New all-atom force field for molecular dynamics simulation of an AlPO(4)-34 molecular sieve
A force field of the triclinic framework of AlPO(4)-34, important in methanol-hydrocarbon conversion reactions, was developed using an empirical potential function. Molecular dynamics simulation of an AlPO(4)-34 triclinic framework segment of 1216 atoms, containing the template molecules isopropylam...
| Publié dans: | Journal of computational chemistry. - 1984. - 29(2008), 1 vom: 15. Jan., Seite 122-9 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2008
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |