Mass transport in porous media from first principles : an experimental and theoretical study

• In the present work, the mass transport of helium through zeolite is experimentally determined by measuring the flow of helium through a zeolite membrane. By using a mathematical model, the mass transport through defects was accounted for to arrive at mass transport through zeolite pores. For the first time, we could thereby experimentally show that the mass transport of helium in zeolite pores is strongly controlled by the amount and location of hydrocarbons in the zeolite pores and varies several orders of magnitude. The mass transport of helium in ZSM-5 zeolite pores is first reduced gradually more than one order of magnitude when the loading of n-hexane is increased from 0 to 47% of saturation. As the loading of n-hexane is further increased to 54% of saturation, the mass transport of helium in the zeolite pores is further reduced abruptly by more than two orders of magnitude. This gradual decrease followed by an abrupt decrease of mass transport is caused by adsorption of n-hexane in the zeolite pores. In a similar yet different fashion, the mass transport of helium in the zeolite pores is reduced abruptly by almost two orders of magnitude when the loading of benzene is increased from 0 to 19% of saturation due to adsorption of benzene in the pore intersections. Effective medium approximation percolation models with parameters estimated using density functional theory employing the local density approximation, i.e. models with no adjustable parameters and the most sophisticated theory yet applied to this system, can adequately describe the experimental observations.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Kemiteknik -- Kemiska processer (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Chemical Engineering -- Chemical Process Engineering (hsv//eng)

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

Nyckelord

Chemical Technology

Kemisk teknologi

Scientific Computing

Teknisk-vetenskapliga beräkningar

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