Molecular simulation of materials for energy applications: how insight on the molecular level helps to create better materials

When?

Thursday 2 June 2011, 13:00

Where?

02ATI02

Open to:

Staff, Students

Speaker:

Dr Tina Duren, Institute of Material & Processes, School of Engineering, University of Edinburgh

Molecular simulation is evolving more and more into a complementary tool to experiments that allows not only predictions of macroscopic properties but also provides insight on the molecular level that is not easily accessible from experiments. Molecular simulation allows to study in detail how the properties of a material on the molecular level influence its macroscopic performance.

We are interested in porous materials for adsorption applications i.e. materials with large internal surface areas that can be used for gas storage or separation. In this talk, I will concentrate on two applications, hydrogen storage and CO2 capture from flue gases, and show how we use molecular simulation to carefully characterise the porous materials, understand the fundamentals of the adsorption processes and ultimately guide the synthesis of better materials.