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THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY AND SIMULATION OF MATERIALS
It’s all about energy! The impact of theory and computation
Professor Giulia Galli, University of California, Davis
We will discuss several problems involved in understanding and controlling energy conversion processes, including solar, photo-electrochemical and thermoelectric energy conversion. Using examples from our recent studies based on ab initio and atomistic simulations, we will discuss two intertwined issues: what is the impact of theory and computation on energy related problems? How do we take up the challenge of building much needed tighter connections between theory and experiment?
Computational Carbon Capture
Professor Berend Smit, 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 need 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.