One-dimensional adsorption and diffusion in Zn(tbip)

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We have used grand canonical Monte Carlo simulations to calculate the adsorption isotherms for H2, CH4, Xe and CF4 in Zn(tbip), a metal organic framework material having narrow 1D pores. Simulations show that Xe and CF4 form ordered solid structures when adsorbed in the pores. We have computed the self and transport diffusivities for H2, CH4, Xe and CF4 in Zn(tbip) using equilibrium molecular dynamics simulations. H2 has a diffusivity about one to two order of magnitude higher than CH4, indicating that transport selectivity for H2 over CH4 may be high. Xe and CF4 have very low diffusivities, in the order of 10 -9-10-8cm2/s. We have measured experimental adsorption isotherms for H2 at 77 and 298K for pressures up to 60 bar in Zn(tbip). The H2 isotherms predicted from simulations are in reasonably good agreement with the experiments.

Original languageEnglish (US)
Pages (from-to)640-646
Number of pages7
JournalMolecular Simulation
Volume37
Issue number7
DOIs
StatePublished - Jun 1 2011

Fingerprint

Diffusivity
Adsorption
diffusivity
Adsorption isotherms
isotherms
adsorption
simulation
Selectivity
porosity
Molecular Dynamics Simulation
Isotherms
Molecular dynamics
Simulation
Monte Carlo Simulation
organic materials
Metals
Calculate
selectivity
Computer simulation
molecular dynamics

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Information Systems
  • Chemical Engineering(all)
  • Chemistry(all)
  • Materials Science(all)
  • Modeling and Simulation

Keywords

  • H, CH, Xe, CF
  • Zn(tbip)
  • adsorption
  • diffusion
  • metal organic framework

Cite this

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title = "One-dimensional adsorption and diffusion in Zn(tbip)",
abstract = "We have used grand canonical Monte Carlo simulations to calculate the adsorption isotherms for H2, CH4, Xe and CF4 in Zn(tbip), a metal organic framework material having narrow 1D pores. Simulations show that Xe and CF4 form ordered solid structures when adsorbed in the pores. We have computed the self and transport diffusivities for H2, CH4, Xe and CF4 in Zn(tbip) using equilibrium molecular dynamics simulations. H2 has a diffusivity about one to two order of magnitude higher than CH4, indicating that transport selectivity for H2 over CH4 may be high. Xe and CF4 have very low diffusivities, in the order of 10 -9-10-8cm2/s. We have measured experimental adsorption isotherms for H2 at 77 and 298K for pressures up to 60 bar in Zn(tbip). The H2 isotherms predicted from simulations are in reasonably good agreement with the experiments.",
keywords = "H, CH, Xe, CF, Zn(tbip), adsorption, diffusion, metal organic framework",
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One-dimensional adsorption and diffusion in Zn(tbip). / Li, Jing.

In: Molecular Simulation, Vol. 37, No. 7, 01.06.2011, p. 640-646.

Research output: Contribution to journalArticle

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T1 - One-dimensional adsorption and diffusion in Zn(tbip)

AU - Li, Jing

PY - 2011/6/1

Y1 - 2011/6/1

N2 - We have used grand canonical Monte Carlo simulations to calculate the adsorption isotherms for H2, CH4, Xe and CF4 in Zn(tbip), a metal organic framework material having narrow 1D pores. Simulations show that Xe and CF4 form ordered solid structures when adsorbed in the pores. We have computed the self and transport diffusivities for H2, CH4, Xe and CF4 in Zn(tbip) using equilibrium molecular dynamics simulations. H2 has a diffusivity about one to two order of magnitude higher than CH4, indicating that transport selectivity for H2 over CH4 may be high. Xe and CF4 have very low diffusivities, in the order of 10 -9-10-8cm2/s. We have measured experimental adsorption isotherms for H2 at 77 and 298K for pressures up to 60 bar in Zn(tbip). The H2 isotherms predicted from simulations are in reasonably good agreement with the experiments.

AB - We have used grand canonical Monte Carlo simulations to calculate the adsorption isotherms for H2, CH4, Xe and CF4 in Zn(tbip), a metal organic framework material having narrow 1D pores. Simulations show that Xe and CF4 form ordered solid structures when adsorbed in the pores. We have computed the self and transport diffusivities for H2, CH4, Xe and CF4 in Zn(tbip) using equilibrium molecular dynamics simulations. H2 has a diffusivity about one to two order of magnitude higher than CH4, indicating that transport selectivity for H2 over CH4 may be high. Xe and CF4 have very low diffusivities, in the order of 10 -9-10-8cm2/s. We have measured experimental adsorption isotherms for H2 at 77 and 298K for pressures up to 60 bar in Zn(tbip). The H2 isotherms predicted from simulations are in reasonably good agreement with the experiments.

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KW - diffusion

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