Capillary condensation and adsorption of binary mixtures

Abstract

The adsorption of equimolar binary mixtures of hydrogen-carbon dioxide, hydrogen-methane and methane-carbon dioxide in porous material models is determined by Grand Canonical Monte Carlo simulations. The material models have an adsorbent surface similar to that of nanofibers with a herringbone structure. Our main result, which is relevant for hydrogen purification and carbon dioxide capture, is that the adsorption selectivities calculated for the mixtures can differ significantly from those deduced from simulations of the adsorption of pure gases, in particular when one of the adsorbed gases presents a capillary condensation induced by confinement within the pore network. A comparison of our data is also made with theoretical models used in the literature for predicting the properties of the mixture adsorption.

Modelling of Single-Gas Adsorption Isotherms

“…The prediction of any multi-component equilibrium based on the information derived from the analysis of the single-component adsorption data is an important issue [4][5][6]. Many theories and models have been developed to interpret the pure-gas adsorption equilibria.…”

Charged soc metal‐organic framework for high‐efficacy H2 adsorption and syngas purification: Atomistic simulation study

“…The selectivity decreases monotonically as the pore size increases and reaches up to 90 at room temperature 14. Adsorption of equimolar binary mixture of H 2 with CO 2 or CH 4 was simulated in a nanofiber with herringbone structure 15. In dehydrated zeolite Na‐4A, the simulated adsorption selectivity of CO 2 /H 2 and CO 2 /N 2 mixtures decreases slightly with increasing pressure at room temperature 16.…”

Pore geometry and isosteric heat: an analysis of carbon dioxide adsorption on activated carbon

“…The GCMC simulations are realized following the procedure described in the litterature [23][24][25]. The GCMC code developed by us and used in previous works, for instance [26], implement the Metropolis algorithm adapted to the configuration sampling of a GC ensemble in a standard way. Specifically, an initial configuration of adsorbed molecules in the volume filled with the adsorbent is generated.…”