Adsorption of thiophene and the mixture of thiophene and iso-octane on MCM-22 zeolite by Monte Carlo simulation

Guo Zhang; Fu Quan Bai; Xin Zhou; Tao Liu; Qing Jiang Pan; Hong Gang Fu; Hong Xing Zhang

doi:10.3866/pku.whxb20090204

Adsorption of thiophene and the mixture of thiophene and iso-octane on MCM-22 zeolite by Monte Carlo simulation

Guo Zhang
, Fu Quan Bai
, Xin Zhou
, Tao Liu
, Qing Jiang Pan
, Hong Gang Fu
, Hong Xing Zhang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

A grand canonical ensemble Monte Carlo simulation was performed to investigate the adsorption and distribution of thiophene, as well as the mixture of thiophene and iso-octane on MCM-22 zeolite. The adsorption isotherms and the isosteric heat of thiophene on MCM-22 zeolite were obtained at different temperatures (298, 363 and 393 K). The simulated results showed that the adsorptive capacity of pure thiophene on MCM-22 could be affected by temperature and pressure. The isosteric heats were similar at different temperatures. For the mixture of thiophene and iso-octane, competitive adsorption of thiophene and iso-octane occurred on MCM-22 zeolite at 298 K. Thiophene can distribute throughout two independent channels of MCM-22 but iso-octane mainly adsorbs within the supercage of MCM-22. Thus, thiophene and iso-octane can be separated effectively by MCM-22 zeolite.

Original language	English
Pages (from-to)	218-222
Number of pages	5
Journal	Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
Volume	25
Issue number	2
DOIs	https://doi.org/10.3866/pku.whxb20090204
State	Published - Feb 2009
Externally published	Yes

Keywords

Grand canonical ensemble Monte Carlo
Iso-octane
MCM-22 zeolite
Thiophene

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10.3866/pku.whxb20090204

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title = "Adsorption of thiophene and the mixture of thiophene and iso-octane on MCM-22 zeolite by Monte Carlo simulation",

abstract = "A grand canonical ensemble Monte Carlo simulation was performed to investigate the adsorption and distribution of thiophene, as well as the mixture of thiophene and iso-octane on MCM-22 zeolite. The adsorption isotherms and the isosteric heat of thiophene on MCM-22 zeolite were obtained at different temperatures (298, 363 and 393 K). The simulated results showed that the adsorptive capacity of pure thiophene on MCM-22 could be affected by temperature and pressure. The isosteric heats were similar at different temperatures. For the mixture of thiophene and iso-octane, competitive adsorption of thiophene and iso-octane occurred on MCM-22 zeolite at 298 K. Thiophene can distribute throughout two independent channels of MCM-22 but iso-octane mainly adsorbs within the supercage of MCM-22. Thus, thiophene and iso-octane can be separated effectively by MCM-22 zeolite.",

keywords = "Grand canonical ensemble Monte Carlo, Iso-octane, MCM-22 zeolite, Thiophene",

author = "Guo Zhang and Bai, \{Fu Quan\} and Xin Zhou and Tao Liu and Pan, \{Qing Jiang\} and Fu, \{Hong Gang\} and Zhang, \{Hong Xing\}",

year = "2009",

month = feb,

doi = "10.3866/pku.whxb20090204",

language = "英语",

volume = "25",

pages = "218--222",

journal = "Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica",

issn = "1000-6818",

publisher = "Elsevier B.V.",

number = "2",

}

TY - JOUR

T1 - Adsorption of thiophene and the mixture of thiophene and iso-octane on MCM-22 zeolite by Monte Carlo simulation

AU - Zhang, Guo

AU - Bai, Fu Quan

AU - Zhou, Xin

AU - Liu, Tao

AU - Pan, Qing Jiang

AU - Fu, Hong Gang

AU - Zhang, Hong Xing

PY - 2009/2

Y1 - 2009/2

N2 - A grand canonical ensemble Monte Carlo simulation was performed to investigate the adsorption and distribution of thiophene, as well as the mixture of thiophene and iso-octane on MCM-22 zeolite. The adsorption isotherms and the isosteric heat of thiophene on MCM-22 zeolite were obtained at different temperatures (298, 363 and 393 K). The simulated results showed that the adsorptive capacity of pure thiophene on MCM-22 could be affected by temperature and pressure. The isosteric heats were similar at different temperatures. For the mixture of thiophene and iso-octane, competitive adsorption of thiophene and iso-octane occurred on MCM-22 zeolite at 298 K. Thiophene can distribute throughout two independent channels of MCM-22 but iso-octane mainly adsorbs within the supercage of MCM-22. Thus, thiophene and iso-octane can be separated effectively by MCM-22 zeolite.

AB - A grand canonical ensemble Monte Carlo simulation was performed to investigate the adsorption and distribution of thiophene, as well as the mixture of thiophene and iso-octane on MCM-22 zeolite. The adsorption isotherms and the isosteric heat of thiophene on MCM-22 zeolite were obtained at different temperatures (298, 363 and 393 K). The simulated results showed that the adsorptive capacity of pure thiophene on MCM-22 could be affected by temperature and pressure. The isosteric heats were similar at different temperatures. For the mixture of thiophene and iso-octane, competitive adsorption of thiophene and iso-octane occurred on MCM-22 zeolite at 298 K. Thiophene can distribute throughout two independent channels of MCM-22 but iso-octane mainly adsorbs within the supercage of MCM-22. Thus, thiophene and iso-octane can be separated effectively by MCM-22 zeolite.

KW - Grand canonical ensemble Monte Carlo

KW - Iso-octane

KW - MCM-22 zeolite

KW - Thiophene

UR - https://www.scopus.com/pages/publications/60849104400

U2 - 10.3866/pku.whxb20090204

DO - 10.3866/pku.whxb20090204

M3 - 文章

AN - SCOPUS:60849104400

SN - 1000-6818

VL - 25

SP - 218

EP - 222

JO - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

JF - Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

IS - 2

ER -

Adsorption of thiophene and the mixture of thiophene and iso-octane on MCM-22 zeolite by Monte Carlo simulation

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Keywords

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