Computational Carbon Capture

February 15, 2013

This meeting will take place in person at Columbia University & via Webex for remote participants.

Speaker: Professor Berend Smit
Co-Director of Energy Frontier Research Center
Department of Chemical and Biomolecular Engineering, University of California, Berkeley


In this presentation, we describe how computational techniques can be used to screen materials for carbon capture. Our starting point is the question "how to define the optimal material". We introduce the concept of parasitic energy as a metric to compare different materials; the best material is the material that minimizes the loss of efficiency of a power plant. To compute this parasitic energy, one needs information on the mixture isotherms of the various components of flue gasses.

In this presentation we focus on the question how one can accurately compute these adsorption isotherms using molecular simulation techniques for materials for which experimental data is lacking, or for materials that have not yet been synthesized.

The WebEx presentation will be available at following the event.