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Programme

2.30pm – 3.10pm – Talks from PhD/Postdoc researchers in the department (titles TBC)
3.10m – 4.10pm – Lecture from Professor Bhavik R. Bakshi
4.10pm – 5.00pm – Drinks reception

Abstract

The attractive feature of Metal Organic Frameworks (MOFs) is that by changing the ligand and/or metal, they can be chemically tuned to perform optimally for a given application. This unique chemical tunability allows us to tailor-make materials that are optimal for a given application. The promise of finding just the right material seems remote however: because of practical limitations we can only ever synthesize, characterize, and test a tiny fraction of all possible materials. To take full advantage of this development, therefore, we need to develop alternative techniques, collectively referred to as Materials Genomics, to rapidly screen large numbers of materials and obtain fundamental insights into the chemical nature of the ideal material for a given application.

These computational materials genomics initiatives have been so successful that we have created a new problem: what to do with so much data? In this presentation we will discuss different computational strategies to deal with a large amount of data. We illustrate on the use of these strategies by addressing the following questions: How the find the best material for a given application? How to find materials with similar pore shape? How to design a material that optimally binds CO2? And, what can we learn from failed experiments?

Biography

Professor Berend Smit is Full Professor of Chemical Engineering at the School of Basic Sciences..Berend Smit received an MSc in Chemical Engineering in 1987 and an MSc in Physics both from the Technical University in Delft (the Netherlands). He received in 1990 cum laude PhD in Chemistry from Utrecht University (the Netherlands). He was a (senior) Research Physicists at Shell Research from 1988-1997, Professor of Computational Chemistry at the University of Amsterdam (the Netherlands) 1997-2007. In 2004 Berend Smit was elected Director of the European Center of Atomic and Molecular Computations (CECAM) Lyon France. In 2007 he was appointed Professor of Chemical Engineering and Chemistry at U.C. Berkeley and Faculty Chemist at Materials Sciences Division, Lawrence Berkeley National Laboratory.Since July 2014 he is   full professor at EPFL.Berend Smit’s research focuses on the application and development of novel molecular simulation techniques, with emphasis on energy related applications. Together with Daan Frenkel he wrote the textbook Understanding Molecular Simulations and together with Jeff Reimer, Curt Oldenburg, and Ian Bourg the textbook Introduction to Carbon Capture and Sequestration.

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