We
use molecular simulation to study the selective adsorption of BTEX
mixtures (benzene, toluene, ethylbenzene, xylenes) in metal–organic
frameworks. The adsorption of these compounds is a basic step in reutilizing
petrochemical industry derivatives. BTEX mixture components are precursors
to polymers such as poly(ethylene terephthalate). It is also important
to store these molecules due to their high toxicity to humans. We
study the storage, adsorption selectivity, distribution, and overall
behavior of the adsorbed molecules inside the structures. We use MOF-1,
MIL-47, and IRMOF-1 to test the effect of the size of the cavities
and the topology of the structure in the adsorption of the components
of the mixture. We found that these structures are useful to separate
ethylbenzene and o-xylene from the BTEX mixtures.