Experimentally consistent atomistic modeling of bulk and local structure in liquids and disordered materials by empirical potential structure refinement

Pure and Applied Chemistry

Volumn 80, Issue 6, 2008, Pages 1211-1227

  Bowron, Daniel T ^a  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

Atomistic modeling; EXAFS spectroscopy; Glass structure; Neutron scattering; Solution structure; X ray scattering

Indexed keywords

EID: 47549100636     PISSN: 00334545     EISSN: None     Source Type: Journal    
DOI: 10.1351/pac200880061211     Document Type: Conference Paper

References (29)

1. E. Buncel, R. Stairs, H. Wilson. The Role of the Solvent in Chemical Reactions, Oxford University Press, Oxford (2003).
2. A. J. Ikushima, T. Fujiwara, K. Saito. Appl. Phys. Rev. 88, 1201 (2000).
3. N. E. Cusack. The Physics of Structurally Disordered Matter, Adam Hilger, Bristol (1987).
4. R. L. McGreevy. J. Phys. Condens. Matter 13, R877 (2001).
5. A. K. Soper. Chem. Phys. 202, 298 (1996).
6. A. K. Soper. Phys. Rev. B 72, 104204 (2005).
7. M. P. Allen, D. J. Tildesley. Computer Simulation of Liquids, Clarendon Press, Oxford (1987).
8. A. K. Soper. Mol. Phys. 99, 1503 (2001).
9. A. K. Soper, W. S. Howells, A. C. Hannon. ATLAS - Analysis of Time-of-Flight Diffraction Data from Liquid and Amorphous Samples; Rutherford Appleton Laboratory Report, RAL 89-046 (1989).
10. J. E. Enderby, D. M. North, P. A. Egelstaff. Philos. Mag. 14, 961 (1966).
11. J. L. Finney, A. K. Soper. Chem. Soc. Rev. 23, 1 (1994).
12. B. E. Warren. X-ray Diffraction, Dover, New York (1990).
13. A. Filipponi, A. Di Cicco, C. R. Natoli. Phys. Rev. B 52, 15122 (1995).
14. A. Filipponi. J. Phys. Condens. Matter 6, 8415 (1994).
15. A. Filipponi. J. Phys. Condens. Matter 13, R23 (2001).
16. G. Ferlat, J.-C. Soetens, A. San Miguel, P. A. Bopp. J. Phys. Condens. Matter 17, S145 (2005).
17. A. L. Ankudinov, B. Ravel, J. J. Rehr, S. D. Conradson. Phys. Rev. B 58, 7565 (1998).
18. A. H. Narten. J. Chem. Phys. 56, 1185 (1972).
19. L. Comez, A. Di Cicco, J.-P. Itié, A. Polian. Phys. Rev. B 65, 014114 (2001).
20. R. L. Mozzi, B. E. Warren. J. Appl. Crystallogr. 2, 164 (1969).
21. G. N. Greaves, A. Fontaine, P. Lagarde, D. Raoux, S. J. Gurman. Nature 293, 611 (1981).
22. J. Stöhr, L. Johansson, I. Lindau, P. Pianetta. Phys. Rev. B 20, 664 (1979).
23. D. T. Bowron, S. Díaz-Moreno. J. Phys. Chem. B 111, 11397 (2007).
24. A. K. Soper. Chem. Phys. 258, 121 (2000).
25. S. Díaz-Moreno, A. Muñoz-Paez, J. Chaboy. J. Phys. Chem. A 104, 1278 (2000).
26. H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma. J. Phys. Chem. 91, 6269 (1987).
27. T. Ikeda, M. Hirata, T. Kimura. J. Chem. Phys. 122, 024510 (2005).
28. P. H. Fuoss, P. Eisenberger, W. K. Warburton, A. Bienenstock. Phys. Rev. Lett. 46, 1537 (1981).
29. S. Ramos. "Resonant X-ray Scattering Studies of Concentrated Aqueous Solutions", Ph.D. thesis, University of Bristol, UK (2001).