Membrane separation study for methane-hydrogen gas mixtures by molecular simulations

T. Kovács, S. Papp, T. Kristóf

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The intermolecular potential models for the investigated CH4 and H2 gases were taken from literature. For different zeolites, the same atomic (Si and O) interaction parameters were used, and the membranes were constructed according to their real (MFI, LTA, or DDR) crystal structures. A realistic nature of the applied potential parameters was tested by performing equilibrium adsorption simulations and by comparing the calculated results with the data of experimental adsorption isotherms. The results of transport simulations carried out at 25°C and 125°C, and at 2.5, 5 or 10 bar clearly show that the permeation selectivities of CH4 are higher than the corresponding permeability ratios of pure components, and significantly differ from the equilibrium selectivities in mixture adsorptions. We experienced a transport selectivity in favor of CH4 in only one case. A large discrepancy between different types of selectivity data can be attributed to dissimilar mobilities of the components in a membrane, their dependence on the loading of a membrane, and the unlike adsorption preferences of the gas molecules.

Original languageEnglish
Article number23002
JournalCondensed Matter Physics
Volume20
Issue number2
DOIs
Publication statusPublished - Jan 1 2017

Fingerprint

gas mixtures
methane
selectivity
membranes
adsorption
hydrogen
simulation
gas transport
gases
zeolites
permeability
isotherms
methodology
molecular dynamics
silicon dioxide
crystal structure
molecules
interactions

Keywords

  • Gas permeation
  • Molecular dynamics
  • Steady-state
  • Zeolite membrane

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physics and Astronomy (miscellaneous)

Cite this

Membrane separation study for methane-hydrogen gas mixtures by molecular simulations. / Kovács, T.; Papp, S.; Kristóf, T.

In: Condensed Matter Physics, Vol. 20, No. 2, 23002, 01.01.2017.

Research output: Contribution to journalArticle

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