Konstantin Kudin | Department of Chemistry and Princeton Institute for Science and Technology of Materials (PRISM), Princeton University

Thursday March 1, 4:30 PM | Research 1 Room 301

Using ab initio methods to study nanosystems and liquid water

Ab initio approaches based on the Density Functional theory have become a very powerful scientific tool. They enable one to study on a computer both known and not synthesized yet structures and materials with great accuracy and reliability. Some of the most exciting features of the ab initio techniques is their ability to provide data that is often complementary to the experimental measurements, and lead to a more complete understanding of the system under study. In my talk I will first focus on how ab initio approaches reveal a multitude of properties of carbon nanotubes. Then I will discuss the insights gained on the behaviour of functionalized graphene sheets, and how oxidation is capable to tear apart the strong carbon-carbon bond network of a graphene sheet. Finally, ab initio molecular dynamics results on liquid water structure with a hydroxide ion near hydrophobic surfaces will be presented. Armed with the knowledge gained by these simulations, I will give a compelling explanation for the puzzling observation that water-hydrophobic interaces (such as water-teflon) carry a negative charge.