Simulation of dynamic behaviors of benzene and toluene inside the pores of ZSM-5 zeolite

Inui, Tomoyuki; Nakazaki, Yoshiaki

doi:10.1016/s0144-2449(05)80113-7

Cited by 27 publications

(8 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The sorbate molecules must be firstly adsorbed in the most energetically preferred adsorption sites. Computer simulation calculations and XRD techniques have shown that the intersections, of which there are four per unit cell in silicalite-1, are the most preferred sorption sites for these cyclic hydrocarbon molecules and the equivalent aromatics [12,14,[16][17][18]. This finding is consistent with the fact that inflections are always found in the isotherms shown in Fig.…”

Section: Sorption Isothermssupporting

confidence: 80%

“…the elliptical sinusoidal channel segments, the near-circular straight channel segments, and the intersections between these two types of channels [13]. Heterogeneity in the potential energies of these sorption sites has been reported for various sorbates by many researchers [7,9,[11][12][13][14][15][16][17]. Because of the heterogeneity in the potential energies, energetically favored sorption sites are created in silicalite-1 when sorbing process occurs.…”

Section: Sorption Isothermsmentioning

confidence: 99%

See 1 more Smart Citation

Sorption of hydrocarbons in silicalite-1 studied by intelligent gravimetry

Ban

Gui

Duan

et al. 2005

Fluid Phase Equilibria

View full text Add to dashboard Cite

Section: Sorption Isothermssupporting

confidence: 80%

Section: Sorption Isothermsmentioning

confidence: 99%

Sorption of hydrocarbons in silicalite-1 studied by intelligent gravimetry

Ban

Gui

Duan

et al. 2005

Fluid Phase Equilibria

View full text Add to dashboard Cite

“…In order to interpret this anomalous adsorption behaviour, studies on the spatial distribution of benzene molecules within the silicalite-1 framework have been carried out using different methods (Snurr et al, 1993;Nakazaki et al, 1992;Mentzen and Lefebvre, 1997;Sacerdote et al, 1990;Bulow et al, 1989;Zibrowius et al, 1985;Xiao and Wei, 1992;Mentzen, 1987;Floquet et al, 2003;Goyal et al, 2000;Vigne-Maeder and Jobic, 1990;Inui and Nakazaki, 1991;Talu, 1991;Raksakoon and Limtrakul, 2003;Lafebvre and Mentzen, 1994). It has been generally accepted that at loadings ≤4 m.(u.c.)…”

Section: Introductionmentioning

confidence: 99%

Benzene Adsorption in Microporous Materials

et al. 2005

View full text Add to dashboard Cite

The adsorption behaviour of benzene in silicalite-1, AlPO 4 -5 and EU-1 has been investigated using gravimetric techniques and molecular simulation methods. For the one-dimensional, 12-membered ring (MR) channels of AlPO 4 -5 and the unidirectional, 10-MR channels with 12-MR side pockets of EU-1, the isotherms of benzene show simple type I behaviour. For the three dimensional 10-MR channels of silicalite-1, an anomalous behaviour of the benzene molecules sorbed has been observed. Two steps at loadings of ca. 4 and 6 molecules per unit cell [m.(u.c.) −1 ], respectively, and an hysteresis loop between loadings from 6 to 8 m.(u.c.) −1 can be found in the isotherms of this system. These stepped isotherms can be classified as showing type VI isotherm behaviour but in this system the reasons behind the steps are of a new and novel nature. These abnormal adsorption properties have been ascribed to the subtle interplay of increased sorbate-sorbate interactions and decreases in the entropy of sorption due to the energetically heterogeneous surfaces which are present in silicalite-1. The composition and structure of the silicalite-1 samples also play an important role on the adsorption properties of this system.

show abstract

“…The protolytic cracking of ethene in the HZSM-5 zeolite has been studied to estimate its activation barrier [8]. Additionally, molecular simulations have been performed to elucidate the adsorption and diffusion properties of aromatics inside the HZSM-5 zeolite [12,13].…”

Section: Introductionmentioning

confidence: 99%