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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 9244-9253 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gas diffusion and sorption in nanoceramic semiconductors are studied using atomistic simulation techniques and numerical results are presented for a variety of sorbate–sorbent systems. SnO2, BaTiO3, CuO, and MgO substrates are built on the computer using lattice constants and atomic parameters that have been either measured or computed by ab initio methods. The Universal force field is employed here for the description of both intramolecular and nonbonded interactions for various gas sorbates, including CH4, CO, CO2, and O2, pure and in binary mixtures. Mean residence times are determined by molecular dynamics computations, whereas the Henry constant and the isosteric heat of adsorption are estimated by a Monte Carlo technique. The effects of surface hydroxylation on the diffusion and sorption characteristics are quantified and discussed in view of their significance in practical gas sensing applications. The importance of fast diffusion on the response time of the sensitive layer and of the sorption efficiency on the overall sensitivity as well as the potential synergy of the two phenomena are discussed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1573-1634
    Keywords: two-phase flow ; relative permeabilities ; ganglion dynamics ; viscous coupling ; coupling indices
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract A parametric experimental investigation of the coupling effects during steady-state two-phase flow in porous media was carried out using a large model pore network of the chamber-and-throat type, etched in glass. The wetting phase saturation,S 1, the capillary number,Ca, and the viscosity ratio,k, were changed systematically, whereas the wettability (contact angleθ e ), the coalescence factorCo, and the geometrical and topological parameters were kept constant. The fluid flow rate and the pressure drop were measured independently for each fluid. During each experiment, the pore-scale flow mechanisms were observed and videorecorded, and the mean water saturation was determined with image analysis. Conventional relative permeability, as well as generalized relative permeability coefficients (with the viscous coupling terms taken explicitly into account) were determined with a new method that is based on a B-spline functional representation combined with standard constrained optimization techniques. A simple relationship between the conventional relative permeabilities and the generalized relative permeability coefficients is established based on several experimental sets. The viscous coupling (off-diagonal) coefficients are found to be comparable in magnitude to the direct (diagonal) coefficients over board ranges of the flow parameter values. The off-diagonal coefficients (k rij /Μ j ) are found to be unequal, and this is explained by the fact that, in the class of flows under consideration, microscopic reversibility does not hold and thus the Onsager-Casimir reciprocal relation does not apply. Thecoupling indices are introduced here; they are defined so that the magnitude of each coupling index is the measure of the contribution of the coupling effects to the flow rate of the corresponding fluid. A correlation of the coupling indices with the underlying flow mechanisms and the pertinent flow parameters is established.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Transport in porous media 30 (1998), S. 267-299 
    ISSN: 1573-1634
    Keywords: two-phase flow ; ganglion dynamics ; relative permeability ; population balance equations ; oil recovery ; soil remediation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract Recent experimental work has shown that the pore-scale flow mechanism during steady-state two-phase flow in porous media is ganglion dynamics (GD) over a broad and practically significant range of the system parameters. This observation suggests that our conception and theoretical treatment of fractional flow in porous media need careful reconsideration. Here is proposed a mechanistic model of steady-state two-phase flow in those cases where the dominant flow regime is ganglion dynamics. The approach is based on the ganglion population balance equations in combination with a microflow network simulator. The fundamental information on the cooperative flow behavior of the two fluids at the scale of a few hundred pores is expressed through the system factors, which are functions of the system parameters and are calculated using the simulator. These system factors are utilized by the population balance equations to predict the macroscopic behavior of the process. The dependence of the conventional relative permeability coefficients not only on the wetting fluid saturation Swbut also on the capillary number, Ca, the viscosity ratio κ the wettability (θ0 a, θ0 r), the coalescence factor, Co, as well as the porous medium geometry and topology is explained and predicted on a mechanistic basis. Sample calculations have been performed for steady-state fully developed (SSFD) and steady-state nonfully developed (SSnonFD) flow conditions. The number distributions of the moving and the stranded ganglia, the mean ganglion size, the fraction of the nonwetting fluid in the form of mobile ganglia, the ratio of the conventional relative permeability coefficients and the fractional flows are studied as functions of the system parameters and are correlated with the flow phenomena at pore level and the system factors.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 41 (1995), S. 1122-1134 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The problem of mass transfer from a Newtonian fluid to a swarm of spheroidal adsorbers under creeping flow conditions is considered using the spheroid-in-cell model to represent the swarm. The flow field within the fluid envelope for the Kuwabara type of boundary conditions is obtained form the analytical solution of Dassios et al. (1994). The complete convective diffusion equation is used to describe mass transport within the envelope so that moderate and strong diffusional terms can be taken into account. A new set of boundary conditions is used that respects mass flux and concentration continuity across the outer surface of the cell and maximizes the applicability of the spheroid-in-cell model in the convection-to-diffusion transition regime. The resulting elliptic problem in two dimensions is solved numerically. Results for the upstream and downstream concentration profiles reveal that tangential diffusion is very significant and should not be neglected for moderate and low Peclet number values. Also, the classical Levich-type of formulation, which is theoretically valid for very weak diffusional terms only, can in practice be modified to predict with fair accuracy the overall Sherwood number and the adsorption efficiency of prolate and oblate spheroids-in-cell even in moderate Peclet number cases.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 844-846 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 41 (1995), S. 272-285 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A test particle trajectory approach is developed for the simulation of deep bed filtration. A 3-D network of constricted pores represents the pore space of granular filters, network-scale trajectories of a large number of non-Brownian test particles are computed, and filter coefficient predictions are obtained for horizontal, down-and upflow filtration operation. This simulator yields numerical results that agree excellently with our earlier predictions by the pore-scale trajectory-based population balance method. The new approach, however, circumvents the cumbersome step of calculating the impacted fraction in each unit cell, which the earlier method required, by providing direct statistical estimates of the local and overall deposition rates for continuous and discrete pore-size distributions. For large superficial velocities (Vs 〉 ∼1 mm/s) and distributed pore size, downflow filters are more efficient than horizontal flow filters, whereas for small velocities (Vs〈 ∼ 0.5 mm/s) the opposite is observed. Horizontal flow operation is also favored by uniform packing for almost any value of the external pressure gradient. Upflow operation is the least efficient for the packings considered here over a broad range of superficial velocity and particle-size values. Observed differences among the three filtration types are maximal for uniform packings and decrease considerably with increasing packing heterogeneity.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
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