in the literature. However, to date direct measurement of crossover coefficients in an operating Vanadium redox flow battery (VRB) cell have not been reported. Results are reported in this paper on experiments utilizing a special VRB cell which allows measurement of Vanadium ion transport across ion exchange membranes with and without the presence of current. The cell utilizes two additional flow regions which collect Vanadium ions which diffuse from the positive and negative half cells. The effects of the magnitude and direction of electrical current on transport can be measured directly with this cell. We observe that transport is greatly enhanced when the direction of the hydrogen ion flux is in the same direction as the density gradient driven vanadium flux and suppressed when the hydrogen ion flux is in the opposite direction. The cell has been used to of investigate the effects on transport of current densities up to 900 mA/cm(2).
Drift Wave Turbulence
(2008-05) Horton, W.; Kim, J. H.; Asp, E.; Hoang, T.; Watanabe, T. H.; Sugama, H.; Horton, W.; Kim, J. H.
Drift waves occur universally in magnetized plasmas producing the dominant mechanism for transport of particles, energy and momentum across magnetic field lines. A wealth of information obtained from laboratory experiments for plasma confinement is reviewed for drift waves driven unstable by density gradients, temperature gradients and trapped particle effects. The modern understanding of origin of the scaling laws for Bohm and gyro-Bohm transport fluxes is discussed. The role of sheared flows and magnetic shear in reducing the transport fluxes is discussed and illustrated with large scale computer simulations. Plasmas turbulence models are derived with reduced magnetized fluid descriptions. The types of theoretical descriptions reviewed include weak turbulence theory and anisotropic Kolmogorov-hke spectral indices, and the mixing length. A number of standard turbulent diffusivity formulas are given for the various space-time scales of the drift-wave turbulent mixing.
Existence Of The Magnetorotational Instability
(2008-07) Mahajan, S. M.; Krishan, V.; Mahajan, S. M.
By posing and solving a global axisymmetric eigenvalue problem on an infinite domain with modes vanishing at zero and infinity for a differentially rotating MHD plasma, the conditions for the occurrence of a purely growing low-frequency mode known as the magnetorotational instability (MRI) are mapped. It is shown that the MRI criterion drawn from the "local dispersion relation" is at best inadequate and may even be misleading. The physics of the MRI is rather nuanced. It is dictated by the details of the radial profile of the rotation velocity Omega(r) and not just by the sign and the magnitude of its gradient, Omega'. The salient features of the class of profiles for which the MRI-like eigenmodes may occur are given along with the eigenspectrum. For a variety of other profiles, it is shown that an unstable magnetorotational mode is not a valid eigensolution.
Generalized Rosenfeld scalings for tracer diffusivities in not-so-simple fluids: Mixtures and soft particles
(2009-12) Krekelberg, William P.; Pond, Mark J.; Goel, Gaurav; Shen, Vincent K.; Errington, Jeffrey R.; Truskett, Thomas M.; Krekelberg, William P.; Pond, Mark J.; Goel, Gaurav; Truskett, Thomas M.
Rosenfeld [Phys. Rev. A 15, 2545 (1977)] originally noticed that casting the transport coefficients of simple monatomic equilibrium fluids in a specific dimensionless form makes them approximately single-valued functions of excess entropy. This observation has predictive value because, while the transport coefficients of dense fluids can be difficult to estimate from first principles, the excess entropy can often be accurately predicted from liquid-state theory. In this work, we use molecular simulations to investigate whether Rosenfeld's observation is a special case of a more general scaling law relating the tracer diffusivities of particles in mixtures to the excess entropy. Specifically, we study the tracer diffusivities, static structure, and thermodynamic properties of a variety of one- and two-component model fluid systems with either additive or nonadditive interactions of the hard-sphere or Gaussian-core form. The results of the simulations demonstrate that the effects of mixture concentration and composition, particle-size asymmetry and additivity, and strength of the interparticle interactions in these fluids are consistent with an empirical scaling law relating the excess entropy to a dimensionless (generalized Rosenfeld) form of tracer diffusivity, which we introduce here. The dimensionless form of the tracer diffusivity follows from knowledge of the intermolecular potential and the transport/thermodynamic behavior of fluids in the dilute limit. The generalized Rosenfeld scaling requires less information and provides more accurate predictions than either Enskog theory or scalings based on the pair-correlation contribution to the excess entropy. As we show, however, it also suffers from some limitations especially for systems that exhibit significant decoupling of individual component tracer diffusivities.
Plasma fluctuations as Markovian noise
(2007-12) Li, B.; Hazeltine, R. D.; Gentle, K. W.; Li, B.; Hazeltine, R. D.; Gentle, K. W.
Noise theory is used to study the correlations of stationary Markovian fluctuations that are homogeneous and isotropic in space. The relaxation of the fluctuations is modeled by the diffusion equation. The spatial correlations of random fluctuations are modeled by the exponential decay. Based on these models, the temporal correlations of random fluctuations, such as the correlation function and the power spectrum, are calculated. We find that the diffusion process can give rise to the decay of the correlation function and a broad frequency spectrum of random fluctuations. We also find that the transport coefficients may be estimated by the correlation length and the correlation time. The theoretical results are compared with the observed plasma density fluctuations from the tokamak and helimak experiments.
Pore-scale simulation of fluid flow and solute dispersion in three-dimensional porous media
(2014-07) Icardi, Matteo; Boccardo, Gianluca; Marchisio, Daniele L.; Tosco, Tiziana; Sethi, Rajandrea; Icardi, Matteo
In the present work fluid flow and solute transport through porous media are described by solving the governing equations at the pore scale with finite-volume discretization. Instead of solving the simplified Stokes equation (very often employed in this context) the full Navier-Stokes equation is used here. The realistic three-dimensional porous medium is created in this work by packing together, with standard ballistic physics, irregular and polydisperse objects. Emphasis is placed on numerical issues related to mesh generation and spatial discretization, which play an important role in determining the final accuracy of the finite-volume scheme and are often overlooked. The simulations performed are then analyzed in terms of velocity distributions and dispersion rates in a wider range of operating conditions, when compared with other works carried out by solving the Stokes equation. Results show that dispersion within the analyzed porous medium is adequately described by classical power laws obtained by analytic homogenization. Eventually the validity of Fickian diffusion to treat dispersion in porous media is also assessed.
Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories
(2015-04) Hollingshead, Kyle B.; Truskett, Thomas M.; Hollingshead, Kyle B.; Truskett, Thomas M.
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair-interaction forms comprising a hard core and a combination of two shoulders and/or wells. Since model pair potentials like these are of interest for discretized or coarse-grained representations of effective interactions in complex fluids (e.g., for computationally intensive inverse optimization problems), we focus here on assessing how accurately their properties can be predicted by analytical or simple numerical closures including Percus-Yevick, hypernetted-chain, and reference hypernetted-chain closures and first-order mean spherical and modified first-order mean spherical approximations. To make quantitative comparisons between the predicted and simulated radial distribution functions, we introduce a cumulative structural error metric. For equilibrium fluid state points of these models, we find that the reference hypernetted-chain closure is the most accurate of the tested approximations as characterized by this metric or related thermodynamic quantities.
Radioactivity Transport in Water -- Final Report
(University of Texas at Austin, 1973-06) Gromiec, M.J.; Gloyna, E.F.
Scattered-wave-packet formalism with applications to barrier scattering and quantum transistors
(2011-11) Chou, Chia-Chun; Wyatt, Robert E.; Chou, Chia-Chun; Wyatt, Robert E.
The scattered wave formalism developed for a quantum subsystem interacting with reservoirs through open boundaries is applied to one- or two-dimensional barrier scattering and quantum transistors. The total wave function is divided into incident and scattered components. Markovian outgoing wave boundary conditions are imposed on the scattered or total wave function by either the ratio or polynomial methods. For barrier scattering problems, accurate time-dependent transmission probabilities are obtained through the integration of the modified time-dependent Schrodinger equations for the scattered wave function. For quantum transistors, the time-dependent transport is studied for a quantum wave packet propagating through the conduction channel of a field effect transistor. This study shows that the scattered wave formalism significantly reduces computational effort relative to other open boundary methods and demonstrates wide applications to quantum dynamical processes.
Shear-rate-dependent structural order and viscosity of a fluid with short-range attractions
(2008-07) Krekelberg, William P.; Ganesan, Venkat; Truskett, Thomas M.; Krekelberg, William P.; Ganesan, Venkat; Truskett, Thomas M.
We study a model short-range attractive fluid under shear. For this system, the strength of interparticle attractions strongly influences the equilibrium structural order. We find that shear monotonically decreases structural order regardless of the strength of the attractions. There is a strong correlation between shear-rate-dependent viscosity and a structural order metric, suggesting a structurally based constitutive equation. This correlation also holds for the Lennard-Jones fluid.
Simulations Of Accretion Powered Supernovae In The Progenitors Of Gamma-Ray Bursts
(2012-05) Lindner, Christopher C.; Milosavljevic, Milos; Shen, Rongfeng; Kumar, Pawan; Lindner, Christopher C.; Milosavljevic, Milos; Shen, Rongfeng; Kumar, Pawan
Observational evidence suggests a link between long-duration gamma-ray bursts (LGRBs) and Type Ic supernovae. Here, we propose a potential mechanism for Type Ic supernovae in LGRB progenitors powered solely by accretion energy. We present spherically symmetric hydrodynamic simulations of the long-term accretion of a rotating gamma-ray burst progenitor star, a "collapsar," onto the central compact object, which we take to be a black hole. The simulations were carried out with the adaptive mesh refinement code FLASH in one spatial dimension and with rotation, an explicit shear viscosity, and convection in the mixing length theory approximation. Once the accretion flow becomes rotationally supported outside of the black hole, an accretion shock forms and traverses the stellar envelope. Energy is carried from the central geometrically thick accretion disk to the stellar envelope by convection. Energy losses through neutrino emission and nuclear photodisintegration are calculated but do not seem important following the rapid early drop of the accretion rate following circularization. We find that the shock velocity, energy, and unbound mass are sensitive to convective efficiency, effective viscosity, and initial stellar angular momentum. Our simulations show that given the appropriate combinations of stellar and physical parameters, explosions with energies similar to 5 x 10(50) erg, velocities similar to 3000 km s(-1), and unbound material masses greater than or similar to 6 M-circle dot are possible in a rapidly rotating 16 M-circle dot main-sequence progenitor star. Further work is needed to constrain the values of these parameters, to identify the likely outcomes in more plausible and massive LRGB progenitors, and to explore nucleosynthetic implications.
Spectrum Of Global Magnetorotational Instability In A Narrow Transition Layer
(2009-06) Pino, Jesse; Mahajan, S. M.; Pino, Jesse; Mahajan, S. M.
The global magnetorotational instability is investigated for a configuration in which the rotation frequency changes only in a narrow transition region. If the vertical wavelength of the unstable mode is of the same order or smaller than the width of this region, the growth rates can differ significantly from those given by a local analysis. In addition, the nonaxisymmetric spectrum admits overstable modes with a nontrivial dependence on azimuthal wavelength, a feature missed by the local theory. In the limit of vanishing transition region width, the Rayleigh-centrifugal instability is recovered in the axisymmetric case, and the Kelvin-Helmholtz instability in the nonaxisymmetric case.
A Statistical Analysis of the Influence of Deep Convection on Water Vapor Variability in the Tropical Upper Troposphere
(2009) Wright, J. S.; Fu, R.; Heymsfield, A. J.; Fu, R.
The factors that control the influence of deep convective detrainment on water vapor in the tropical upper troposphere are examined using observations from multiple satellites in conjunction with a trajectory model. Deep convection is confirmed to act primarily as a moisture source to the upper troposphere, modulated by the ambient relative humidity (RH). Convective detrainment provides strong moistening at low RH and offsets drying due to subsidence across a wide range of RH. Strong day-to-day moistening and drying takes place most frequently in relatively dry transition zones, where between 0.01% and 0.1% of Tropical Rainfall Measuring Mission Precipitation Radar observations indicate active convection. Many of these strong moistening events in the tropics can be directly attributed to detrainment from recent tropical convection, while others in the subtropics appear to be related to stratosphere-troposphere exchange. The temporal and spatial limits of the convective source are estimated to be about 36-48 h and 600-1500 km, respectively, consistent with the lifetimes of detrainment cirrus clouds. Larger amounts of detrained ice are associated with enhanced upper tropospheric moistening in both absolute and relative terms. In particular, an increase in ice water content of approximately 400% corresponds to a 10-90% increase in the likelihood of moistening and a 30-50% increase in the magnitude of moistening.