Molecular simulations of a CO2/CO mixture in MIL-127

Research output: Contribution to journal › Article › Research › peer review

Authors

  • Tatiya Chokbunpiam
  • Siegfried Fritzsche
  • Vudhichai Parasuk
  • Jürgen Caro
  • Suttichai Assabumrungrat

Research Organisations

External Research Organisations

  • Leipzig University
  • Chulalongkorn University
  • Ramkhamhaeng University
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Details

Original languageEnglish
Pages (from-to)86-91
Number of pages6
JournalChemical Physics Letters
Volume696
Early online date13 Feb 2018
Publication statusPublished - 16 Mar 2018

Abstract

Adsorption and diffusion of an equimolar feed mixture of CO2 and CO in MIL-127 at three different temperatures and pressures up to 12 bar were investigated by molecular simulations. The adsorption was simulated using Gibbs-Ensemble Monte Carlo (GEMC). The structure of the adsorbed phase and the diffusion in the MIL were investigated using Molecular Dynamics (MD) simulations. The adsorption selectivity of MIL-127 for CO2 over CO at 233 K was about 15. When combining adsorption and diffusion selectivities, a membrane selectivity of about 12 is predicted. For higher temperatures, both adsorption and diffusion selectivity are found to be smaller.

Keywords

    Adsorption, CO, Diffusion, Metal organic frameworks, MIL-127, MOF, Molecular simulations, Selectivity

ASJC Scopus subject areas

Cite this

Molecular simulations of a CO2/CO mixture in MIL-127. / Chokbunpiam, Tatiya; Fritzsche, Siegfried; Parasuk, Vudhichai et al.
In: Chemical Physics Letters, Vol. 696, 16.03.2018, p. 86-91.

Research output: Contribution to journal › Article › Research › peer review

Chokbunpiam, T, Fritzsche, S, Parasuk, V, Caro, J & Assabumrungrat, S 2018, 'Molecular simulations of a CO2/CO mixture in MIL-127', Chemical Physics Letters, vol. 696, pp. 86-91. https://doi.org/10.1016/j.cplett.2018.02.032
Chokbunpiam, T., Fritzsche, S., Parasuk, V., Caro, J., & Assabumrungrat, S. (2018). Molecular simulations of a CO2/CO mixture in MIL-127. Chemical Physics Letters, 696, 86-91. https://doi.org/10.1016/j.cplett.2018.02.032
Chokbunpiam T, Fritzsche S, Parasuk V, Caro J, Assabumrungrat S. Molecular simulations of a CO2/CO mixture in MIL-127. Chemical Physics Letters. 2018 Mar 16;696:86-91. Epub 2018 Feb 13. doi: 10.1016/j.cplett.2018.02.032
Chokbunpiam, Tatiya ; Fritzsche, Siegfried ; Parasuk, Vudhichai et al. / Molecular simulations of a CO2/CO mixture in MIL-127. In: Chemical Physics Letters. 2018 ; Vol. 696. pp. 86-91.
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AU - Chokbunpiam, Tatiya

AU - Fritzsche, Siegfried

AU - Parasuk, Vudhichai

AU - Caro, Jürgen

AU - Assabumrungrat, Suttichai

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