Molecular modeling of H2 purification on Na-LSX zeolite and experimental validation

AIChE Journal

Volumn 51, Issue 1, 2005, Pages 142-148

  Weinberger, B ^a   Lamari, F Darkrim ^a   Kayiran, S Beyaz ^a   Gicquel, A ^a   Levesque, D ^b  

^a UNIVERSITÉ PARIS 13   (France)

^b UNIVERSITÉ PARIS SUD   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHARACTERIZATION; COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NITROGEN; NUCLEAR MAGNETIC RESONANCE; PURIFICATION; SCANNING ELECTRON MICROSCOPY; X RAY DIFFRACTION ANALYSIS; ZEOLITES;

GAS MOLECULES; GAS-ZEOLITE INTERACTIONS; HELIUM DENSITY DISPLACEMENT; MOLECULAR MODELING;

HYDROGEN;

HYDROGEN; NITROGEN; ZEOLITE;

ZEOLITE;

ADSORPTION; ANALYTIC METHOD; CHEMICAL STRUCTURE; DESICCATION; EXPERIMENT; GAS; GRAVIMETRY; HELIUM DENSITY DISPLACEMENT; MOLECULAR INTERACTION; MOLECULAR MODEL; MONTE CARLO METHOD; NUCLEAR MAGNETIC RESONANCE; PRESSURE; PURIFICATION; REVIEW; SCANNING ELECTRON MICROSCOPY; TEMPERATURE; VALIDATION PROCESS; VOLUMETRY; X RAY DIFFRACTION;

EID: 12244257528     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.10306     Document Type: Review

References (54)

1. Anderson, C.-R., D. F. Cocker, J. Eckert, and A. L. R. Bug "Computational Study of Molecular Hydrogen in Zeolite Na-A. I. Potential Energy Surfaces and Thermodynamic Separation Factors for Ortho and Para Hydrogen," J. Chem. Phys., 111, 7599 (1999).
2. Andrew L. D., "Hydrogen Generation from Natural Gas for the Fuel Cell Systems of Tomorrow," J. Power Sources, 61, 113 (1996).
3. Angus, S., and K. M. de Reuck, IUPAC Helium International Tables of Fluid State-4, Pergamon Press, London (1977).
4. Arbuznikov, A., V. Vasilyev, and A. Goursot, "Relationships Between the Structure of a Zeolite and its Adsorption Properties," Surface Sci., 397, 395 (1998).
5. Banerjee A., K. D. Sen., J. Garza, and R. Vargas, "Mean Excitation Energy, Static Polarizability, and Hyperpolarizability of the Spherically Confined Hydrogen Atom," J. Chem. Phys., 116, 4054 (2002).
6. Baschuk J. J., and X. Li., "Carbon Monoxide Poisoning of Proton Exchange Membrane Fuel Cells," Int. J. Energy Res., 25, 695 (2001).
7. Berlier K. J. Bougard, and M-G. Olivier, "Automatic Measurement of Isotherms of Adsorption on Micro Porous Media in Large Ranges of Pressure and Temperature," Meas. Sci. Technol., 6, 107 (1995).
8. Breck D. W., Zeolite Molecular Sieves, Krieger Publishing Co., Malbar, FL (1974).
9. Darkrim F., P. Malbrunot., A. Aoufi., and D. Levesque, "Hydrogen Adsorption in the NaA Zeolite: A Comparison Between Numerical Simulations and Experiments," J. Chem. Phys., 112, 5991 (2000).
10. De Leeuw S. W., J. W. Perram., and E. R. Smith, "Simulation of Electrostade Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants," Proc. R., Soc. London, 373, 26 (1980).
11. De Weireld G., M. Frère, and R. Jadot, "Automated Determination of High-Temperature und High-Pressure Gas Adsorption Isotherms using a Magnetic Suspense Balance," Meas. Sci. Technol., 10, 117 (1999).
12. Dollimore D., G. R. Rickett Robinson, "The Design and Operation of a Simple Volumetric Adsorption Apparatus," J. Phys. E, 6, 94 (1973).
13. Dreisbach, F., H. W. Lösch., P. Harting, "Highest Pressure Adsorption Equilibria Data: Measurement with Magnetic Suspension Balance and Analysis with a New Adsorbent/Adsorbate Volume," Adsorption, 8, 95 (2002).
14. + cation Concentrations in X and Y Zeolites on Isotherms and Heat of Adsorption of Propane and Water," J. Chem. Soc. Farady Trans. 1, 75, 2662 (1979).
15. Frenkel, D., and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Computational Science Series, Academic Press, New York (1996).
16. Gas Encyclopedia, L'Air Liquide Division Scientifique, Elsevier (1976).
17. 6A, NaX, and Decationated Mordenite," Langmuir, 12, 371 (1996).
18. Han J., Kim I.-S., Choi Keun-Seob, "High Purity Hydrogen Generator for on-site Hydrogen Production," I. J. Hydrogen Energy, 27, 1043(2002).
19. Hansen, J. P., and I. R. McDonald, Theory of Simple Liquids, Academic Press, New York (1986).
20. Henry M., "Partial Charge Distributions in Crystalline Materials through Electronegativity Equalization," Mater. Sci. Forum, 152, 355 (1994).
21. Hirschfelder, J. O., C. F. Curtiss, and B. R. Bird, Molecular Theory of Gases and Liquids, Wiley, New York (1954).
22. Hutson, N.D., Zajic S. C., and Yang R. T., "Influence of Residual Water on the Adsorption of Atmospheric Gases in Li-X zeolite: Experiment and Simulation," Ind. Eng. Chem. Res., 39, 1775 (2000).
23. Johnson, J. K., J. A. Zollweg, and K. E. Gubbins. "The Lennard-Jones Equation of State Revisited," Mol. Phys., 78, 591 (1993).
24. Kayiran, S., F. Lamari Darkrim, and A. Gicquel, "Synthesis and Ionic Exchanges of Zeolites for Gas Adsorption," Surface and Interface Analysis, 34, 100 (2002).
25. Kazansky, V. B., V. Yu. Borovkov, A. Serich., and H. G. Karge, "Low Temperature Hydrogen Adsorption on Sodium Forms of Faujasites: Barometric Measurements and Drift Spectra," Microporous and Mesoporous Mat., 22, 251 (1998).
26. Klinowski, "Nuclear Magnetic Resonance Studies of Zeolites," Progress in NMR Spectroscopy, 16, 237 (1984).
27. Kiyobayashi, T., H. T Takeshita, H. Tanaka., N. Takeichi., A. Züttel., L. Schlapbach, and N. Kuriyama, "Hydrogen Adsorption in Carbonaceous Materials : How to Determine the Storage Capacity Accurately," J. of Alloys and Compounds, 330, 666 (2002).
28. Kohl, A., and R. Nielsen, Gas Purification, Gulf Publishing Company, Houston (1997)
29. 3∼2.0)," Zeolites, 7, 451 (1987)
30. Lachet, V., A. Boutin, B. Tavitian, A. H. et Fuchs, "Computational Study of p-xylene/m-xylene Mixtures Adsorbed in NaY Zeolite," J. Phys. Chem. B., 102, 9224 (1998).
31. + Ion Exchange into Na-Low Silica X: Combined NMR and Synchrotron X-ray Powder Diffraction Study," A. Chem. Soc., 10, 2561(1998).
32. Lin, Y.-M., G.-L, Lee, and M.-H. Rei. "An Integrated Purification and Production of Hydrogen with a Palladium," Catalysis Today, 44, 343 (1998).
33. Lowell, S., and J. E. Shields, Powder Surface Area and Porosity, Chapman and Hall, New York (1984).
34. MacKinnon, J. A., J. Eckert, D. F. Coker, and A. L. R. Bug, "Computational Study of Molecular Hydrogen in Zeolite Na-A. II. Density of Rotational States and Inelastic Neutron Scattering Spectra," J. Chem. Phys., 114, 10137 (2001).
35. Malbrunot, P., D, Vidal., Vermesse J., Chahine R., and T. K. Bose, "Adsorbent Helium Density Measurement and Its Effect on Adsorption Isotherms at High Pressure," Langmuir, 13, 539 (1997).
36. Moreau, S., and B. Polster, "Process for the Production of Hydrogen Using a Carbonated Adsorbent with Selected Dubinin Parameters," L'Air Liquide, U.S. Patent 6,425,939 (2002).
37. Mortier, W. J., S. K. Ghosh., and S. Shankar., "Electronegativity- Equalization Method for the Calculation of Atomic Charges in Molecules," J. Am. Chem. Soc., 108, 4315 (1986).
38. National Institute of Standards and Technology, "NIST Thermodynamic and Transport Properties of Pure Fluids Database: Version 5.0," NIST, Gaithersburg, MD (2003).
39. Park, J.-H., J.-N. S.-H. Kim Cho, J.-D. Kim, and R. T. Yang, "Adsorber Dynamics and Optimal Design of Layered Beds for Multicomponent Gas Adsorption," Chem. Eng. Sci., 53, 3951 (1998).
40. Porcher, F., "Cristallographie Très haute Résolution et Propriétés électrostatiques de Monocristaux de Zéolithes A et X déshydratés," Thèse, Université Henri Poincaré, Science des Matériaux, Nancy I (1998).
41. Porcher, F., M. Souhassou, Y. Dusausoy, and C. Lecomte, "Structure Cristalline sur Monocristal de la Zéolithe LiA Totalement échangée et déshydratée," Comptes Rendus de l'Académie des Sciences -Série II-C-Chimie, 1, 701, (1998).
42. Ruthven, D. M., Principles of Adsorption and Adsorption Processes, Wiley, New York (1984).
43. Shen, D., M. Bülow., S. R. Jale., F. R Fitch., and A. F. Ojo., "Thermodynamics of Nitrogen and Oxygen Sorption an Zeolites Li-LSX and Ca-A," Mic. and Mes. Mat., 48, 211 (2001).
44. Sircar, S., W. E. Waldron, M. B. Rao, and M. Anand, "Hydrogen Production by Hybrid SMR-PSA-SSF Membrane System." Sep. Purif. Technol., 17, 11 (1999).
45. Smit, B., and R. Krishna, "Monte Carlo Simulations in Zeolites," Curr. Opin. Solid. St. M., 5, 455 (2001).
46. Smit, B., and J. I. Siepmann, "Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites", J. Phys. Chem., 98, 8442 (1994).
47. van Bekkum, H., E. M. Flanigen, and J. C. Jansen, Introduction to Zeolite Science and Practice, Elsevier, Amsterdam (1991).
48. 2 Composition," Zeolites, 8, 273 (1988).
49. Vermesse, J., D. Vidal, and P. Malbrunot, "Gas Adsorption on Zeolites at High Pressure," Langmuir, 12, 4190 (1996).
50. Vidal, D., Malbrunot P., Guengant L. and Vermesse J., "Measurement of Physical Adsorption of Gases at High Pressure," Rev. of Scientific Instruments, 61, 1314 (1990).
51. Vlugt, T. J. H., W. Zhu., F. Kapteijn, J. A. Moulijn, B. Smit., R. Krishna, "Adsorption of Linear and Branched Alkanes in the Zeolite Silicalite-1," J. Am. Chem. Soc., 120, 5599 (1998).
52. Watanabe, K., N. Austin., and M. R. Stapleton, "Investigation of the Air Separation Property's of Zeolites Type A, X and Y by Monte Carlo Simulation," Molecular Simulation, 15, 197 (1995).
53. Yang, R. T., Adsorbents: Fundamentals and Applications, Wiley, Hoboken, NJ (2003).
54. Zhang, S. Y., O. Talu., and D. T. Hayhurst, "High Pressure Adsorption of Methane in Na-LSX, MgX, CaX, SrX and BaX," J. Phys. Chem., 95, 1722 (1991).