Simulating the Dehydroxylation Reaction in Smectite Models by Car–Parrinello-like–Born–Oppenheimer Molecular Dynamics and Metadynamics
2016
Muñoz-Santiburcio, Daniel | Hernández-Laguna, Alfonso | Sainz-Díaz, Claro Ignacio
The first step of a dehydroxylation reaction of a medium-charged dioctahedral smectite model is studied by means of ab initio molecular dynamics simulations. Combining the Car–Parrinello-like–Born–Oppenheimer molecular dynamics method with metadynamics, we find two previously proposed mechanisms (dubbed on-site and cross). We confirm the existence of an intermediate state where the tetrahedral structure is deformed, a feature that is also present in the final (semidehydroxylate) state of this reaction. This shows that the thermal transformations of phyllosilicates are more complex than often assumed, which will be relevant when elucidating the mechanisms of other transformations of these materials.
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