Molecular Dynamics Simulations of Adsorption of Organic Compounds at the Clay Mineral/Aqueous Solution Interface

Structural Chemistry

Volumn 14, Issue 2, 2003, Pages 175-185

  Yu, Ching Hsing ^a   Newton, Susan Q ^a   Norman, Mya A ^a   Schäfer, Lothar ^a   Miller, David M ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

Author keywords

Adsorption on clay surfaces; Clay minerals; Interactions of organic compounds with clays; Molecular dynamics simulations; Soil pollutants

Indexed keywords

ORGANIC COMPOUND; WATER;

ADSORPTION; AQUEOUS SOLUTION; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CLAY; MOLECULAR DYNAMICS; SIMULATION; STRUCTURE ANALYSIS; SURFACE PROPERTY;

EID: 1642496889     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1022190416038     Document Type: Article

References (63)

1. Gay-Lussac, J. L. Mem. Soc. d Arcueil 1808, 2, 207.
2. Saalfeld, H.; Wedde, M. Z. Kristallogr. 1974, 139, 129-135.
3. Bish, D. L. Clays Clay Miner. 1993, 41, 738-744.
4. Lee, J. H.; Guggenheim, S. Amer. Miner. 1981, 66, 350-357.
5. Teppen, B. J. et al. J. Phys. Chem. 1997, 101, 1579-158.
6. MSI, Discover User Guide (1997) MSI Corp. (now Accelrys), San Diego, California.
7. Maple, J. R. et al. J. Comp. Chem. 1994, 15, 162-182.
8. Hill, J.-R.; Sauer, J. J. Phys. Chem. 1994, 98, 1238-1244.
9. Hill, J.-R.; Sauer, J. J. Phys. Chem. 1995, 99, 9536-9550.
10. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press, Oxford, 1987.
11. Sanders, M. J.; Leslie, M.; Catlow, C. R. A. J. Chem. Soc. Chem. Commun. 1984, pp. 1271-1273.
12. Collins, D. R.; Catlow, C. R. A. Molec. Simul. 1990, 4, 341-346.
13. Gale, J. D.; Catlow, C. R. A.; Mackrodt, W. C. Modeling Simul. Mater. Sci. Eng. 1992, 1, 73-81.
14. Purton, J. et al. Phys. Chem. Miner. 1993, 19, 392-400.
15. Bush, T. S. et al. J. Mater. Chem. 1992, 2, 309-316.
16. Bush, T. S. et al. J. Mater. Chem. 1994, 4, 831-837.
17. Battle, P. D.; Bush, T. S.; Catlow, C. R. A. J. Amer. Chem. Soc. 1995, 117, 6292-6296.
18. Lewis, D. W. et al. J. Phys. Chem. 1995, 99, 2377-2383.
19. Collins, D. R.; Catlow, C. R. A. Acta Crystall. 1991, B 47, 678-682.
20. Collins, D. R.; Catlow, C. R. A. Amer. Miner. 1992, 77, 1172-1181.
21. Collins, D. R. et al. Phys. Chem. Miner. 1993, 19, 520-527.
22. Breu, J.; Catlow, C. R. A. Inorg. Chem., 1995, 34, 4504-4510.
23. Rustad, J. R.; Hay, B. P. Geochim. Cosmochim. Acta 1995, 59, 1251-1257.
24. Rustad, J. R.; Hay, B. P.; Halley, J. W. J. Chem. Phys. 1995, 102, 427-431.
25. Rustad, J. R.; Felmy, A. R.; Hay, B. P. Geochim. Cosmochim. Acta 1996, 60, 1553-1562.
26. Rustad, J. R.; Felmy, A. R.; Hay, B. P. Geochim. Cosmochim. Acta 1996, 60, 1563-1576.
27. Delville, A. Langmuir 1991, 7, 547-555.
28. Delville, A. Langmuir, 1992, 8, 1796-1805.
29. Delville, A. J. Phys. Chem. 1993, 97, 9703-9712.
30. Delville, A.; Sokolowski, S. J. Phys. Chem. 1993, 97, 6261-6271.
31. Skipper, N. T. Mineralogical Mag. 1998, 62, 657-667.
32. Skipper, N. T.; Refson, K.; McConnell, J. D. C. J. Chem. Phys. 1991, 94, 7434-7445.
33. Skipper, N. T.; Chang, F.-R. C.; Sposito, G. Clays Clay Miner. 1995, 43, 285-293.
34. Skipper, N. T.; Sposito, G.; Chang, F.-R. C. Clays Clay Miner. 1995, 43, 294-303.
35. Chang, F.-R. C. et al. In Mineral-Water Interfacial Reactions: Kinetics and Mechanisms, (Sparks, D. L. and Grunell, T. J., American Chemical Society, Washington, D.C., 1999) pp. 88-106.
36. Chang, F.-R. C.; Skipper, N. T.; Sposito, G. Langmuir 1995, 11, 2734-2741.
37. Chang, F.-R. C.; Skipper, N. T.; Sposito, G. Langmuir, 1997, 13, 2074-2082.
38. Boek, E. S.; Coveney, P. V.; Skipper, N. T. Langmuir 1995, 11, 4629-4631.
39. Boek, E. S.; Coveney, P. V.; Skipper, N. T. J. Amer. Chem. Soc. 1995, 117, 12608-12617.
40. Karaborni, S. et al. Science 1996, 271, 1102-1104.
41. Greathouse, J.; Sposito, G. J. Phys. Chem. B 1998, 102, 2406-2414.
42. Cygan, R. T. In Molecular Modeling of Clays and Mineral Surfaces; Kubicki, J. D.; Bleam, W. F. Ed. Clay Minerals Society: Boulder, CO, 1998, pp. 127-176.
43. Cygan, R. T.; Nagy, K. L.; Brady, P. V. In Adsorption of Metals by Geomedia; Jenne, E. A., Ed.; Academic Press, San Diego, CA, 1998; pp. 383-399.
44. Smith, D. E. Langmuir 1998, 14, 5959-5967.
45. Capková, P. et al. Clays Clay Miner. 1998, 46, 232-239.
46. Capková, P. et al. Clays Clay Miner. 1998, 46, 240-244.
47. Capková, P. et al. J. Molec. Model. 1997, 3, 467-472.
48. Janeba, D.; Capková, P.; Weiss, Z. J. Molec. Model. 1998, 4, 176-182.
49. Sato, H.; Yamagishi, A.; Kato, S. J. Phys. Chem. 1992, 96, 9377-9382.
50. Sato, H.; Yamagishi, A.; Kato, S. J. Phys. Chem. 1992, 96, 9382-9387.
51. Sato, H. et al. J. Phys. Chem. 1996, 100, 1711-1717.
52. Breu, J.; Raj, N.; Catlow, C. R. A. J. Chem. Soc. Dalton 1999, pp. 835-845.
53. Park, S.; Fitch, A.; Wang, Y. J. Phys. Chem. B 1997, 101, 4889-4896.
54. Skipper, N. T. In Molecular Modeling of Clays and Mineral Surfaces. Kubicki, J. D.; Bleam, W. F. Eds.; Clay Minerals Society, Boulder, Colorado, 1998, pp. 90-126.
55. Keldsen, G. L. et al. J. Phys. Chem. 1994, 98, 279-284.
56. Cygan, R. T.; Kubicky, J. D. Eds., In Reviews in Mineralogy and Geochemistry, Vol. 42; Geochemical Society, Rosso, J. J., Series Ed.; Mineralogical Society of America: Ribbe, P. H., Series Editor; Washington, 2001.
57. Teppen, B. J. et al. J. Comp. Chem. 1998, 19, 144-153.
58. Teppen, B. J. et al. Procedures of ECCOMAS, European Congress on Computational Methods in Applied Sciences and Engineering, Barcelona, 2000.
59. Yu, C.-H. et al. Clay Clay Miner. 2000, 48, 665-681.
60. Yu, C.-H. et al. J. Mol. Struct. 2000, 556, 95-103.
61. Dixon, J. B. In Minerals in Soil Environments, 2nd ed Dixon, J. B.; Weed, S. B., Eds.; Soil Science Society of America: Madison, Wisconsin, 1989, pp. 468-526.
62. Sheng, G. et al. J. Agr. Food Chem. 2001, 49, 2899-2907.
63. Payne, M. C. et al. Rev. Mod. Phys. 1992, 64, 1045-1097.