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Molecular simulations

Force fields for carbon capture

Force fields have been generated that enable accurate simulations of interactions occurring between CO2 molecules and metal–organic frameworks featuring 'open' metal sites, which are promising for carbon capture applications.

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Figure 1: Coordinatively unsaturated sites of metal–organic framework are relatively attractive compared with fully coordinated sites.

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Correspondence to Rachel B. Getman.

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Getman, R. Force fields for carbon capture. Nature Chem 4, 777–778 (2012). https://doi.org/10.1038/nchem.1461

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