title: Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic framework.
abstract: We have used interatomic potential-based simulations to study the removal of carbon tetrachloride from air at 298 K, using Cu-BTC metal organic framework. We have developed new sets of Lennard-Jones parameters that accurately describe the vapour-liquid equilibrium curves of carbon tetrachloride and the main components from air (oxygen, nitrogen, and argon). Using these parameters we performed Monte Carlo simulations for the following systems: (a) single component adsorption of carbon tetrachloride, oxygen, nitrogen, and argon molecules, (b) binary Ar/CCl(4), O(2)/CCl(4), and N(2)/CCl(4) mixtures with bulk gas compositions 99 : 1 and 99.9 : 0.1, (c) ternary O(2)/N(2)/Ar mixtures with both, equimolar and 21 : 78 : 1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl(4) pollutant, 20.979% O(2), 77.922% N(2), and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl(4) pollutant in air with relative humidity ranging from 0 to 100%. The carbon tetrachloride adsorption selectivity and the self-diffusivity and preferential sitting of the different molecules in the structure are studied for all the systems.
authors.affiliation: Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Seville, Spain.
authors.forename: Ana
authors.initials: A
authors.lastname: Martín-Calvo
authors.forename: Elena
authors.initials: E
authors.lastname: García-Pérez
authors.forename: Almudena
authors.initials: A
authors.lastname: García-Sánchez
authors.forename: Rocío
authors.initials: R
authors.lastname: Bueno-Pérez
authors.forename: Said
authors.initials: S
authors.lastname: Hamad
authors.forename: Sofia
authors.initials: S
authors.lastname: Calero