Understanding complex chemical and physical systems at the molecular level is one of the major challenges in science and technology today. Auguste Comte (French philosopher, 1798-1857) said: "Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry [ ... and will lead to] a rapid and widespread degeneration of that science." We do not share this view − in contrast, computer simulations based on a variety of mathematical methods have become an indispensible tool to help solve complex chemical problems for the design of molecules and materials with tailored properties.
Surface chemistry is one such area. Almost all chemical reactions of importance in our daily lives occur at surfaces and interfaces. Some 60-70% of all products of the chemical industries is produced with the help of catalytic reactions on solid surfaces. At the same time catalysis plays a big role in environmental chemistry: hydrogen production for fuel cells and vehicle emission control are two particularly challenging examples in the context of clean energy. Theoretical calculations in the field of surface chemistry are important because it is generally very difficult to determine from experiment exactly which constellation of atoms form the most active surface sites. In fact, many solid surfaces are hydroxylated (−OH) under normal conditions. This affects the surface's biocompatibility, its stability and its catalytic activity. We use large-scale computer simulations to find out how molecules interact with metal oxide catalyst surfaces, how to tune the electronic structure by adding dopants, and how water molecules split and hydrogen-bond on the metal oxide surfaces. Kersti’s lecture will discuss some of these challenges.
A get-together will be held afterwards with something to eat and drink.
Welcome to apply latest October 10 to helenal@admin.kth.se (late registrations will be accepted if seats are still available)
