We have developed a computational approach to rank adsorbents for their performance in Carbon Capture. This ranking is based on the parasitic load a separation using this material would have on a power plant. We show how molecular simulations can be used to efficiently calculate all the required thermodynamic data. Using this analysis, we have screened hundreds of thousands of zeolite and ZIF structures and identified many different structures that have the potential to reduce the parasitic energy of CCS by 30-40% compared to near-term technologies.

In silico screening of carbon capture materials

243rd National Meeting (2012)

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