Screening of zeolite adsorbents for separation of hexane isomers: A molecular simulation study

被引：45

作者：

Krishna, R. ^{[1
]}

van Baten, J. M. ^{[1
]}

机构：

[1] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands

来源：

SEPARATION AND PURIFICATION TECHNOLOGY | 2007年 / 55卷 / 02期

关键词：

zeolites; monte carlo simulations; separation of hexane isomers; configurational entropy; separation selectivity; entropy effects;

D O I：

10.1016/j.seppur.2006.12.011

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Recent developments in Monte Carlo (MC) simulation techniques have enabled the accurate calculation of sorption isotherms of a variety of molecules in zeolites. Using the example of separation of isomers of hexane we demonstrate the power of MC simulations for screening of zeolite adsorbents for maximum separation selectivity. The simulations underline the exploitation of entropy effects during mixture sorption (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：246 / 255

页数：10

共 28 条

[1] Baerlocher C., 2002, ATLAS ZEOLITE FRAMEW
[2] A moving bed reactor concept for alkane isomerization
Baur, R
Krishna, R
[J]. CHEMICAL ENGINEERING JOURNAL, 2005, 109 (1-3) : 107 - 113
[3] Understanding the role of sodium during adsorption: A force field for alkanes in sodium-exchanged faujasites
Calero, S
Dubbeldam, D
Krishna, R
Smit, B
Vlugt, TJH
Denayer, JFM
Martens, JA
Maesen, TLM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (36) : 11377 - 11386
[4] Configurational entropy effects during sorption of hexane isomers in silicalite
Calero, S
Smit, B
Krishna, R
[J]. JOURNAL OF CATALYSIS, 2001, 202 (02) : 395 - 401
[5] CARR RW, 2001, REACTIVE SEPARATION, P115
[6] Dandekar H., 1998, United States Patent No, Patent No. 5763730
[7] DANDEKAR HW, Patent No. 6069289
[8] United atom force field for alkanes in nanoporous materials
Dubbeldam, D
Calero, S
Vlugt, TJH
Krishna, R
Maesen, TLM
Smit, B
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (33) : 12301 - 12313
[9] Frenkel D., 2000, Computational Science Series
[10] Adsorption of guest molecules in zeolitic materials: Computational aspects
Fuchs, AH
Cheetham, AK
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (31) : 7375 - 7383

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