Mean field lattice model for adsorption isotherms in zeolite NaA

Using a lattice model for adsorption in microporous materials, pure component adsorption isotherms are obtained within a mean field approximation for methane at 300 K and xenon at 300 and 360 K in zeolite NaA. It is argued that the increased repulsive adsorbate-adsorbate interactions at high coverages must play an important role in determining the adsorption behavior. Therefore, this feature is incorporated through a "coverage-dependent interaction'' model, which introduces a free, adjustable parameter. Another important feature, the site volume reduction, has been treated in two ways: a van der Waal model and a 1D hard-rod theory [van Tassel et al., AIChE J. 40, 925 (1994)]; we have also generalized the latter to include all possible adsorbate overlap scenarios. In particular, the 1D hard-rod model, with our coverage-dependent interaction model, is shown to be in best quantitative agreement with the previous grand canonical Monte Carlo isotherms. The expressions for the isosteric heats of adsorption indicate that attractive and repulsive adsorbate-adsorbate interactions increase and decrease the heats of adsorption, respectively. It is concluded that within the mean field approximation, our simple model for repulsive interactions and the 1D hard-rod model for site volume reduction are able to capture most of the important features of adsorption in confined regions. (C) 1999 American Institute of Physics. [S0021-9606(99)70515-5].

Mean-field theory of charge ordering and phase transitions in the colossal-magnetoresistive manganites

We study phase transitions in the colossal-magnetoresistive manganites by using a mean-field theory both at zero and non-zero temperatures. Our Hamiltonian includes double-exchange, superexchange, and Hubbard terms with on-site and nearest-neighbour Coulomb interaction, with the parameters estimated from earlier density-functional calculations. The phase diagrams show magnetic and charge-ordered (or charge-disordered) phases as a result of the competition between the double-exchange, superexchange, and Hubbard terms, the relative effects of which are sensitively dependent on parameters such as doping, bandwidth, and temperature. In accord with the experimental observations, several important features are reproduced from our model, namely, (i) a phase transition from an insulating, charge-ordered antiferromagnetic to a metallic, charge-disordered ferromagnetic state near dopant concentration x = 1/2, (ii) the reduction of the transition temperature TAF-->F by the application of a magnetic field, (iii) melting of the charge order by a magnetic field, and (iv) phase coexistence for certain values of temperature and doping. An important feature, not reproduced in our model, is the antiferromagnetism in the electron-doped systems, e.g., La1-xCaxMnO3 over the entire range of 0.5 less than or equal to x less than or equal to 1, and we suggest that a multi-band model which includes the unoccupied t(2g) orbitals might be an important ingredient for describing this feature.

Mean first passage time approach to the problem of optimal barrier subdivision for Kramer's escape rate

We consider the effect of subdividing the potential barrier along the reaction coordinate on Kramer's escape rate for a model potential, Using the known supersymmetric potential approach, we show the existence of an optimal number of subdivisions that maximizes the rate, We cast the problem as a mean first passage time problem of a biased random walker and obtain equivalent results, We briefly summarize the results of our investigation on the increase in the escape rate by placing a blow-torch in the unstable part of one of the potential wells. (C) 1999 Elsevier Science B.V. All rights reserved.

Statistical thermodynamics of lattice models in zeolites: Implications of local versus global mean field interactions

The statistical thermodynamics of adsorption in caged zeolites is developed by treating the zeolite as an ensemble of M identical cages or subsystems. Within each cage adsorption is assumed to occur onto a lattice of n identical sites. Expressions for the average occupancy per cage are obtained by minimizing the Helmholtz free energy in the canonical ensemble subject to the constraints of constant M and constant number of adsorbates N. Adsorbate-adsorbate interactions in the Brag-Williams or mean field approximation are treated in two ways. The local mean field approximation (LMFA) is based on the local cage occupancy and the global mean field approximation (GMFA) is based on the average coverage of the ensemble. The GMFA is shown to be equivalent in formulation to treating the zeolite as a collection of interacting single site subsystems. In contrast, the treatment in the LMFA retains the description of the zeolite as an ensemble of identical cages, whose thermodynamic properties are conveniently derived in the grand canonical ensemble. For a z coordinated lattice within the zeolite cage, with epsilon(aa) as the adsorbate-adsorbate interaction parameter, the comparisons for different values of epsilon(aa)(*)=epsilon(aa)z/2kT, and number of sites per cage, n, illustrate that for -1 10, the adsorption isotherms and heats of adsorption predicted with the two approaches are similar. In general, the deviation between the LMFA and GMFA is greater for smaller n and less sensitive to n for epsilon(aa)(*)> 0. We compare the isotherms predicted with the LMFA with previous GMFA predictions [K. G. Ayappa, C. R. Kamala, and T. A. Abinandanan, J. Chem. Phys. 110, 8714 (1999)] (which incorporates both the site volume reduction and a coverage-dependent epsilon(aa)) for xenon and methane in zeolite NaA. In all cases the predicted isotherms are very similar, with the exception of a small steplike feature present in the LMFA for xenon at higher coverages. (C) 1999 American Institute of Physics. [S0021-9606(99)70333-8].

Mean and fluctuating pressure in boat-tail separated flows at transonic speeds

Experiments were carried out investigating the features of mean and unsteady surface pressure fluctuations in boat-tail separated flows relevant to launch vehicle configurations at transonic speeds. The tests were performed on a generic axisymmetric body in the Mach-number range of 0.7-1.2, and the important geometrical parameters, namely, the boat-tail angle and diameter ratio, were varied systematically. The measurements made included primarily the mean and unsteady surface-pressure fluctuations on nine different model configurations. Flow-visualization studies employing a surface oil flow, and schlieren techniques were carried out to infer features like boundary-layer separation, reattachment, and shock waves in the flow. The features of mean and fluctuating surface pressures are discussed in detail including aspects of similarity. It has been observed that, on a generic configuration employed in the present study, the maximum levels of surface-pressure fluctuations in the reattachment zone are appreciably lower than those found on launch vehicle configurations having a bulbous or hammerhead nose shape. A simple correlation is suggested for the maximum value of rms pressure fluctuations in the reattachment zone at different freestream Mach numbers.

Synthesis of acicular hydrogoethite (alpha-FeOOH center dot xH(2)O; 0.1 < x < 0.22) particles using morphology controlling cationic additives and magnetic properties of maghemite derived from hydrogoethite

A method for the preparation of acicular hydrogoethite (alpha -FeOOH.xH(2)O, 0.1 < x < 0.22) particles of 0.3-1 mm length has been optimized by air oxidation of Fe( II) hydroxide gel precipitated from aqueous (NH4)(2)Fe(SO4)(2) solutions containing 0.005-0.02 atom% of cationic Pt, Pd or Rh additives as morphology controlling agents. Hydrogoethite particles are evolved from the amorphous ferrous hydroxide gel by heterogeneous nucleation and growth. Preferential adsorption of additives on certain crystallographic planes thereby retarding the growth in the perpendicular direction, allows the particles to acquire acicular shapes with high aspect ratios of 8-15. Synthetic hydrogoethite showed a mass loss of about 14% at similar to 280 degreesC, revealing the presence of strongly coordinated water of hydration in the interior of the goethite crystallites. As evident from IR spectra, excess H2O molecules (0.1- 0.22 per formula unit) are located in the strands of channels formed in between the double ribbons of FeO6 octahedra running parallel to the c- axis. Hydrogoethite particles constituted of multicrystallites are formed with Pt as additive, whereas single crystallite particles are obtained with Pd (or Rh). For both dehydroxylation as well as H-2 reduction, a lower reaction temperature (similar to 220 degreesC) was observed for the former (Pt treated) compared to the latter (Pd or Rh) (similar to 260 degreesC). Acicular magnetite (Fe3O4) was prepared either by reducing hydrogoethite (magnetite route) or dehydroxylating hydrogoethite to hematite and then reducing it to magnetite (hematite- magnetite route). According to TEM studies, preferential dehydroxylation of hydrogoethite along < 010 > leads to microporous hematite. Maghemite (gamma -Fe2O3 (-) (delta), 0 < < 0.25) was obtained by reoxidation of magnetite. The micropores are retained during the topotactic transformation to magnetite and finally to maghemite, whereas cylindrical mesopores are formed due to rearrangement of the oxygen sublattice from hexagonal to cubic close packing during the conversion of hydrogoethite to magnetite and then to maghemite. Accordingly, three different types of maghemite particles are realized: strongly oriented multicrystalline particles, single crystalline acicular particles with micropores or crystallites having mesopores. Higher values of saturation magnetization ((s) = 74 emu g(-1)) and coercivity (H-c = 320 Oe) are obtained for single crystalline mesoporous particles. In the other cases, the smaller size of particles and larger distribution of micropores decreases sigma (s) considerably ( < 60 emu g(-1)) due to relaxation effects of spins on the surface atoms as revealed by Mossbauer spectroscopy.

Surfaces of Bounded Mean Curvature In Riemannian Manifolds

Consider a sequence of closed, orientable surfaces of fixed genus g in a Riemannian manifold M with uniform upper bounds on the norm of mean curvature and area. We show that on passing to a subsequence, we can choose parametrisations of the surfaces by inclusion maps from a fixed surface of the same genus so that the distance functions corresponding to the pullback metrics converge to a pseudo-metric and the inclusion maps converge to a Lipschitz map. We show further that the limiting pseudo-metric has fractal dimension two. As a corollary, we obtain a purely geometric result. Namely, we show that bounds on the mean curvature, area and genus of a surface F subset of M, together with bounds on the geometry of M, give an upper bound on the diameter of F. Our proof is modelled on Gromov's compactness theorem for J-holomorphic curves.

Toward a Mean Field Formulation of the Babcock-Leighton Type Solar Dynamo. I. α-Coefficient versus Durney's Double-Ring Approach

We develop a model of the solar dynamo in which, on the one hand, we follow the Babcock-Leighton approach to include surface processes, such as the production of poloidal field from the decay of active regions, and, on the other hand, we attempt to develop a mean field theory that can be studied in quantitative detail. One of the main challenges in developing such models is to treat the buoyant rise of the toroidal field and the production of poloidal field from it near the surface. A previous paper by Choudhuri, Schüssler, & Dikpati in 1995 did not incorporate buoyancy. We extend this model by two contrasting methods. In one method, we incorporate the generation of the poloidal field near the solar surface by Durney's procedure of double-ring eruption. In the second method, the poloidal field generation is treated by a positive α-effect concentrated near the solar surface coupled with an algorithm for handling buoyancy. The two methods are found to give qualitatively similar results.

Particle dynamics in a turbulent particle–gas suspension at high Stokes number. Part 1. Velocity and acceleration distributions

The effect of fluid velocity fluctuations on the dynamics of the particles in a turbulent gas–solid suspension is analysed in the low-Reynolds-number and high Stokes number limits, where the particle relaxation time is long compared with the correlation time for the fluid velocity fluctuations, and the drag force on the particles due to the fluid can be expressed by the modified Stokes law. The direct numerical simulation procedure is used for solving the Navier–Stokes equations for the fluid, the particles are modelled as hard spheres which undergo elastic collisions and a one-way coupling algorithm is used where the force exerted by the fluid on the particles is incorporated, but not the reverse force exerted by the particles on the fluid. The particle mean and root-mean-square (RMS) fluctuating velocities, as well as the probability distribution function for the particle velocity fluctuations and the distribution of acceleration of the particles in the central region of the Couette (where the velocity profile is linear and the RMS velocities are nearly constant), are examined. It is found that the distribution of particle velocities is very different from a Gaussian, especially in the spanwise and wall-normal directions. However, the distribution of the acceleration fluctuation on the particles is found to be close to a Gaussian, though the distribution is highly anisotropic and there is a correlation between the fluctuations in the flow and gradient directions. The non-Gaussian nature of the particle velocity fluctuations is found to be due to inter-particle collisions induced by the large particle velocity fluctuations in the flow direction. It is also found that the acceleration distribution on the particles is in very good agreement with the distribution that is calculated from the velocity fluctuations in the fluid, using the Stokes drag law, indicating that there is very little correlation between the fluid velocity fluctuations and the particle velocity fluctuations in the presence of one-way coupling. All of these results indicate that the effect of the turbulent fluid velocity fluctuations can be accurately represented by an anisotropic Gaussian white noise.

Axially homogeneous, zero mean flow buoyancy-driven turbulence in a vertical pipe

We report an experimental study of a new type of turbulent flow that is driven purely by buoyancy. The flow is due to an unstable density difference, created using brine and water, across the ends of a long (length/diameter=9) vertical pipe. The Schmidt number Sc is 670, and the Rayleigh number (Ra) based on the density gradient and diameter is about 108. Under these conditions the convection is turbulent, and the time-averaged velocity at any point is ‘zero’. The Reynolds number based on the Taylor microscale, Reλ, is about 65. The pipe is long enough for there to be an axially homogeneous region, with a linear density gradient, about 6–7 diameters long in the midlength of the pipe. In the absence of a mean flow and, therefore, mean shear, turbulence is sustained just by buoyancy. The flow can be thus considered to be an axially homogeneous turbulent natural convection driven by a constant (unstable) density gradient. We characterize the flow using flow visualization and particle image velocimetry (PIV). Measurements show that the mean velocities and the Reynolds shear stresses are zero across the cross-section; the root mean squared (r.m.s.) of the vertical velocity is larger than those of the lateral velocities (by about one and half times at the pipe axis). We identify some features of the turbulent flow using velocity correlation maps and the probability density functions of velocities and velocity differences. The flow away from the wall, affected mainly by buoyancy, consists of vertically moving fluid masses continually colliding and interacting, while the flow near the wall appears similar to that in wall-bound shear-free turbulence. The turbulence is anisotropic, with the anisotropy increasing to large values as the wall is approached. A mixing length model with the diameter of the pipe as the length scale predicts well the scalings for velocity fluctuations and the flux. This model implies that the Nusselt number would scale as Ra1/2Sc1/2, and the Reynolds number would scale as Ra1/2Sc−1/2. The velocity and the flux measurements appear to be consistent with the Ra1/2 scaling, although it must be pointed out that the Rayleigh number range was less than 10. The Schmidt number was not varied to check the Sc scaling. The fluxes and the Reynolds numbers obtained in the present configuration are much higher compared to what would be obtained in Rayleigh–Bénard (R–B) convection for similar density differences.

Executing Long-running Multi-component Applications on Batch Grids

Computational grids are increasingly being used for executing large multi-component scientific applications. The most widely reported advantages of application execution on grids are the performance benefits, in terms of speeds, problem sizes or quality of solutions, due to increased number of processors. We explore the possibility of improved performance on grids without increasing the application’s processor space. For this, we consider grids with multiple batch systems. We explore the challenges involved in and the advantages of executing long-running multi-component applications on multiple batch sites with a popular multi-component climate simulation application, CCSM, as the motivation.We have performed extensive simulation studies to estimate the single and multi-site execution rates of the applications for different system characteristics.Our experiments show that in many cases, multiple batch executions can have better execution rates than a single site execution.

Middleware for Long-running Applications on Batch Grids. Student Research Symposium poster

Computational grids with multiple batch systems (batch grids) can be powerful infrastructures for executing long-running multicomponent parallel applications. In this paper, we have constructed a middleware framework for executing such long-running applications spanning multiple submissions to the queues on multiple batch systems. We have used our framework for execution of a foremost long-running multi-component application for climate modeling, the Community Climate System Model (CCSM). Our framework coordinates the distribution, execution, migration and restart of the components of CCSM on the multiple queues where the component jobs of the different queues can have different queue waiting and startup times.

Expediency of Penetration Ratio and Evaluation of Mean Throughput for Safety and Commercial Applications in VANETs

Vehicular ad hoc network (VANET) applications are principally categorized into safety and commercial applications. Efficient traffic management for routing an emergency vehicle is of paramount importance in safety applications of VANETs. In the first case, a typical example of a high dense urban scenario is considered to demonstrate the role of penetration ratio for achieving reduced travel time between source and destination points. The major requirement for testing these VANET applications is a realistic simulation approach which would justify the results prior to actual deployment. A Traffic Simulator coupled with a Network Simulator using a feedback loop feature is apt for realistic simulation of VANETs. Thus, in this paper, we develop the safety application using traffic control interface (TraCI), which couples SUMO (traffic simulator) and NS2 (network simulator). Likewise, the mean throughput is one of the necessary performance measures for commercial applications of VANETs. In the next case, commercial applications have been considered wherein the data is transferred amongst vehicles (V2V) and between roadside infrastructure and vehicles (I2V), for which the throughput is assessed.

Running neutrino mass from six dimensions

In the present talk, we will discuss a six dimensional mass generation for the neutrinos. The SM neutrinos live on a 3-brane and interact via a brane localised mass term with a Weyl singlet neutrino residing in all the six dimensions. We present the physical neutrino mass spectrum and show that the active neutrino mass and the KK masses have a logarithmic cut-off dependence at the tree level. This translates in to a renormalisation group running of n -masses above the KK compactification scale coming from classical effects without any SM particles in the spectrum.This could have effects in neutrinoless double beta decay experiments.

Model for Predicting the Mean Drop Size in Effervescent Sprays

This paper is focused on the development of a model for predicting the mean drop size in effervescent sprays. A combinatorial approach is followed in this modeling scheme, which is based on energy and entropy principles. The model is implemented in cascade in order to take primary breakup (due to exploding gas bubbles) and secondary breakup (due to shearing action of surrounding medium) into account. The approach in this methodology is to obtain the most probable drop size distribution by maximizing the entropy while satisfying the constraints of mass and energy balance. The comparison of the model predictions with the past experimental data is presented for validation. A careful experimental study is conducted over a wide range of gas-to-liquid ratios, which shows a good agreement with the model predictions: It is observed that the model gives accurate results in bubbly and annular flow regimes. However, discrepancies are observed in the transitional slug flow regime of the atomizer.