Light gas adsorption of all-silica DDR- and MFI-type zeolite: computational and experimental investigation

被引：21

作者：

Himeno, S. ^{[1
]}

Takenaka, M. ^{[1
]}

Shimura, S. ^{[1
]}

机构：

[1] Nagaoka Univ Technol Civil & Environm Engn, Nagaoka, Nigara, Japan

来源：

MOLECULAR SIMULATION | 2008年 / 34卷 / 10-15期

关键词：

adsorption equilibrium; zeolite; adsorption properties; simulation;

D O I：

10.1080/08927020802411703

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Grand canonical Monte Carlo simulations (GCMC) of adsorption of CO2 and N2 were carried out using the software Materials Studio 4.1 on all-silica DDR- and MFI-type zeolite. The simulated values of sorption capacity, isosteric heat of adsorption and Henry's constant for all-silica DDR- and MFI-type zeolite showed good agreement with experimental data. Accurate pure and binary adsorption data were measured for all-silica DDR-type zeolite crystals. Furthermore, the GCMC simulation was used to assess the adsorption properties and selectivity of CO2/N2 mixture gas as a function of gas phase composition and pressure. Thermodynamic properties and binary mixtures of adsorption showed good agreement with our simulation and experiments.

引用

页码：1329 / 1336

页数：8

共 32 条

[1] Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1:: A comparative study from monte carlo simulation
Babarao, Ravichandar
Hu, Zhongqiao
Jiang, Jianwen
Chempath, Shaji
Sandler, Stanley I.
[J]. LANGMUIR, 2007, 23 (02) : 659 - 666
[2] Baerlocher C., 2002, ATLAS ZEOLITE FRAMEW
[3] Optimal feed ratio of benzene-propylene binary mixtures for alkylation in ZSM-5 by molecular simulation
Chen, Xiaoming
Huang, Shiping
Cao, Dapeng
Wang, Wenchuan
[J]. FLUID PHASE EQUILIBRIA, 2007, 260 (01) : 146 - 152
[4] High pressure adsorption data of methane, nitrogen, carbon dioxide and their binary and ternary mixtures on activated carbon
Dreisbach, F
Staudt, R
Keller, JU
[J]. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 1999, 5 (03): : 215 - 227
[5] Calorimetric heats of adsorption and adsorption isotherms .1. O-2, N-2, Ar, CO2, CH4, C2H6 and SF6 on silicalite
Dunne, JA
Mariwals, R
Rao, M
Sircar, S
Gorte, RJ
Myers, AL
[J]. LANGMUIR, 1996, 12 (24) : 5888 - 5895
[6] STUDIES ON CLATHRASILS .9. CRYSTAL-STRUCTURE OF DECA-DODECASIL 3R, THE MISSING LINK BETWEEN ZEOLITES AND CLATHRASILS
GIES, H
[J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1986, 175 (1-2): : 93 - 104
[7] Atomistic simulations of CO2 and N2 adsorption in silica zeolites:: The impact of pore size and shape
Goj, A
Sholl, DS
Akten, ED
Kohen, D
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (33) : 8367 - 8375
[8] GAS-ADSORPTION ON SILICALITE
GOLDEN, TC
SIRCAR, S
[J]. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 1994, 162 (01) : 182 - 188
[9] Molecular simulation of propane-propylene binary adsorption equilibrium in zeolite 13X
Granato, Miguel A.
Vlugt, Thijs J. H.
Rodrigues, Alirio E.
[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2007, 46 (22) : 7239 - 7245
[10] Synthesis of defect-free FAU-type zeolite membranes and separation for dry and moist CO2/N2 mixtures
Gu, XH
Dong, JH
Nenoff, TM
[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2005, 44 (04) : 937 - 944

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