Interatomic potentials for zeolites. Derivation of an ab-initio shell model potential

K. Boer, de, A.P.J. Jansen, R.A. Santen, van

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Samenvatting

A new method has been developed for deriving parameters for the shell model of silica polymorphs. All parameters for the shell model are derived in a self-consistent way from ab-initio potential energy surfaces, polarizabilities, and dipole moments of small clusters. This yields an ab-initio partial-charge-shell model potential
Originele taal-2Engels
TitelZeolites and related microporous materials: state of the art 1994 : proceedings of the 10th International Zeolite Conference, Garmisch-Partenkirchen, Germany, July 17 - 22, 1994
RedacteurenJ. Weitkamp, H. Karge, H. Pfeifer, W. Hölderich
Plaats van productieAmsterdam
UitgeverijElsevier
Pagina's2083-2087
ISBN van geprinte versie0-444-81847-2
DOI's
StatusGepubliceerd - 1994
Evenementconference; IZC: International Zeolite Conference ; 10 (Garmisch-Partenkirchen) : 1994.07.17-22; 1994-07-17; 1994-07-22 -
Duur: 17 jul 199422 jul 1994

Publicatie series

NaamStudies in Surface Science and Catalysis
Volume84
ISSN van geprinte versie0167-2991

Congres

Congresconference; IZC: International Zeolite Conference ; 10 (Garmisch-Partenkirchen) : 1994.07.17-22; 1994-07-17; 1994-07-22
Periode17/07/9422/07/94
AnderIZC: International Zeolite Conference ; 10 (Garmisch-Partenkirchen) : 1994.07.17-22

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  • Citeer dit

    Boer, de, K., Jansen, A. P. J., & Santen, van, R. A. (1994). Interatomic potentials for zeolites. Derivation of an ab-initio shell model potential. In J. Weitkamp, H. Karge, H. Pfeifer, & W. Hölderich (editors), Zeolites and related microporous materials: state of the art 1994 : proceedings of the 10th International Zeolite Conference, Garmisch-Partenkirchen, Germany, July 17 - 22, 1994 (blz. 2083-2087). (Studies in Surface Science and Catalysis; Vol. 84). Elsevier. https://doi.org/10.1016/S0167-2991(08)63769-6