The Effect of Alkaline Cations on the Intercalation of Carbon Dioxide in Sepiolite Minerals: A Molecular Dynamics Investigation
The ability of the sepiolite mineral to intercalate CO2 molecules inside its channels in the presence of different alkaline cations (K+, Na+, and Li+) has been studied by classical molecular dynamics simulations. Starting from an alkaline-free sepiolite crystalline model, we built three models with...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2018-03-01
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| Series: | Frontiers in Materials |
| Subjects: | |
| Online Access: | http://journal.frontiersin.org/article/10.3389/fmats.2018.00012/full |