Skip to Main content Skip to Navigation
Journal articles

Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)

Abstract : Molecular simulations were performed to predict CO2 adsorption in flexible metal-organic frameworks (MOFs). A generic force field was fitted to our experimental data to describe the non-bonded (electrostatic and van der Waals) interactions between CO2 molecules and the large pore (lp) and narrow pore (np) forms of the MIL-53(Al) framework. With the new validated force field, it is possible to predict CO2 uptake and enthalpy of adsorption at various applied external pressures that will modify the structure’s pore configuration and allow us to have more control over the adsorption/desorption process. A sensitivity analysis of MOF adsorption properties to the variation of the force field parameters was also intensively studied. It was shown that relatively small variations of the adsorbate gas model can improve the quality of the numerical predictions of the experimental data. However, the variations must be kept small enough to not modify the properties of the gas itself.
Complete list of metadatas

Cited literature [2 references]  Display  Hide  Download

https://hal-amu.archives-ouvertes.fr/hal-01741436
Contributor : Pascal Boulet <>
Submitted on : Wednesday, May 9, 2018 - 9:49:51 PM
Last modification on : Tuesday, July 21, 2020 - 5:16:37 PM
Long-term archiving on: : Wednesday, September 26, 2018 - 1:48:20 AM

File

MIL-53_Al_14-06-16.pdf
Files produced by the author(s)

Identifiers

Collections

Citation

Ege Dundar, Nicolas Chanut, Filip Formalik, P. Boulet, Philip Llewellyn, et al.. Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al). Journal of Molecular Modeling, Springer Verlag (Germany), 2017, 23 (4), ⟨10.1007/s00894-017-3281-4⟩. ⟨hal-01741436⟩

Share

Metrics

Record views

205

Files downloads

366