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Simulation Grand Canonical Monte Carlo (GCMC) de l'adsorption d'eau dans des structures métallo-organiques mil-101(Cr).

Grand Canonical Monte Carlo (GCMC) simulation of water adsorption in mil-101(Cr) metal-organic frameworks.

Numéro : 1209

Auteurs : FEI S., HSU W. L., DAIGUJI H.

Résumé

Numerical investigations with respect to water adsorption in MIL-101(Cr) were performed based on a molecular simulation with the grand canonical Monte Carlo (GCMC) method. The isotherm of water adsorption in MIL-101 at 298.15 K from 500 Pa to 3169 Pa was obtained from the simulation and compared with that obtained experimentally. The spatial distribution of water molecules in MIL-101 at the equilibrium state was visualized and analyzed under different pressure conditions to detect the affinity to water of different ligands of the material and the collecting characteristics of water molecules in different cavities. The results of the radial distribution function showed that unsaturated Cr is more attractive to water molecules than saturated Cr. The extended simple point charge (SPC/E) model is better at capturing the adsorption isotherm from the experiment than the TIP5P-Ew model under the conditions introduced in this paper. Finally, the combination of numerical and experimental results revealed that there are six intervals within the isotherm of water adsorption in MIL-101, which are caused by the unique pore structure and the special hydrophilicity–hydrophobicity distribution of the material.

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Grand Canonical Monte Carlo (GCMC) Simulation of Water Adsorption in MIL-101(Cr) Metal-Organic Frameworks

Pages : 6

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Détails

  • Titre original : Grand Canonical Monte Carlo (GCMC) simulation of water adsorption in mil-101(Cr) metal-organic frameworks.
  • Identifiant de la fiche : 30027913
  • Langues : Anglais
  • Sujet : Technologie
  • Source : 14th IIR-Gustav Lorentzen Conference on Natural Refrigerants (GL2020). Proceedings. Kyoto, Japon, December 7-9th 2020.
  • Date d'édition : 07/12/2020
  • DOI : http://dx.doi.org/10.18462/iir.gl.2020.1209

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