Garci'a-Sa'nchez, Almudena ; Ania, Conchi O. ; Parra, Jose B. ; Dubbeldam, David ; Vlugt, Thijs J. H. ; Krishna, Rajamani ; Calero, Sofia (2009) Transferable force field for carbon dioxide adsorption in zeolites The Journal of Physical Chemistry C, 113 (20). pp. 8814-8820. ISSN 0022-3654
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp810871f
Related URL: http://dx.doi.org/10.1021/jp810871f
Abstract
We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in a variety of zeolites with different topologies and compositions. The force field parameters were obtained by fitting to our own experimental data and validated with available data taken from the literature. The novelty of this force field is that it is fully transferable between different zeolite framework types, and therefore, it is applicable to all possible Si/Al ratios (with sodium as extra-framework cation) and for the first time affording the prediction of topology-specific and chemical composition-specific adsorption properties.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 65338 |
| Deposited On: | 17 Oct 2011 03:29 |
| Last Modified: | 17 Oct 2011 03:29 |
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