RT Journal Article
T1 Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic frameworks
A1 Martin Calvo, Ana
A1 García Pérez, Elena
A1 García Sánchez, Almudena
A1 Bueno Perez, Rocio
A1 Hamad, Said
A1 Calero, Sofía
K1 Air humidity
K1 Cu-BTC
K1 Carbon tetrachloride
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.
PB Royal Society of Chemistry
YR 2011
FD 2011
LK https://hdl.handle.net/10433/22873
UL https://hdl.handle.net/10433/22873
LA en
NO Physical Chemistry Chemical Physics, 2011,13, 11165-11174
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 9, 2026