Hydration of calcium oxide surface predicted by reactive force field molecular dynamics
In this work, we present the parametrization of Ca-O/H interactions within the reactive force field ReaxFF, and its application to study the hydration of calcium oxide surface. The force field has been fitted using density functional theory calculations on gas phase calcium-water clusters, calcium o...
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Détails bibliographiques
| Publié dans: | Langmuir : the ACS journal of surfaces and colloids. - 1985. - 28(2012), 9 vom: 06. März, Seite 4187-97
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| Auteur principal: |
Manzano, Hegoi
(Auteur) |
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| Autres auteurs: |
Pellenq, Roland J M,
Ulm, Franz-Josef,
Buehler, Markus J,
van Duin, Adri C T |
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| Format: | Article en ligne
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| Langue: | English |
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| Publié: |
2012
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| Accès à la collection: | Langmuir : the ACS journal of surfaces and colloids
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| Sujets: | Journal Article |
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