Abstract
The adsorption of traces of five volatile organic compounds (VOCs) comprising butanal, 2-ethyl-2-hexenal, 2,6-dimethylcyclohexanone, 2,4,6-trimethylanisole, and 2,4,6-trimethylphenol from liquid toluene was investigated. Twenty-one commercial adsorbents of different classes were tested in batch adsorption experiments using the six-component mixture. The Na form of FAU zeolite (NaY) performed by far the best for the overall removal of these compounds from toluene, although removal of all six compounds to very low concentrations (<50 ppm) might not be feasible (in a single step). To further investigate the adsorption behavior of this zeolite, the ideal adsorbed solution theory (IAST) combined with Monte Carlo (MC) simulations was used. A force field was developed for these compounds that allows the computation of pure-component adsorption isotherms in zeolites using MC simulations. The pure-component isotherms are used as input in an IAST model to predict multicomponent adsorption behavior in zeolites. Simulations of binary and six-component mixture are compared to experimentally obtained adsorption isotherms. We show that (1) NaY zeolite performs best for the overall adsorption of the selected compounds from liquid toluene and (2) a combined molecular simulation–IAST approach can be used for this system to predict the adsorption behavior in NaY reasonably well.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
