title: Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal-organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements.
abstract: The adsorption of short linear alkanes has been explored in the highly flexible MIL-53(Cr) porous metal-organic framework by means of molecular simulations based on configurational bias grand canonical Monte Carlo. The unusual shape of the adsorption isotherms with the existence of steps has been successfully modelled by creating a (narrow pore, large pore) phase mixture domain, the composition of which varies with pressure. A further step consisted of combining our computational approach with several experimental tools including microcalorimetry, gravimetry and in situ X-ray diffraction, to fully characterize the adsorption behaviour of the isostructural MIL-47(V) rigid MOF, i.e. the preferential arrangement of each type of alkane inside the pores and the resulting interaction energy. Finally, relationships are established between the adsorption enthalpies and both alkyl chain length and polarisability of the alkanes that can be further utilised to predict the energetics of the adsorption process for longer alkane chains.
authors.affiliation: Institut Charles Gerhardt Montpellier, UMR CNRS 5253, UM2, ENSCM, Place E. Bataillon, 34095 Montpellier cedex 05, France.
authors.forename: N
authors.initials: N
authors.lastname: Rosenbach
authors.forename: A
authors.initials: A
authors.lastname: Ghoufi
authors.forename: I
authors.initials: I
authors.lastname: Déroche
authors.forename: P L
authors.initials: PL
authors.lastname: Llewellyn
authors.forename: T
authors.initials: T
authors.lastname: Devic
authors.forename: S
authors.initials: S
authors.lastname: Bourrelly
authors.forename: C
authors.initials: C
authors.lastname: Serre
authors.forename: G
authors.initials: G
authors.lastname: Férey
authors.forename: G
authors.initials: G
authors.lastname: Maurin