title: Modeling of adsorption of CO2in the deformed pores of MIL-53(Al).
abstract: Molecular simulations were performed to predict CO2adsorption 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 CO2molecules 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 CO2uptake 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.
authors.affiliation: Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France.
authors.forename: Ege
authors.initials: E
authors.lastname: Dundar
authors.affiliation: Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Chanut
authors.affiliation: Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, 50-370, Wroclaw, Poland.
authors.forename: Filip
authors.initials: F
authors.lastname: Formalik
authors.affiliation: Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France.
authors.forename: Pascal
authors.initials: P
authors.lastname: Boulet
authors.affiliation: Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France.
authors.forename: Philip L
authors.initials: PL
authors.lastname: Llewellyn
authors.affiliation: Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France. bogdan.kuchta@univ-amu.fr.|Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, 50-370, Wroclaw, Poland. bogdan.kuchta@univ-amu.fr.
authors.forename: Bogdan
authors.identifier: http://orcid.org/0000-0002-8635-4154
authors.initials: B
authors.lastname: Kuchta
keywords: Adsorption; Force field; GCMC; Gibbs ensemble; Lennard-Jones; Metal-organic frameworks