Full Text:   <2987>

CLC number: O64

On-line Access: 

Received: 2009-01-23

Revision Accepted: 2009-04-27

Crosschecked: 2009-09-10

Cited: 2

Clicked: 5616

Citations:  Bibtex RefMan EndNote GB/T7714

-   Go to

Article info.
1. Reference List
Open peer comments

Journal of Zhejiang University SCIENCE A 2009 Vol.10 No.11 P.1636-1641


Molecular simulations of methane, ethane and propane adsorption on TON

Author(s):  Cheng PENG, Zhi LI, Xiao-min SUN

Affiliation(s):  Department of Chemistry, Tongji University, Shanghai 200092, China; more

Corresponding email(s):   Knight_lizhi@yahoo.com.cn

Key Words:  Monte Carlo simulations, Zeolite, Adsorption

Cheng PENG, Zhi LI, Xiao-min SUN. Molecular simulations of methane, ethane and propane adsorption on TON[J]. Journal of Zhejiang University Science A, 2009, 10(11): 1636-1641.

@article{title="Molecular simulations of methane, ethane and propane adsorption on TON",
author="Cheng PENG, Zhi LI, Xiao-min SUN",
journal="Journal of Zhejiang University Science A",
publisher="Zhejiang University Press & Springer",

%0 Journal Article
%T Molecular simulations of methane, ethane and propane adsorption on TON
%A Cheng PENG
%A Zhi LI
%A Xiao-min SUN
%J Journal of Zhejiang University SCIENCE A
%V 10
%N 11
%P 1636-1641
%@ 1673-565X
%D 2009
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A0920060

T1 - Molecular simulations of methane, ethane and propane adsorption on TON
A1 - Cheng PENG
A1 - Zhi LI
A1 - Xiao-min SUN
J0 - Journal of Zhejiang University Science A
VL - 10
IS - 11
SP - 1636
EP - 1641
%@ 1673-565X
Y1 - 2009
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A0920060

The aim of this study was to understand and characterize the adsorption of small alkanes, namely methane, ethane and propane, in zeolite TON through detailed monte Carlo simulations. The isotherms of pure components were calculated and showed good agreement with experimental data. The adsorption positions, adsorption energy of pure components and isotherms of mixtures were also simulated and the results are discussed.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article


[1] Berge-Lefranc, D., Pizzala, H., Paillaud, J.L., Schaf, O., Vagner, C., Boulet, P., 2008. Adsorption of small uremic toxin molecules on MFI type zeolites from aqueous solution. Adsorption, 14(2-3):377-387.

[2] Eder, F., 1997. On the role of the pore size and tortuosity for sorption of alkanes in molecular sieves. The Journal of Physical Chemistry B, 101(8):1273-1300.

[3] Greathouse, J.A., Cygan, R.T., 2006. Water structure and aqueous uranyl (VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations. Environmental Science and Technology, 40(12):3865-3871.

[4] Hozalski, R.M., Bouwer, E.J., Goel, S., 1999. Removal of natural organic atter (NOM) from drinking water supplies by ozone-biofiltration. Water Science and Technology, 40(9):157-163.

[5] Karasawa, N., Goddard, W.A., 1989. Acceleration of convergence for lattice sums. The Journal of Physical Chemistry, 93(21):7320-7327.

[6] Khelifa, A., Benchehida, L., Derriche, Z., 2004. Adsorption of carbon dioxide by X zeolites exchanged with Ni2+ and Cr3+: isotherms and isosteric heat. Journal of Colloid and Interface Science, 278(1):9-17.

[7] Lin, H.B., Wu, Y.L., Yang, M.D., Chen, Z., Feng, W., 2007. Molecular simulation for the adsorption of propylene epoxidation reactants in TS-1. Acta Petrolei Sinica (Petroleum Processing Section), 23(6):7 (in Chinese).

[8] Lu, L., 2005. Adsorption and Separation of Alkanes in Zeolites by Molecular Simulations. PhD Thesis, Zhejiang University, Hangzhou, China (in Chinese).

[9] Martin, C., Tosi-Pellenq, N., Patarin, J., Coulomb, J.P., 1998. Sorption properties of AlPO4-5 and SAPO-5 zeolite-like materials. Langmuir, 14(7):1774-1778.

[10] Nascimento, M.A.C., 1999. Computer simulations of the adsorption process of light alkanes in high-silica zeolites. Journal of Molecular Structure: THEOCHEM, 464(1-3):239-247.

[11] Ndjaka, J.M.B., Zwanenburg, G., Smit, B., Schenk, M., 2004. Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites. Microporous and Mesoporous Materials, 68(1-3):37-43.

[12] Pieterse, J.A.Z., Veefkind-Reyes, S., Seshan, K., Lercher, J.A., 2000. Sorption and ordering of dibranched alkanes on medium-pore zeolites ferrierite and TON. The Journal of Physical Chemistry B, 104(24):5715-5723.

[13] Savitz, S., Siperstein, F., Gorte, R.J., Myers, A.L., 1998. Calorimetric study of adsorption of alkanes in high-silica zeolites. The Journal of Physical Chemistry B, 102(35):6865-6872.

[14] Smit, B., Krishna, R., 2003. Molecular simulations in zeolitic process design. Chemical Engineering Science, 58(3-6):557-568.

[15] Talbot, J., 1997. Analysis of adsorption selectivity in a one-dimensional model system. AIChE Journal, 43(10):2471-2478.

[16] Talu, O., 1998. Needs, status, techniques and problems with binary gas adsorption experiments. Advances in Colloid and Interface Science, 76-77(2):227-269.

[17] Walton, K.S., Abney, M.B., Douglas, M.L., 2006. CO2 adsorption in Y and X zeolites modified by alkali metal cation exchange. Microporous and Mesoporous Materials, 91(1-3):7.

[18] Webb, E.B., Grest, G.S., Mondello, M., 1999. Intracrystalline diffusion of linear and branched alkanes in the zeolites TON, EUO, and MFI. The Journal of Physical Chemistry B, 103(24):4949-4959.

[19] Yu, Z., Song, N., 2005. Zeolites Processing and Application. Chemical Industry Press, Beijing, China (in Chinese).

[20] Zhang, D., Li, W., Liu, Z., Xu, R., 2007. Molecular simulation of methane adsorption in aluminophosphate molecular sieve AlPO4-11. Journal of Molecular Structure: THEOCHEM, 804(1-3):89-94.

[21] Zhao, Z., 2005. Thoeries of Adsorption. Chemical Industry Press, Beijing, China (in Chinese).

Open peer comments: Debate/Discuss/Question/Opinion


Please provide your name, email address and a comment

Journal of Zhejiang University-SCIENCE, 38 Zheda Road, Hangzhou 310027, China
Tel: +86-571-87952783; E-mail: cjzhang@zju.edu.cn
Copyright © 2000 - 2024 Journal of Zhejiang University-SCIENCE