Incorporating the loading dependence of the maxwell-stefan diffusivity in the modeling of CH4 and CO2 permeation across zeolite membranes

Industrial and Engineering Chemistry Research

Volumn 46, Issue 10, 2007, Pages 2974-2986

  Krishna, R ^a   Van Baten, J M ^a   Garcia Perez E ^b   Calero, S ^b  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

^b UNIVERSIDAD PABLO DE OLAVIDE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DIFFUSION; GAS PERMEABILITY; MATHEMATICAL MODELS; METHANE; MOLECULAR DYNAMICS;

MAXWELL-STEFAN DIFFUSIVITY; ZEOLITE MEMBRANES;

ZEOLITES;

ADSORPTION; DIFFUSION; GAS PERMEABILITY; MATHEMATICAL MODELS; METHANE; MOLECULAR DYNAMICS; ZEOLITES;

EID: 34249073683     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie060693d     Document Type: Article

References (28)

1. McLeary, E. E.; Jansen, J. C.: Kapteijn, F. Gas separation characteristics of DDR type zeolite membrane. Microporous Mesoporous Mater. 2006, 90, 198-220.
2. Tomita, T.; Nakayama, K.; Sakai, H. Gas separation characteristics of DDR type zeolite membrane. Microporous Mesoporous Mater, 2004, 68, 71-75.
3. 4 separation using SAPO-34 membranes. Ind. Eng. Chem. Res. 2005, 44, 3220-3228.
4. 2 through a Silicalite-1 Membrane. Ind. Eng. Chem. Res. 2006, 45, 767-776.
5. Skoulidas, A. I.; Shell, D. S. Molecular Dynamics Simulations of Self, Corrected, and Transport Diffusivities of Light Gases in Four Silica Zeolites to Assess Influences of Pore Shape and Connectivity. J. Phys. Chem. A 2003, 107, 10132-10141.
6. Chempath, S.; Krishna, R.; Snurr, R. Q. Nonequilibrium MD simulations of diffusion of binary mixtures containing short n-alkanes in faujasite. J. Phys. Chem. B 2004, 108, 13481-13491.
7. Krishna, R.; van Baten, J. M. Diffusion of alkane mixtures in zeolites. Validating the Maxwell - Stefan formulation using MD simulations. J. Phys. Chem. B 2005, 109, 6386-6396.
8. Chong, S. S.; Jobic, H.; Plazanet, M.; Sholl, D. S. Concentration Dependence of Transport Diffusion of Ethane in Silicalite: A Comparison between Neutron Scattering Experiments and Atomically-Detailed Simulations. Chem. Phys. Lett. 2005, 408, 157-161.
9. Krishna, R.; van Baten, J. M. Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite. Chem. Phys. Lett. 2005, 407, 159-165.
10. van Baten, J. M.; Krishna, R. Entropy effects in adsorption and diffusion of alkane isomers in mordenite: An investigation using CBMC and MD simulations. Microporous Mesoporous Mater. 2005, 84, 179-191.
11. Beerdsen, E.; Dubbeldam, D.; Smit, B. Molecular Understanding of Diffusion in Confinment. Phys. Rev. Lett. 2005, 95, 164505.
12. Beerdsen, E.; Dubbeldam, D.; Smit, B. Understanding Diffusion in Nanoporous Materials. Phys. Rev. Lett. 2006, 96, 044501.
13. Krishna, R.; van Baten, J. M. Linking the loading dependence of the Maxwell - Stefan diffusivity of linear alkanes in zeolites with the thermodynamic correction factor. Chem. Phys. Lett. 2006, 420, 545-549.
14. Krishna, R.; van Baten, J. M. Influence of isotherm inflection on the loading dependence of the diffusivities of n-hexane and n-heptane in MFI zeolite. Quasi-Elastic Neutron Scattering experiments supplemented by molecular simulations. J. Phys. Chem. B 2006, 110, 2195-2201.
15. 2 in silicalite: Coherent quasielastic neutron scattering measurements and molecular dynamics simulations. J. Phys. Chem. B 2004, 108, 12748-12756.
16. Krishna, R.; Wesselingh, J. A. The Maxwell - Stefan approach to mass transfer. Chem. Eng. Sci. 1997, 52, 861-911.
17. Kapteijn, F.; Moulijn, J. A.; Krishna, R. The generalized Maxwell-Stefan model for diffusion in zeolites: Sorbate molecules with different saturation loadings. Chem. Eng. Sci. 2000, 55, 2923-2930.
18. Krishna, R.; Baur, R. Modelling issues in zeolite based separation processes. Sep. Purif. Technol. 2003, 33, 213-254.
19. Reed, D. A.; Ehrlich, G. Surface diffusion, atomic jump rates and thermodynamics. Surf. Sci. 1981, 102, 588-609.
20. Golden, T. C.; Sircar, S. Gas-Adsorption on Silicalite. J. Colloid Interface Sci. 1994, 162, 182-188.
21. 4 separation. J. Membr. Sci. 2004, 241, 121-135.
22. Krishna, R.; Paschek, D.; Baur, R. Modelling the occupancy dependence of diffusivities in zeolites. Microporous Mesoporous Mater. 2004, 76, 233-246.
23. Krishna, R.; van Baten, J. M. Kinetic Monte Carlo simulations of the loading dependence of diffusion in zeolites. Chem. Eng. Technol. 2005, 28, 160-167.
24. Myers, A. L.; Prausnitz, J. M. Thermodynamics of mixed gas adsorption. AIChE J. 1965, 11, 121-130.
25. Krishna, R.; Smit, B.; Calero, S. Entropy effects during sorption of alkanes in zeolites. Chem. Soc. Rev. 2002, 31, 185-194.
26. 4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell - Stefan formulation. Langmuir 2003, 19, 7977-7988.
27. Krishna, R.; van Baten, J. M. Describing binary mixture diffusion in carbon nanotubes with the Maxwell - Stefan equations. An investigation using molecular dynamics simulations. Ind. Eng. Chem. Res. 2006, 45, 2084-2093.
28. Habgood, H. W. The kinetics of molecular sieve action. Sorption of nitrogen - methane mixtures by Linde molecular sieve 4A. Can. J. Chem. 1958, 36, 1384-1397.