Modelling of hydrated ca-rich zeolites

Molecular Simulation

Volumn 28, Issue 6-7, 2002, Pages 649-661

  Lewis, Dewi W ^a   Ruiz Salvador, A Rabdel ^b   Almora Barrios, Neyvis ^b   Gómez, Ariel ^b   Mistry, Manisha ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF HAVANA   (Cuba)

Author keywords

Gismondine; Goosecreekite; Hydration; Modelling; Natural zeolites

Indexed keywords

ALUMINUM; CALCIUM; COMPLEXATION; COMPUTER SIMULATION; DEHYDRATION; HYDRATION; WATER;

GISMONDINE; GOOSECREEKITE; MODELING; NATURAL ZEOLITES;

ZEOLITES;

EID: 0037947902     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020210871     Document Type: Conference Paper

References (21)

1. Catlow, C.R.A. (ed.) (1992) Modelling of Structure and Reactivity in Zeolites (Academic Press, London).
2. Faux, D.A. (1999) "Molecular dynamics studies of hydrated zeolite 4A", J. Phys. Chem. B 103, 7803.
3. +-zeolite-4A", J. Phys. Chem. B 101, 1762.
4. Hill, J.R., Minihan, A.R., Wimmer, E. and Adams, C.J. (2000) "Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP", Phys. Chem. Chem. Phys. 2, 4255.
5. Channon, Y.M., Catlow, C.R.A., Gorman, A.M. and Jackson, R.A. (1998) "Grand canonical Monte Carlo investigation of water adsorption in heulandite-type zeolites", Microp. Mesop. Mater. 102, 4045.
6. O'Connor, D., Barnes, P., Bates, D.R. and Lander, D.F. (1998) "A hydration-controlled nanovalve in a zeolite?", Chem. Commun., 2527.
7. Ruiz-Salvador, A.R., Lewis, D.W., Rubayo-Soneira, J., Rodríguez-Fuentes, G., Sierra, L.R. and Catlow, C.R.A. (1998) "Aluminium distribution in low Si/Al zeolites: dehydrated Na-Clinoptilolite", J. Phys. Chem. B 102, 8417.
8. Ruiz-Salvador, A.R., Gómez, A., Lewis, D.W., Rodríguez-Fuentes, G. and Montero, L. (1999) "Silicon-aluminium distribution in dehydrated Ca-Heulandite", Phys. Chem. Chem. Phys. 1, 1679.
9. Ruiz-Salvador, A.R., Gómez, A., Lewis, D.W., Catlow, C.R.A., Rodríguez-Albelo, L.M., Montero, L. and Rodríguez-Fuentes, G. (2000) "Clinoptilolite-heulandite polymorphism: structural features from computer simulation", Phys. Chem. Chem. Phys. 8, 1803.
10. 2+ from municipal wastewater", App. Radiation Isotopes 50, 655.
11. Lam, A., Sierra, L.R., Rojas, G., Rivera, A., Rodríguez, G. and Motero, L. (1998) "Theoretical study of the physical adsorption of aspirin on natural clinoptilolite", Microp. Mesop. Mater. 23, 247.
12. de Leeuw, N.H. and Parker, S.C. (1998) "Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water", Phys. Rev. B 58, 13901.
13. de Leeuw, N.H. and Parker, S.C. (1999) "Effect of chemisorption and physisorption of water on the surface structure and stability of alpha-alumina", J. Am. Ceram. Soc. 82, 3209.
14. Gale, J.D. (1997) "GULP: A computer program for the symmetry-adapted simulation of solids", J. Chem. Soc. Faraday Trans. 93, 629.
15. Jackson, R.A. and Catlow, C.R.A. (1988) "Computer Simulation Studies of Zeolite Structure", Molec. Sim. 1, 207.
16. Vezzalini, G. and Quartieri, S. (1993) "Structural modifications induced by dehydration in the zeolite gismondine", Zeolites 13, 34.
17. Vezzalini, G., Alberti, A., Sani, A. and Triscari, M. (1999) "The dehydration process in amicite", Microp. Mesop. Mater. 31, 253.
18. 2 (1998) version 4.0, Molecular Simulations Inc, San Diego, 1998.
19. 2O. Am. Mineral 71, 1494.
20. Almora-Barrios, N., Gómez, A., Ruiz-Salvador, A.R., Mistry, M. and Lewis, D.W. (2001) "Understanding Si-Al distributions in Al-rich zeolites: the role of water in determining the structure of Goosecreekite", Chem. Commun., 531.
21. Dunn, P.J., Precor, D.R., Newberry, N. and Ramik, R.A. (1980) "Goosecreekite, a new calcium aluminium silicate hydrate possibly related to brewsterite and epistilbite", Canadian Mineralogist 18, 323.