Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface

Journal of Computational Chemistry

Volumn 19, Issue 2, 1998, Pages 144-153

  Teppen, Brian J ^a   Yu, Ching Hsing ^b   Miller, David M ^b   Schäfer, Lothar ^b  

^a UNIVERSITY OF GEORGIA   (United States)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

Clay mineral adsorption; Clay mineral parameter development; Molecular dynamics simulations; Organic chlorine electrostatic charges; Trichloroethene adsorption on clay minerals

Indexed keywords

EID: 0000893156     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19980130)19:2<144::AID-JCC7>3.0.CO;2-U     Document Type: Article

References (43)

1. H. Kerndorff, R. Schleyer, G. Milde, and R. H. Plumb Jr. In Groundwater Contamination and Analysis at Hazardous Waste Sites, S. Lesage and R. E. Jackson, Eds., Marcel Dekker, New York, 1992; p. 245.
2. R. Schleyer, H. Kerndorff, and G. Milde, In Groundwater Contamination and Analysis at Hazardous Waste Sites, S. Lesage and R. E. Jackson, Eds., Marcel Dekker, New York, 1492, P. 273.
3. Code of Federal Regulations, National Primary Drinking Water Regulations (40 CFR, Part 141), U.S. Government Printing Office, Washington, DC, p. 542.
4. C. C. West, In Transport and Remediation of Subsurface Contaminants. Colloidal, Interfacial, and Surfactant Phenomena, D. A. Sabatini and R. C. Knox, Eds., American Chemical Society, Washington, DC, 1992, p. 149.
5. T. J. Estes, R. V. Shah, and V. L. Vilker, Environ. Sci. Technol., 22, 377 (1988).
6. J. Farrell and M. Reinhard, Environ. Sci. Technol., 28, 53 (1994).
7. J. Farrell and M. Reinhard, Environ. Sci. Technol., 28, 63 (1994).
8. G. L. Keldsen, J. B. Nicholas, K. A. Carrado, and R. E. Winans, J. Phys. Chem., 98, 279 (1994).
9. J. Breu and C. R. A. Catlow, Inorg. Chem., 34, 4504 (1995).
10. H. Sato, A. Yamagishi, and S. Kato, J. Phys. Chem., 96, 9377 (1992).
11. H. Sato, A. Yamagishi, and S. Kato, J. Phys. Chem., 96, 9382 (1992).
12. H. Sato, A. Yamagishi, K. Nata, and S. Kato, J. Phys. Chem., 100, 1711 (1996).
13. B. J. Teppen, K. Rasmussen, P. M. Bertsch, D. M. Miller, and L. Schäfer, J. Phys. Chem. B, 101, 1579 (1997).
14. MSI, Insight II User Guide, Version 4.0.0, Molecular Simulations, Inc., San Diego, CA, 1996.
15. MSI, Discover User Guide, Versions 2.9.8, 96.0, and 4.0.0, Molecular Simulations, Inc., San Diego, CA, 1996.
16. L. E. Chirlian and M. M. Francl, J. Comput. Chem., 8, 894 (1987).
17. C. M. Breneman and K. B. Wiberg, J. Comput. Chem., 11, 361 (1990).
18. M. M. Francl, C. Carey, L. E. Chirlian, and D. M. Gange, J. Comput. Chem., 17, 367 (1996).
19. N. Karasawa and W. A. Goddard III, J. Phys. Chem., 93, 7320 (1989).
20. D. L. Bish, Clays Clay Miner., 41, 738 (1993).
21. J. B. Dixon, In Minerals in Soil Environments, 2nd Ed. (Soil Science Society of America Book Series 1), J. B. Dixon and S. B. Weed, Eds., Soil Science Society of America, Madison, WI, 1989, p. 467.
22. J. H. Lee and S. Guggenheim, Am. Mineral., 66, 350 (1981).
23. K. D. Gibson and H. A. Scheraga, J. Phys. Chem., 99, 3765 (1995).
24. H. Mathisen, N. Norman, and B. F. Pedersen, Acta Chem. Scand., 21, 127 (1967).
25. S. Cohen, R. Powers, and R. Rudman, Acta Cryst., B35, 1670 (1979).
26. D. Hohlwein, W. Nägele, and W. Prandl, Acta Cryst., B35, 2975 (1979).
27. W. F. Spencer, W. J. Farmer, and W. A. Jury, Environ. Toxicol. Chem., 1, 17 (1982).
28. C. T. Chiou and T. D. Shoup, Environ. Sci. Technol., 19, 1196 (1985).
29. K.-U. Goss, Environ. Sci. Technol., 26, 2287 (1992).
30. K.-U. Goss and S. J. Eisenreich, Environ. Sci. Technol., 30, 2135 (1996).
31. W. P. Gates, B. J. Teppen, and P. M. Bertsch, Schriftenr. Angew. Geowiss., 1, 41 (1997).
32. D. M. C. MacEwan and M. J. Wilson, In Crystal Structures of Clay Minerals and Their X-Ray Identification, G. W. Brindley and G. Brown, Eds., Mineralogical Society, London, 1980, p. 197.
33. N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc., 111, 8551 (1989).
34. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian-94, Rev. B.3, Gaussian, Inc., Pittsburgh, PA, 1995.
35. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev., 88, 899 (1988).
36. F. J. Luque, M. Bachs, C. Alemán, and M. Orozco, J. Comput. Chem., 17, 806 (1996).
37. T. Fox, B. E. Thomas, M. McCarrick IV, and P. A. Kollman, J. Phys. Chem., 100, 10779 (1996).
38. H. J. Böhm and R. Ahlrichs, Mol. Phys., 54, 1261 (1985).
39. R. W. F. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, 1990, p. 438.
40. D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 73rd Ed., CRC Press, Boca Raton, FL, 1992.
41. A. K. Soper and M. G. Phillips, Chem. Phys., 107, 47 (1986).
42. R. Keren and I. Shainberg, Clays Clay Miner., 28, 204 (1980).
43. M. H. Fu, Z. Z. Zhang, and P. F. Low, Clays Clay Miner., 38, 485 (1990).