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  • 1
    Electronic Resource
    Electronic Resource
    Nonequilibrium molecular dynamics simulation of transport and separation of gases in carbon nanopores. II. Binary and ternary mixtures and comparison with the experimental data (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 910-922 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the results of extensive nonequilibrium molecular dynamics simulations of transport and separation characteristics of binary and ternary gas mixtures consisting of CO2, CH4, and H2 through a carbon nanopore, in the presence of an external chemical potential gradient. The gas molecules are represented as Lennard-Jones (LJ) hard spheres. The effect of the various factors, such as the temperature, feed composition, and the pore size, on the transport, adsorption, and separation characteristics is investigated in detail. The simulations' predictions are compared with experimental data obtained with a carbon molecular-sieve membrane. In some cases, there is good agreement between the predictions and the experimental data, while in other cases the simulations' results and the data do not agree. Possible causes for the (dis)agreement are discussed, including the crucial interplay between two main factors in gas separation in a pore space, namely, adsorption on the pores' walls versus the morphology (the pores' interconnectivity and size distribution) of the porous material. Improved models are thus suggested. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480618
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  • 2
    Electronic Resource
    Electronic Resource
    Statistical mechanics and molecular simulation of adsorption of ternary gas mixtures in nanoporous materials (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7196-7210 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the results of extensive equilibrium molecular dynamics simulation of adsorption of ternary gas mixtures in a class of model nanoporous materials, namely, carbon molecular sieve membranes (CMSMs), which are being utilized for separation of gas mixtures. We use a novel three-dimensional molecular pore network model for CMSMs based on Voronoi tessellation of the simulation cell. The simulations with such a model allow us to investigate the effect of the morphology of the pore space, i.e., its pore size distribution and pore connectivity, on the adsorption isotherms. We also extend a statistical mechanical theory of adsorption of single gases and their binary mixtures, recently developed by us, to ternary mixtures and use the results of the molecular simulations to test its accuracy. The theory is shown to provide very accurate predictions for the simulation results over wide ranges of the temperature and porosity of the membrane. The performance of the theory is also compared with that of another theory of adsorption based on a virial expansion. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1357802
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  • 3
    Electronic Resource
    Electronic Resource
    The Effect of Asphalt Precipitation on Flow Behavior and Production of a Fractured Carbonate Oil Reservoir During Gas Injection (2000)
    Springer
    Transport in porous media 41 (2000), S. 325-347 
    Details
    ISSN: 1573-1634
    Keywords: fractured reservoir ; permeability ; injectivity index ; asphalt precipitation ; computer simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract The first field data, collected over an 11 year period, are presented which indicate the possible effect of asphalt precipitation on the permeability and injectivity index of a fractured carbonate oil reservoir. The asphalt aggregates were formed during enhanced oil recovery by injection of a rich gas into the reservoir. The data indicate that, while at the initial stages of the operations the permeability and injectivity index decrease, at later times they appear to oscillate with the process time, with apparent oscillations' periods that depend on the heterogeneity of the reservoir. Two classes of plausible mechanisms that give rise to such oscillatory behavior are discussed. One relies on the changes in the structure of the reservoir's fractures, while the other one is based on asphalt precipitation in the reservoir. Computer simulations of flow and precipitation of asphalt aggregates in a pore network model of the reservoir are carried out. The results appear to support our proposition that asphalt formation and precipitation in the reservoir are the main mechanism for the observed behavior of the injectivity index. We also develop a stochastic continuum model that accurately predicts the time-dependence of the reservoir's permeability and injectivity index during the gas injection process.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006759524127
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