Journal of Porous Materials

, Volume 20, Issue 1, pp 235–247 | Cite as

A molecular dynamics and grand canonical Monte Carlo study of silicalite-1 as a membrane material for energy-related gas separations

  • Vadim V. Guliants
  • Anthony J. Huth
  • John M. Stueve


Hydrogen separation and combustion subsequent to coal gasification is highly attractive as an environmentally benign method of energy generation. Siliceous zeolites are thermally and chemically stable microporous materials that can satisfy the function of a gas separation membrane for such high temperature (>473 K) processes. Ensuing steam generation via hydrogen combustion can consequently occur without significant energy loss. Silicalite-1 is attractive for the separation of smaller H2 (2.89 Å) from larger CO2, CH4, N2 and O2 molecules with kinetic diameters of 3.30, 3.80, 3.64 and 3.46 Å, respectively. The current study employs molecular dynamics and grand canonical Monte Carlo approaches to predict single-component gas diffusivities and adsorption isotherms for H2, CO2, CH4, N2 and O2 in silicalite-1 at 273–1,073 K. The respective gas diffusivities and adsorption loadings determined in this study enable prediction of separation characteristics of silicalite-1 at relevant process conditions. Adsorption of all gases, excluding H2, is relatively high at ambient temperature and significantly affects overall mass transport and separation selectivity. Hydrogen adsorption is relatively low even at ambient temperature, and at elevated temperatures (>473 K), adsorption of all gases is low, resulting in mass transport and separation selectivity that is dependent upon molecular diffusivity.


MFI Gas separation GCMC Silicalite-1 

Supplementary material

10934_2012_9593_MOESM1_ESM.docx (6 mb)
Supplementary material 1 (DOCX 6156 kb)


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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Vadim V. Guliants
    • 1
  • Anthony J. Huth
    • 1
  • John M. Stueve
    • 1
  1. 1.School of Energy, Environmental, Biological and Medical EngineeringUniversity of CincinnatiCincinnatiUSA

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