An Extension of the Consistent Valence Force Field (CVFF) with the Aim to Simulate the Structures of Vanadium Phosphorus Oxides and the Adsorption of n-Butane and of 1-Butene on their Crystal Planes
✍ Scribed by Friedrich Ritschl; Martin Fait; Klaus Fiedler; Jutta E. H. Köhler; Bernd Kubias; Manfred Meisel
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- German
- Weight
- 720 KB
- Volume
- 628
- Category
- Article
- ISSN
- 0372-7874
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✦ Synopsis
A specific force field of Consistent Valence Force Field type was developed with the aim to simulate the structures of catalysts of vanadium phosphorus oxide type and the reversible adsorption of organic compounds on specific crystallographic planes of such catalysts by molecular modeling. The appropriate parameters were derived for the bonded (stretching, bending, and torsional deformations) and nonbonded (attractive and repulsive van der Waals and Coulomb forces) atomic interactions for VϪO and PϪO bonds in typical fragments of these catalysts with the vanadium atom in the oxidation state IV. The parameters for bonded interactions were computed from Hessian matrices, supplied by the program DMol for performing Density Functional Theory, by means of a program for non-linear regression. The DMol program was applied to energy minimize structures of known vanadium phosphorus oxides, which were compared with
Eine Erweiterung des Kraftfeldes "Consistent Valence Force Field" (CVFF) für die Simulation von Vanadium Phosphoroxid-Strukturen und der Adsorption von n-Butan und 1-Buten an ihren Kristallflächen
Inhaltsübersicht. Es wurde eine Erweiterung des bekannten Kraftfeldes vom Typ CVFF für Molecular Modeling mit Festkörperstrukturen von Katalysatoren vom Vanadiumphosphoroxid-Typ mit Vanadium im Oxidationszustand IV und für die Simulation der Adsorption von organischen Molekülen an ausgewählten Kristallflächen erarbeitet. Die notwendigen Parameter für die sog. bonded (stretching-, bending-und Torsions-Deformationen) und für die sog. nonbonded Wechselwirkungen (van der Waals-und Coulomb-Wechselwirkungen) in VϪO-, PϪO-und OϪH-Gruppen in typischen Fragmenten solcher Katalysatoren wurden abgeleitet. Hesse