Theoretical studies on VPI-5. 3. The MS-Q force field for aluminophosphate zeolites

Computational Materials Science

Volumn 14, Issue 1-4, 1999, Pages 135-137

  Kitao, Osamu ^a   Demiralp, Ersan ^b   Cagin, Tahir ^b   Dasgupta, Siddharth ^b   Mikami, Masuhiro ^a   Tanabe, Kazutoshi ^a   Goddard III, William A ^b  

^a NATL INST OF MAT AND CHEM RES   (Japan)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Aluminophosphate zeolite; Force field; Hydrophilicity

Indexed keywords

EID: 0000044936     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(98)00087-1     Document Type: Article

References (21)

1. S.T. Wilson, B.M. Lok, C.A. Messina, T.R. Cannan, E.M. Flanigen, J. Am. Chem. Soc. 104 (1982) 1146.
2. O. Kitao, K.E. Gubbins, Chem. Phys. Lett. 227 (1994) 545; J. Phys. Chem. 100 (1996) 12424; O. Kitao, M. Mikami, K. Tanabe, S. Ono, K.E. Gubbins, Recent research developments in physical chemistry 1 (1997) 281.
3. O. Kitao, K.E. Gubbins, Chem. Phys. Lett. 227 (1994) 545; J. Phys. Chem. 100 (1996) 12424; O. Kitao, M. Mikami, K. Tanabe, S. Ono, K.E. Gubbins, Recent research developments in physical chemistry 1 (1997) 281.
4. O. Kitao, K.E. Gubbins, Chem. Phys. Lett. 227 (1994) 545; J. Phys. Chem. 100 (1996) 12424; O. Kitao, M. Mikami, K. Tanabe, S. Ono, K.E. Gubbins, Recent research developments in physical chemistry 1 (1997) 281.
5. M.B. Kenny, K.S.W. Sing, C.R. Theocharis, J. Chem. Soc. Chem. Commun. (1991) 974.
6. L.B. McCusker, C. Baerlocher, E. Jahn, M. Bulow, Zeolite 11 (1991) 308.
7. C.E. Crowder, J.M. Graces, M.E. Davis, Adv. X-ray Anal. 32 (1988) 507.
8. M.E. Davis, C. Saldarriaga, C. Montes, J. Garces, C. Crowder, Nature 331 (1988) 698.
9. K. Kitaura, K. Morokuma, Int. J. Quantum Chem. 10 (1976) 325; T. Komatsuzaki, I. Ohmine, Chem. Phys. 180 (1994) 239.
10. K. Kitaura, K. Morokuma, Int. J. Quantum Chem. 10 (1976) 325; T. Komatsuzaki, I. Ohmine, Chem. Phys. 180 (1994) 239.
11. T. Cagin, E. Demiralp, W.A. Goddard, New interatomic potentials for silicas, MRS Spring 1977 Meeting Proceedings, p. 338; E. Demiralp, T. Cagin, N.T. Huff, W.A. Goddard, Proceedings XVIII International Congress on Glass, 1998, pp. 11-15.
12. T. Cagin, E. Demiralp, W.A. Goddard, New interatomic potentials for silicas, MRS Spring 1977 Meeting Proceedings, p. 338; E. Demiralp, T. Cagin, N.T. Huff, W.A. Goddard, Proceedings XVIII International Congress on Glass, 1998, pp. 11-15.
13. T. Cagin, E. Demiralp, W.A. Goddard III, MRS Symposium Series, Vol. 492, 1998, pp. 287-292; N.T. Huff, E. Demiralp, T. Cagin, W.A. Goddard III, Proceedings XVIII International Congress on Glass, 1998, pp. 61-66; E. Demiralp, T. Cagin, W.A. Goddard III, Phys. Rev. Lett., to appear.
14. T. Cagin, E. Demiralp, W.A. Goddard III, MRS Symposium Series, Vol. 492, 1998, pp. 287-292; N.T. Huff, E. Demiralp, T. Cagin, W.A. Goddard III, Proceedings XVIII International Congress on Glass, 1998, pp. 61-66; E. Demiralp, T. Cagin, W.A. Goddard III, Phys. Rev. Lett., to appear.
15. T. Cagin, E. Demiralp, W.A. Goddard III, MRS Symposium Series, Vol. 492, 1998, pp. 287-292; N.T. Huff, E. Demiralp, T. Cagin, W.A. Goddard III, Proceedings XVIII International Congress on Glass, 1998, pp. 61-66; E. Demiralp, T. Cagin, W.A. Goddard III, Phys. Rev. Lett., to appear.
16. A.K. Rappe, W.A. Goddard III, J. Phys. Chem. 95 (1991) 3358.
17. The optimization of the FF uses FFOPT 12 in conjunction with Cerius 2 13 and the MSC version of Polygraf 13.
18. S. Dasgupta, T.E. Yamasaki, W.A. Goddard III, J. Chem. Phys. 104 (1996) 2898.
19. Cerius 2 and Polygraf are from the Molecular Simulation Inc., San Diego, California.
20. B.W.H. van Beest, G.J. Kramer, R.A. van Santen, Phys. Rev. Lett. 64 (1990) 1955.
21. E. de Vos Burchart, H. van Bekkum, B. van de Graaf, E.T.C. Vogt, J. Chem. Soc. Faraday Trans 88 (1992) 1161.