Molecular simulation of water removal from simple gases with zeolite NaA

Éva Csányi, Zoltán Ható, T. Kristóf

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Water vapor removal from some simple gases using zeolite NaA was studied by molecular simulation. The equilibrium adsorption properties of H2O, CO, H2, CH4 and their mixtures in dehydrated zeolite NaA were computed by grand canonical Monte Carlo simulations. The simulations employed Lennard-Jones + Coulomb type effective pair potential models, which are suitable for the reproduction of thermodynamic properties of pure substances. Based on the comparison of the simulation results with experimental data for single-component adsorption at different temperatures and pressures, a modified interaction potential model for the zeolite is proposed. In the adsorption simulations with mixtures presented here, zeolite exhibits extremely high selectivity of water to the investigated weakly polar/non-polar gases demonstrating the excellent dehydration ability of zeolite NaA in engineering applications.

Original languageEnglish
Pages (from-to)2349-2356
Number of pages8
JournalJournal of Molecular Modeling
Volume18
Issue number6
DOIs
Publication statusPublished - Jun 2012

Fingerprint

Zeolites
Gases
Adsorption
Water
gases
water
simulation
adsorption
Dehydration
Water vapor
Thermodynamic properties
Steam
Carbon Monoxide
dehydration
water vapor
thermodynamic properties
selectivity
engineering
Temperature
interactions

Keywords

  • Dehydration
  • Molecular simulation
  • Selectivity
  • Simple gas mixture
  • Zeolite

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Catalysis
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

Molecular simulation of water removal from simple gases with zeolite NaA. / Csányi, Éva; Ható, Zoltán; Kristóf, T.

In: Journal of Molecular Modeling, Vol. 18, No. 6, 06.2012, p. 2349-2356.

Research output: Contribution to journalArticle

Csányi, Éva ; Ható, Zoltán ; Kristóf, T. / Molecular simulation of water removal from simple gases with zeolite NaA. In: Journal of Molecular Modeling. 2012 ; Vol. 18, No. 6. pp. 2349-2356.
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