Monte Carlo Simulations of Adsorption of Thiophene/Benzene in NaX and NaY Zeolites from Model Fuel

Xu, Yueyang; Zhong, Zhaoping; Lu, Sheng-Jie; Zeng, Yongping

doi:10.1021/acs.iecr.0c02708

Cited by 4 publications

(2 citation statements)

References 50 publications

(80 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For example, the mechanism of adsorption of benzene and thiophene at high loading increases the competitive adsorption between them. 11,13 So far, most of the theoretical research concerning the zeolitebased alkylation process has been devoted to investigating the reaction mechanisms 8,9,14 and adsorption isothermals 1 on different zeolites. The adsorption of benzene and propylene in a purely siliceous MWW structure was investigated by the GCMC method and concluded that the migration of benzene molecules mainly happens in the same supercage.…”

Section: ■ Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Adsorption Mechanism of Benzene Alkylation System Catalyzed by an Acid Catalyst: Effect of Pressure

et al. 2022

View full text Add to dashboard Cite

Alkylbenzene is an important chemical intermediate, and its industrial production is mainly through the alkylation reaction of benzene and olefin under the action of an acid catalyst. In this article, the adsorption mechanism of benzene/propylene binary in HY zeolite was first revealed by Monte Carlo molecular simulation. It was found that the adsorption mechanism of benzene and propylene changes at the adsorbate loading of 36 molecules/UC, and benzene plays a dominant role. Below this loading, the adsorption sites of benzene and propylene mainly occupy the "ideal" adsorption sites, and benzene has a "first-hand advantage" toward those sites. Above 36 molecules/UC, benzene and propylene coform "molecular clusters" in the supercage of HY, resulting in the enhanced localization of adsorbates, suggesting that at low and intermediate adsorbate loadings the adsorption property is expected to effectively improve by introducing more superior adsorption sites. However, above 36 molecules/UC, the interaction between adsorbents in the clusters becomes dominant. At this point, it is critical to change the cage-like structure of the micropore and introduce more mesopore to facilitate the disintegration of adsorbates clusters and reduce the steric resistance so that the advantage of adsorption sites can be brought into play. These results lay the foundation for optimizing the operating conditions of alkylation reactions and can be further used to explain the effect of loading on similar adsorption separation or catalytic systems, such as catalytic cracking.

show abstract

Section: ■ Introductionmentioning

confidence: 99%

“…Further studies show that the transition of the adsorption mechanism has an important effect on the adsorption behavior of other coexisting molecules. For example, the mechanism of adsorption of benzene and thiophene at high loading increases the competitive adsorption between them. , …”

Section: Introductionmentioning

confidence: 99%