Potential desorbents for propane/propylene separation by gas phase simulated moving bed: A molecular simulation study

Industrial and Engineering Chemistry Research

Volumn 49, Issue 12, 2010, Pages 5826-5833

  Granato, Miguel A ^a   Vlugt, Thijs J H ^b   Rodrigues, Alírio E ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; BUTANE; CARBON; INTELLIGENT SYSTEMS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PROPANE; PROPYLENE; SEPARATION; ZEOLITES;

ADSORPTION EQUILIBRIA; ADSORPTION PROPERTIES; CLAUSIUS-CLAPEYRON EQUATIONS; EQUILIBRIUM ADSORPTION ISOTHERMS; GRAND CANONICAL MONTE CARLO SIMULATION; ISOSTERIC HEAT OF ADSORPTION; MOLECULAR SIMULATIONS; SIMULATED MOVING BED PROCESS;

BINARY MIXTURES;

EID: 77953338458     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie901732s     Document Type: Article

References (30)

1. Rodrigues, A. E.; da Silva, F. A.; Granato, M. A.; Lamia, N.; Grande, C.; Gomes, P. S. Development of Propane/Propylene Separations: From Molecular Simulation to Processes. Engineering Conference International (ECI)-The Role of Structure in Biological, Chemical and Environmental Separations: From the Molecular to the Macro, Costa Rica, January 6-11, 2008.
2. Rege, S. U.; Padin, J.; Yang, R. T. Olefin/ Paraffin Separations by Adsorption: π-Complexation vs. Kinetic Separation AIChE J. 1998, 44, 799
3. Gomes, P. S.; Lamia, N.; Rodrigues, A. E. Design of a Gas Phase Simulated Moving Bed for Propane/Propylene Separation Chem. Eng. Sci. 2009, 64, 1336
4. Grande, C. A.; Poplow, F.; Rodrigues, A. E. Vacuum Pressure Swing Adsorption to Produce Polymer-Grade Propylene. Sep. Sci. Technol. in press.
5. Lamia, N. Modeélisation de la Seéparation du Meélange Propane/Propylène par Adsorption en Lit Mobile Simuleé. Ph.D. Thesis, University of Porto, Portugal, 2008.
6. Peterson, D. L.; Hefferich, F.; Griep, R. K. Thermodynamics of Mixed-Gas Adsorption. Proc. 1st Int. Conf. On Molecular Sieves, 217-229, London, April 4-6, 1967, published by Soc. Chem. Ind. 1968.
7. Stine, L. O.; Hardison, L. C.; Lickus, A. G. Fluid Solid Contacting Process. U. S. Patent 3.231.492, 1966.
8. Lamia, N.; Wolff, L.; Leflaive, P.; Gomes, P. S.; Grande, C. A.; Rodrigues, A. E. Propane/Propylene Separation by Simulated Moving Bed I. Adsorption of Propane, Propylene and Isobutane in Pellets of 13X Zeolite Sep. Sci. Technol. 2007, 42, 2539
9. Lamia, N.; Granato, M. A.; Saé Gomes, P.; Grande, C. A.; Wolff, L.; Leflaive, P.; Leinekugel-le-Cocq, D.; Rodrigues, A. E. Propane/Propylene Separation by Simulated Moving Bed II. Measurement and Prediction of Binary Adsorption Equilibria of Propane, Propylene, Isobutane, and 1-Butene on 13X Zeolite Sep. Sci. Technol. 2009, 44, 1485
10. Rodrigues, A. E.; Lamia, N.; Grande, C. A.; Wolff, L.; Leflaive, P.; Leinekugel le-Coq, D. Proceédeé de Seéparation du Propylène en Meélange Avec du Propane par Adsorption en Lit Mobile Simuleé en Phase Gaz ou Liquide Utilisant une Zeéolithe de Type Faujasite 13X Comme Solide Adsorbant. FR. Patent 2.903.981, July, 2006; INT. Patent WO/2008/.12410, January, 2008.
11. Granato, M. A.; Lamia, N.; Vlugt, T. J. H.; Rodrigues, A. E. Adsorption Equilibrium of Isobutane and 1-Butene in Zeolite 13X by Molecular Simulation Ind. Eng. Chem. Res. 2008, 47, 6166
12. Maginn, E. J. From Discovery to Data: What Must Happen for Molecular Simulation AIChE J. 2009, 55, 1304
13. Martin, M. G.; Siepmann, J. I. Transferable Potentials for Phase Equilibria-1: United-Atom Description of n-Alkanes J. Phys. Chem. B 1998, 102, 25569
14. Ungerer, P.; Beauvais, C.; Delhommelle, J.; Boutin, A.; Rousseau, B.; Fuchs, A. H. Optimization of the Anisotropic United Atoms Intermolecular Potential for n-Alkanes J. Chem. Phys. 2000, 112, 5499
15. Du, Z.; Manos, G.; Vlugt, T. J. H.; Smit, B. Molecular Simulation of Adsorption of Short Linear Alkanes and Their Mixtures in Silicalite AIChE J. 1998, 44, 1756
16. Vlugt, T. J. H.; Krishna, R.; Smit, B. Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite J. Phys. Chem. B. 1999, 103, 1102
17. Smit, B.; Krishna, R. Monte Carlo Simulations in Zeolites Curr. Opin. Solid State Mater. Sci. 2001, 5, 455
18. Frenkel, D.; Smit, B. Understanding Molecular Simulations: From Algorithms to Applications, 2nd ed.; Academic Press: San Diego, 2002.
19. Macedonia, M. D.; Maginn, E. J. A Biased Grand-canonical Monte Carlo Method for Simulating Adsorption Using All-atom and Branched United Atom Models Mol. Phys. 1999, 96, 1375
20. Martin, M. G.; Siepmann, J. I. Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes J. Phys. Chem. B. 1999, 103, 4508
21. Vlugt, T. J. H.; Schenk, M. Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite J. Phys. Chem. B. 2002, 106, 12757
22. Calero, S.; Dubbeldam, D.; Krishna, R.; Smit, B.; Vlugt, T. J. H.; Denayer, J. F. M.; Martens, J. A.; Maesen, T. L. M. Understanding the Role of Sodium During Adsorption: A Force Field for Alkanes in sodium-Exchanged Faujasites J. Am. Chem. Soc. 2004, 126, 11377
23. Bülow, M.; Lorentz, P.; Mietk, W.; Struve, P.; Samulevič, N. N. Sorption Kinetics of Neopentane on NaX Zeolites of Different Crystal Sizes J. Chem. Soc. Faraday Trans. I 1983, 79, 109
24. Hathaway, P. E.; Davis, M. E. High Resolution, Quasi-Equilibrium Sorption Studies of Molecular Sieves Catal. Lett. 1990, 5, 333
25. Granato, M. A.; Vlugt, T. J. H.; Rodrigues, A. E. Molecular Simulation of Propane-Propylene Binary Adsorption Equilibrium in Zeolite 13X Ind. Eng. Chem. Res. 2007, 46, 7239
26. Beerdsen, E.; Smit, B.; Calero, S. The Influence of Non-framework Sodium Cations on the Adsorption of Alkanes in MFI-and MOR-Type Zeolites J. Phys. Chem. B. 2002, 106, 10659
27. Alllen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
28. Tarek, M.; Kahn, R.; de Lara, E. C. Modelization of Experimental Isotherms of n-Alkanes in NaX Zeolite Zeolites 1995, 15, 67
29. Hamad, E.-Al-D. Z. Comparison of Binary Sorption of Propane and N-Butane on 5A and 13X Zeolites. M.Sc. Thesis, King Fahd University of Petroleum and Minerals, Saudi Arabia, 1984.
30. Roberts, R. A.; Sing, K. S. W.; Tripathi, V. Adsorption of Nitrogen and Neopentane Vapor by Microporous Carbons Langmuir 1987, 3, 331