A computational chemical study of penetration and displacement of water films near mineral surfaces

Geochemical Transactions

Volumn 2, Issue , 2001, Pages 35-44

  van Duin, Adri C T ^a   Larter, Steve R ^a  

^a NEWCASTLE UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTION; MINERALOGY; SURFACE LAYER; WATER-ROCK INTERACTION;

EID: 0003217056     PISSN: 14674866     EISSN: None     Source Type: Journal    
DOI: 10.1039/b105078h     Document Type: Article

References (24)

1. M. Alexander, Environ. Sci. Technol., 1995, 29, 2713.
2. J. D. Kubicki, M. J. Itoh, L. M. Schroeter and S. E. Apitz, Environ. Sci. Technol., 1997, 31, 1151.
3. O. Sieskind, G. Joly and P. Albrecht, Geochim. Cosmochim. Acta, 1979, 43, 1675.
4. W. G. Anderson, J. Pet. Technol., 1986, 1125.
5. B. Nagy, Geochim. Cosmochim. Acta, 1960, 42, 77-95.
6. B. M. Krooss, L. Brothers and M. H. Engel, in Petroleum migration: special publication of the Geological Society, ed. W. A. England and A. J. Fleet, the Geological Society, London, 1991, vol. 59, p. 149.
7. S. R. Larter, B. F. J. Bowler, M. Li, M. Chen, D. Brincat, B. Bennett, K. Noke, P. Donohoe, D. Simmons, M. Kohnen, J. Allan, N. Telnaes and I. Horstad, Nature, 1996, 383, 593.
8. R. H. Worden, N. H. Oxtoby and P. C. Smalley, Pet. Geosci., 1998, 4, 129.
9. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
10. D. Frenkel and B. Smit, Understanding molecular simulation, Academic Press, San Diego, 1996.
11. P. Taylor, S. R. Larter, D. M. Jones, J. Dale and I. Horstad, Geochim. Cosmochim. Acta, 1997, 61, 1899.
12. S. R. Larter, B. Bowler, E. Clarke, C. Wilson, B. Moffat, B. Bennett, G. Yardley and D. Carruthers, Geochem. Trans., 2000, 9.
13. W. J. Mortier, S. K. Ghosh and S. Shankar, J. Am. Chem. Soc., 1986, 108, 4315.
14. S. L. Njo, J. Fan and B. van de Graaf, J. Mol. Catal. A: Chem., 1998, 134, 79.
15. W. D. Cornell, P. Cieplak, C. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell and P. A. Kollman, J. Am. Chem. Soc., 1995, 117, 5179.
16. E. Demiralp, T. Çagin and W. A. Goddard III, Phys. Rev. Lett., 1999, 82, 1708.
17. D. J. Tobias and M. L. Klein, J. Phys. Chem., 1996, 100, 6637.
18. S. E. DeBolt and P. A. Kollman, J. Am. Chem. Soc., 1995, 117, 5316-5340.
19. W. L. Jorgensen, J. Chandrasekhar and J. D. Madura, J. Chem. Phys., 1983, 79, 926935.
20. B. van de Graaf and J. M. A. Baas, J. Comput. Chem., 1984, 5, 314.
21. H. J. C. Berendsen, J. P. M. Postma and W. F. van Gunsteren, J. Chem. Phys., 1984, 81, 3684.
22. H. C. Andersen, J. Comput. Phys., 1983, 52, 24.
23. E. de Vos Burchart, PhD Thesis, Delft University of Technology, the Netherlands, 1992.
24. K. Bjørlykke, M. Ramm and G. C. Saigal, Geol. Rundsch., 1989, 78, 243-268.