Journal of Zhejiang University-SCIENCE A

, Volume 10, Issue 11, pp 1636–1641 | Cite as

Molecular simulations of methane, ethane and propane adsorption on TON



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.

Key words

Monte Carlo simulations Zeolite Adsorption 

CLC number



Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  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. [doi:10.1007/s10450-007-9093-6]CrossRefGoogle Scholar
  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. [doi:10.1021/jp961816i]CrossRefGoogle Scholar
  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. [doi:10.1021/es052522q]CrossRefGoogle Scholar
  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. [doi:10.1016/S0273-1223(99)00652-6]CrossRefGoogle Scholar
  5. Karasawa, N., Goddard, W.A., 1989. Acceleration of convergence for lattice sums. The Journal of Physical Chemistry, 93(21):7320–7327. [doi:10.1021/j100358a012]CrossRefGoogle Scholar
  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. [doi:10.1016/j.jcis.2004.05.033]CrossRefGoogle Scholar
  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).Google Scholar
  8. Lu, L., 2005. Adsorption and Separation of Alkanes in Zeolites by Molecular Simulations. PhD Thesis, Zhejiang University, Hangzhou, China (in Chinese).Google Scholar
  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. [doi:10.1021/la960755c]Google Scholar
  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. [doi:10.1016/S0166-1280(98)00555-7]CrossRefGoogle Scholar
  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. [doi:10.1016/j.micromeso.2003.12.017]CrossRefGoogle Scholar
  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. [doi:10.1021/jp993965h]CrossRefGoogle Scholar
  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. [doi:10.1021/jp981836f]CrossRefGoogle Scholar
  14. Smit, B., Krishna, R., 2003. Molecular simulations in zeolitic process design. Chemical Engineering Science, 58(3–6):557–568. [doi:10.1016/S0009-2509(02)00580-8]CrossRefGoogle Scholar
  15. Talbot, J., 1997. Analysis of adsorption selectivity in a one-dimensional model system. AIChE Journal, 43(10):2471–2478. [doi:10.1002/aic.690431010]CrossRefGoogle Scholar
  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. [doi:10.1016/S0001-8686(98)00048-7]MathSciNetCrossRefGoogle Scholar
  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. [doi:10.1016/j-jcis2004.05.033]Google Scholar
  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. [doi:10.1021/jp9845266]CrossRefGoogle Scholar
  19. Yu, Z., Song, N., 2005. Zeolites Processing and Application. Chemical Industry Press, Beijing, China (in Chinese).Google Scholar
  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. [doi:10.1016/j.theochem.2006.09.032]CrossRefGoogle Scholar
  21. Zhao, Z., 2005. Thoeries of Adsorption. Chemical Industry Press, Beijing, China (in Chinese).Google Scholar

Copyright information

© Zhejiang University and Springer Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.Department of ChemistryTongji UniversityShanghaiChina
  2. 2.College of Water ConservancyChangsha Science and Technology UniversityChangshaChina
  3. 3.The Environment Research Institute of Shandong UniversityJinanChina

Personalised recommendations