N. Uras-Aytemiz’s research has been focused on the simulation of strong acids, i.e. HCl, HNO3, etc., in different solvating environments and the ab initio molecular dynamics of the interactions of small molecules with cold water clusters and ice.
In the last decade, her researches have mostly focused both experimentally (collaboration with J. Paul Devlin @ Oklahoma State University) and computationally on the clathrate hydrates. The experimental part is on the instant formation of gas-hydrate aerosols from all-vapor pre-mixtures of water with gases; mixtures that include small ether molecules, NH3, etc., that occupy the large hydrate cages and also act as formation catalysts.
Work consisting of quantum mechanical calculations and ab initio molecular dynamics have been conducted to understand the formation mechanism of clathrate hydrates in the presence of catalyst molecules used in the all-vapor approach.

For more information, please visit the publications page.