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

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

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

Organisationseinheiten

Externe Organisationen

  • Universität Leipzig
  • Chulalongkorn University
  • Ramkhamhaeng University
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Details

OriginalspracheEnglisch
Seiten (von - bis)86-91
Seitenumfang6
FachzeitschriftChemical Physics Letters
Jahrgang696
Frühes Online-Datum13 Feb. 2018
PublikationsstatusVeröffentlicht - 16 März 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.

ASJC Scopus Sachgebiete

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

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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, Jg. 696, S. 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 Mär 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 ; Jahrgang 696. S. 86-91.
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AU - Chokbunpiam, Tatiya

AU - Fritzsche, Siegfried

AU - Parasuk, Vudhichai

AU - Caro, Jürgen

AU - Assabumrungrat, Suttichai

N1 - Publisher Copyright: © 2018

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