Modeling molecular transport in slit pores

Jepps, Owen G. ; Bhatia, Suresh K. ; Searles, Debra J. (2004) Modeling molecular transport in slit pores Journal of Chemical Physics, 120 (11). pp. 5396-5406. ISSN 0021-9606

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We examine the transport of methane in microporous carbon by performing equilibrium and nonequilibrium molecular dynamics simulations over a range of pore sizes, densities, and temperatures. We interpret these simulation results using two models of the transport process. At low densities, we consider a molecular flow model, in which intermolecular interactions are neglected, and find excellent agreement between transport diffusion coefficients determined from simulation, and those predicted by the model. Simulation results indicate that the model can be applied up to fluid densities of the order to 0.1-1 nm-3. Above these densities, we consider a slip flow model, combining hydrodynamic theory with a slip condition at the solid-fluid interface. As the diffusion coefficient at low densities can be accurately determined by the molecular flow model, we also consider a model where the slip condition is supplied by the molecular flow model. We find that both density-dependent models provide a useful means of estimating the transport coefficient that compares well with simulation.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Adsorbed Layers; Flow Simulation; Molecular Dynamics Method; Diffusion; Flow Through Porous Media; Slip Flow; Carbon
ID Code:80710
Deposited On:01 Feb 2012 11:55
Last Modified:01 Feb 2012 11:55

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