TY - JOUR
T1 - Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic framework
AU - Martín-Calvo, Ana
AU - García-Pérez, Elena
AU - García-Sánchez, Almudena
AU - Bueno-Pérez, Rocío
AU - Hamad, Said
AU - Calero, Sofia
PY - 2011/6/21
Y1 - 2011/6/21
N2 - 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/CCl4, O2/CCl4, and N2/CCl4 mixtures with bulk gas compositions 99:1 and 99.9:0.1, (c) ternary O2/N2/Ar mixtures with both, equimolar and 21:78:1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl4 pollutant, 20.979% O2, 77.922% N2, and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl4 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.
AB - 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/CCl4, O2/CCl4, and N2/CCl4 mixtures with bulk gas compositions 99:1 and 99.9:0.1, (c) ternary O2/N2/Ar mixtures with both, equimolar and 21:78:1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl4 pollutant, 20.979% O2, 77.922% N2, and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl4 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.
UR - http://www.scopus.com/inward/record.url?scp=79958062550&partnerID=8YFLogxK
U2 - 10.1039/c1cp20168a
DO - 10.1039/c1cp20168a
M3 - Article
AN - SCOPUS:79958062550
SN - 1463-9076
VL - 13
SP - 11165
EP - 11174
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 23
ER -