Multi-scale modelling for in silico screening of carbon-capture materials

27 sept 2012
14:00 – 14:30

Multi-scale modelling for in silico screening of carbon-capture materials

In this lecture an overview will be given of the research in Berkeley’s Energy Frontier Research Center (EFRC) related to carbon. In the EFRC the research aimed on developing new strategies and materials for selective gas capture and separation based on molecule-specific chemical interactions. In this lecture we will focus on the use of Metal Organic Frameworks (MOFs) for carbon capture. We will discuss experimental strategies to design novel MOFs which specific chemical functionality. We will also show how these experimental strategies are complemented with computational approaches that allow us to predict the performance of materials. We show how these strategies can be used to screen thousands of different materials to identify the best performing materials. These best performing materials for carbon capture are compared with the experimentally available structure.