Michele Parinello

 (IIT Genoa, Italy)

Michele Parrinello has been full Professor of Computational Science at ETH Zurich since July 2001. Until March 2003 he was Director of the Swiss Center for Scientific Computing (CSCS) in Manno and is now with the Italian Institute of Technology in Genoa, Italy as Senior Researcher - Principal Investigator: Atomistic Simulations.

Born in Messina, Italy, in 1945, he obtained his degree in physics in 1968 from Bologna, Italy. Prior to joining ETH, he was Director at the Max Planck Institute for Solid State Research in Stuttgart, Germany, and previous positions include research staff member at the IBM Research Laboratory in Zurich, Switzerland, and full professor at SISSA, Trieste, Italy. He is a former Member of ICTP's Scientific Council.

Parrinello'​s scientific interests are strongly interdisciplinary and include the study of complex chemical reactions, hydrogen-​bonded systems, catalysis and materials science. Together with Roberto Car he introduced the ab-​initio molecular dynamics method, which he is still developing and applying. This method, which goes under the name of Car-​Parrinello method, represents the beginning of a new field and has dramatically influenced the field of electronic structure calculations for solids, liquids and molecules. For his research he has been awarded numerous prizes, including the 2001 Award in Theoretical Chemistry of the American Chemical Society, the 1995 Rahman prize of the American Physical Society and the 1990 Hewlett-​Packard Europhysics prize. He is an External Scientific Member of the Max Planck Institute for Solid State Research, a Fellow of the American Physical Society and a Member of the International Academy of Quantum Molecular Science and of the Berlin-​Brandenburgische Akademie der Wissenschaften.

Abstract:
Catalysis is at the heart of chemical science and is key to the development of an environmentally friendly chemical industry, yet the workings of many key industrial heterogeneous processes like the Haber-Bosch production of ammonia are poorly understood. This is the result of a gap that has so far existed between the low temperature regime at which experiments and theoretical investigations have been feasible and the high temperature and high pressure operando conditions. This gap is being closed more slowly by experiments and more quickly by theory. Progress in theory has been fueled by the application of machine learning methods to ab-initio-like molecular dynamics simulations. These simulations have revealed a very complex behavior in which the presence of the reagents modifies not only the surface structure but sometimes also the bulk. An industrial catalyst is not just a support for active sites but is transformed by temperature and reagents into a highly fluctuating state of matter in which active sites are continuously formed and destroyed, thus avoiding poisoning. We shall also review from a personal perspective the complex and long pathway that has enabled addressing such a complex problem.
 

 

The Colloquium will be livestreamed at:
http://ictp.it/livestream

The Colloquium is part of the Conference on Frontiers in Atomistic Simulations: from Physics to Chemistry and Biology programme, see link, 
https://indico.ictp.it/event/10863/