Computer simulation of benzene adsorbed in all-silica Y and NaY zeolites

Industrial and Engineering Chemistry Research

Volumn 46, Issue 1, 2007, Pages 242-248

  Yongping, Zeng ^a   Shengui, Ju ^a   Weihong, Xing ^a   Changlin, Chen ^a  

^a NANJING TECH UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; COMPUTER SIMULATION; MONTE CARLO METHODS; SILICA; ZEOLITES;

DISTRIBUTION ANALYSIS; PHASE STRUCTURE;

BENZENE;

ADSORPTION; ADSORPTION ISOTHERMS; BENZENE; COMPUTER SIMULATION; MONTE CARLO METHODS; SILICA; ZEOLITES;

EID: 33846679162     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie060118+     Document Type: Article

References (41)

1. van Santen, R. A.; Kramer, G. J. Reactivity theory of zeolitic Broensted acidic sites. Chem. Rev. 1995, 95, 637-660.
2. Gonzales, N. O.; Bell, A. T. Chakraborty, A. K. Density functional theory calculations of the effects of local composition and defect structure on the proton affinity of H-ZSM-5. J. Phys. Chem. B 1997, 101, 10058-10064.
3. Sauer, J.; Ugliengo, P.; Garrone, E.; Saunders, V. R. Theoretical study of van der Waals complexes at surface sites in comparison with the experiment. Chem. Rev. 1994, 94, 2095-2160.
4. Huang, Y.; Wang, H. An Investigation of the conformational behavior of n-Hexane adsorbed in zeolites by FT-Raman spectroscopy. Langmuir 2003, 19, 9706-9713.
5. Hattori, H. Heterogeneous Basic Catalysis. Chem. Rev. 1995, 95, 537-558.
6. Hulme, R.; Rosensweig, R. E.; Ruthven, D. M. Binary and ternary equilibria for C8 aromatics on KY faujasite. Ind. Eng. Chem. Res. 1991, 30, 752-760.
7. Nagai, M.; Suta, T.; Oshikawa, K.; Hirano, N.; Omi, S. CVD preparation of alumina supported tungsten nitride and its activity for thiophene hydrodesulfurization. Catal. Today 1999, 50, 29-37.
8. Fitch, A. N.; Jobic, H. Renouprez, A. Localization of benzene in sodium-Y zeolite by powder neutron diffraction. J. Phys. Chem. 1986, 90, 1311-1318.
9. +-exchanged EMT zeolite. Microporous Mesoporous Mater. 1998, 25, 151-167.
10. Malovic, D.; Vucelic, D. Application of thermal analysis for explaining the sorption of benzene and n-hexane on silicalite. J. Therm. Anal. 1998, 53, 835-842.
11. Ghiaci, M.; Abbaspur, A.; Kia, R.; Seyedeyn-Azad, F. Equilibrium isotherm studies for the sorption of benzene, toluene, and phenol onto organo-zeolites and as-synthesized MCM-41. Sep. Purif. Technol. 2004 40, 217-229.
12. Zikanova, A.; Bulow, M.; Schlodder, H. Intracrystalline diffusion of benzene in ZSM-5 and silicalite. Zeolites 1987, 7, 115-118.
13. Shen, D.; Rees, L. V. C. Diffusivities of benzene in HZSM5, silicalite I, and NaX determined by frequency-response techniques. Zeolites 1991, 11, 666-671.
14. Masuda, T.; Fujikata, Y.; Nishida, T.; Hashimoto, K. The influence of acid sites on intracrystalline diffusivities within MPI-type zeolites. Microporous Mesoporous Mater. 1998, 23, 157-167.
15. Vital, G.; Bull, L. M.; Powell, B. M.; Cheetham, A. K. Neutron diffraction studies of the acid form of zeolite Y and its complex with benzene. J. Chem. Soc., Chem. Commum. 1995, 22, 2253-2254.
16. Mentzen, B. F. Structural investigations on zeolitic faujasite/benzene host/guest systems (Si/Al=2.43 and 200) by using combined powder and molecular mechanics simulations. C. K. Chim. 2005, 8, 353-368.
17. Uytterhoeven, L.; Dompas, D.; Mortier, W. J. Theoretical investigations on the interaction of benzene with faujasite. J. Chem. Soc., Faraday Trans. 1992, 88, 2753-2760.
18. Schrimpf, G.; Tavitian, B.; Espinat, D. Computer simulation of the structure, energetics, and diffusion properties of p-Xylene in zeolite Na-Y. J. Phys. Chem. 1995, 99, 10932-10941.
19. Pellenq, R. J. M.; Tavitian, B.; Espinat, D.; Fuchs, A. H. Grand canonical Monte Carlo simulations of adsorption of polar and nonpolar molecules in NaY zeolite. Langmuir 1996, 12, 4768-4783.
20. Kitagawa, T.; Tsunekawa, T.; Iwayama, K. Monte Carlo simulations on adsorptions of benzene and xylenes in sodium-Y zeolites. Microporous Mater. 1996, 7, 227-233.
21. Gener, I.; Buntinx, G.; Bremard, C. Sorption of biphenyl in non-acidic MFI-type zeolites: spectroscopic and modeling studies. Microporous Mesoporous Mater. 2000, 41, 253-268.
22. Lachet, V.; Boutin, A.; Tavitian, B.; Fuchs, A. H. Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites. Faraday Discuss. 1997, 106, 307-323.
23. Jaramillo, E.; Auerbach, S. M. New force field for Na cations in faujasite-type zeolites. J. Phys. Chem. B 1999, 103, 9589-9594.
24. Jaramillo, E.; Grey, C. P.; Auerbach, S. M. Molecular Dynamics Studies of Hydrofluorocarbons in Faujasite-type Zeolites: Modeling Guest-Induced Cation Migration in Dry Zeolites. J. Phys. Chem. B 2001, 105, 12319-12329.
25. 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, 11377-11386.
26. Lachet, V.; Boutin, A.; Tavitian, B.; Fuchs, A. H. Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites. J. Chem. Soc., Faraday Discuss. 1997, 106, 307-323.
27. Lachet, V.; Boutin, A.; Tavitian, B.; Fuchs, A. H. Molecular simulation of p-xylene and m-xylene adsorption in Y zeolites. Single components and binary mixtures study. Langmuir 1999, 15, 8678-8685.
28. 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, 12757-12763.
29. Shi, X.; Bartell, L. S. Electron diffraction and Monte Carlo studies of liquids. 1. Intermolecular interactions for benzene. J. Phys. Chem. 1988, 92, 5667-5673.
30. Gupta, A.; Clark, L. A.; Snurr, R. Q. Grand canonical Monte Carlo simulations of nonrigid molecules: siting and segregation in silicalite zeolite. Langmuir 2000, 16, 3910-3919.
31. Snurr, R. Q.; June, R. L.; Bell, A. T.; Theodorou, D. N. Molecular simulations of methane adsorption in silicalite. Mol. Simul. 1991, 8, 73-92.
32. Klein, H.; Fuess, H.; Schrimpf, G. Mobility of aromatic molecules in zeolite NaY by molecular dynamics simulation. J. Phys. Chem. 1996, 100, 11101-11112.
33. Allen, M. P.; Tildesley, D. J. Computer simulation of liquids; Clarendon: Oxford, 1987.
34. June, R. L.; Bell, A. T.; Theodorou, D. N. Molecular dynamics study of methane and xenon in silicalite. J. Phys. Chem. 1990, 94, 8232-8240.
35. Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions. J. Phys. Chem. 1993, 97, 13742-13752.
36. Takahashi, A.; Yang, F. H.; Yang, R. T. New sorbents for desulfurization by π-complexation: Thiophene/benzene adsorption. Ind. Eng. Chem. Res. 2002, 41, 2487-2496.
37. Vuong, T.; Monson, P. A. Monte Carlo simulation studies of heats of adsorption in heterogeneous solids. Langmuir 1996, 12, 5425-5432.
38. Dzhigit, O. M.; Kiselev, A. V.; Rachmanova, T. A. Henry's constants, isotherms and heats of adsorption of some hydrocarbons in zeolites of faujasite type with different content of sodium cations. Zeolites 1984, 4, 389-397.
39. Demontis, P.; Yashonath, S.; Klein, M. L. Location and mobility of benzene in sodium-Y zeolite by molecular dynamics. J. Phys. Chem. 1989, 93, 5016-5019.
40. Bezus, A. G.; Kocirik, M.; Kiselev, A. V.; Lopatkin, A. A.; Vasilyeva, E. A. Potential energy of adsorption in NaX zeolite and adsorption thermodynamic characteristics of molecules with quadrupole moments. Zeolites 1986, 6, 101-106.
41. Bremard, C.; Ginestet, G.; Maire, M. L. Sorption sites, energetics, and reactions of molybdenum hexacarbonyl and benzene cosorbed in faujasitic zeolites. J. Am. Chem. Soc. 1996, 118, 12724-12734.