Molecular simulation of the adsorption of MTBE in silicalite, mordenite, and zeolite beta

Journal of Physical Chemistry B

Volumn 110, Issue 29, 2006, Pages 14458-14462

  Yazaydin, A Ozgur ^a   Thompson, Robert W ^a  

^a Worcester Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; GASOLINE; LEAKAGE (FLUID); MOLECULAR DYNAMICS; MONTE CARLO METHODS; OIL SPILLS; OXIDATION; SOLUBILITY; SORPTION; WATER; ZEOLITES;

GRANULAR ACTIVATED CARBONS (GAC); METHYL TERTIARY BUTYL ETHER (MTBE); MORDENITE; SILICALITE; ZEOLITE BETA;

ETHERS;

EID: 33746879178     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061986n     Document Type: Article

References (48)

1. http://www.epa.gov/epa.
2. Office of Environmental Health Hazard Assessment. Public Health Goal for Methyl Tertiary Butyl Ether (MTBE) in Drinking Water; OEHHA, California EPA, 1999.
3. Environmental Protection Agency. 2002 Edition of the Drinking and Health Advisories; Washington, DC, U.S.A., 2002.
4. Squillace, P. J.; Pankow, J. F.; Korte, N. E.; Zogorski, J. S. Environ. Toxicol. Chem. 1997, 16, 1836.
5. Leitner, N. K. V.; Papailhou A. L.; Croue J. P.; Peyrot J.; Dore M. Ozone: Sci. Eng. 1994, 16, 41.
6. Liang, S.; Palencia L. S.; Yates R. S.; Davis M. K., Brunol J. M.; Wolfe R. L. J. Am. Water Works Assoc. 1994, 91, 104.
7. Mormile, M. R.; Liu S.; Suflita J. M. Environ. Sci. Technol. 1994, 28, 7-1732.
8. Acero, J. L.; Haderlein S. B.; Schmidt T. C.; Suter, M. J. F.; von Gunten U. Environ. Sci. Technol. 2001, 35, 4252.
9. Howard, P. H.; Sage, G. W.; Jarvis, W. F.; Gray, D. A. Handbook of Environmental Fate and Exposure Data for Organic Chemicals; Lewis: Chelsea, MI, 1991; Vol. 2.
10. Lyman, W. J.; Reehl, W. F.; Rosenblatt, D. H Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Chemicals; American Chemical Society: Washington, DC, 1990.
11. Stocking, A. J.; Suffet, I. H.; McGuire, M. J.; Kavanaugh, M. C. J. Am. Water Works Assoc. 2001, 93, 95.
12. Robbins, G. A.; Wang, S.; Stuart, J. D. Anal. Chem. 1993, 65, 3113.
13. Tesseraux, I.; Koss, G. Bundesgesundheitsblatt 1999, 4, 332.
14. Squillace, P. J.; Pankow, J. F.; Kortes, N. E.; Zogorski, J. S. Environmental Behavior and Fate of Methyl tert-Butyl Ether (MTBE); U.S. Department of the Interior, U.S. Geological Survey, National Water Quality Assessment Program (NAWQA), USGS Series Fact Sheet, USGS Library Call Number (200)F327 No. 96_203, 1996.
15. Williams, P. R. D.; Benton, L.; Warmerdam, J.; Sheehan, P. J. Environ. Sci. Technol. 2002, 36, 4721.
16. Erdem-Şenatalar, A.; Bergendahl, J. A.; Giaya, A.; Thompson, R. W. Environ. Eng. Sci. 2004, 21, 722.
17. Knappe, D. R. U.; Campos, A. A. R. Water Sci. Technol: Water Supply 2005, 5, 83.
18. Andersen, M. A. Environ. Sci. Technol. 2000, 34, 725.
19. Shiguang, L.; Tuan, V. A.; Noble, R. D.; Falconer, J. L. Environ. Sci. Technol. 2003, 37, 4007.
20. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
21. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508.
22. Chen, B.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2001, 105, 3093.
23. Stubbs, J. M.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2004, 108, 17596.
24. Giaya, A.; Thompson, R. W. J. Chem. Phys. 2002, 117, 3464.
25. Jaramillo, E.; Auerbach, S. M. J. Phys. Chem. B 1999, 103, 9589.
26. Beerdsen, E.; Dubbeldam, D.; Smit, B.; Vlugt, T. J. H.; Calero, S. J. Phys. Chem. B 2003, 107, 12088.
27. Dubbeldam, D.; Calero, S.; Vlugt, T. J. H.; Krishna, R.; Maesen, T. L. M.; Smit, B. J. Phys. Chem. B 2004, 108, 12301.
28. Artioli, G.; Lamberti, C.; Marra, G. L. Acta Crystallogr. B 2000, 56, 2.
29. Gramlich, V. Ph.D. Thesis, ETH, Zürich, Switzerland, 1971.
30. Newsam, J. M.; Treacy, M. M. J.; Koetsier, W. T.; de Gruyter, C. B. Proc. R. Soc. London, Ser. A 1998, 420, 375.
31. Fripiat, J. G.; Berger-Andre, F.; Andre, J.-M.; Derouane, E. G. Zeolites 1983, 3, 306.
32. Lonsinger, S. R.; Chakraborty, A. K.; Theodorou, D. N.; Bell, A. T. Catal. Lett. 1991, 11, 209.
33. Olson, D. H.; Khosrovani, N.; Peters, A. W.; Toby, B. H. J. Phys. Chem. B 2000, 104, 4844.
34. Redondo, A.; Hay, P. G. J. Phys. Chem. 1993, 97, 11754.
35. de Vos Burchart, E.; van Bekkum, H.; van der Graaf, B. Collect. Czech. Chem. Commun. 1992, 57, 681.
36. Alvarado-Swaisgood, A. E.; Barr, M. K.; Hay, P. J.; Redondo, A. J. Phys. Chem. 1991, 95, 10031.
37. hhtp://towhee.sourceforge.net.
38. Smith, W.; Forester, T. J. Mol. Graphics 1996, 14, 136.
39. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1989.
40. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
41. Nicholson, D.; Parsonage, N. G. Computer Simulation and the Statistical Mechanics of Adsorption; Academic Press: New York, 1982.
42. Frenkel, D.; Smit, B. Understanding Molecular Simulations. From Algorithms to Applications, 2nd ed.; Academic Press: London, 2002.
43. Widom, B. J. Chem. Phys. 1963, 39, 2802.
44. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
45. Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Mol. Phys. 1988, 63, 527.
46. Smit, B.; Desmedt, P. H.; Frenkel, D. Mol. Phys. 1989, 68, 931.
47. Lowenstein, W. Am. Mineral. 1954, 39, 92.
48. Auerbach, S. M.; Henson, N. J.; Cheetham, A. K.; Metiu, H. I. J. Phys. Chem. 1995, 99, 10600.