Unraveling aqueous alcohol freezing: new theoretical tools from graph theory to extract molecular processes in MD simulations.

Ice clouds in the upper troposphere are crucial for regulating Earth's climate by affecting stratospheric humidity and the global radiative balance. A key aspect of cloud formation is heterogeneous ice nucleation, influenced by the surface properties of aerosol particles, particularly those with chemical groups capable of hydrogen bonding with water. Short-chained alcohols, such as 1-pentanol and 3-hexanol, which readily accumulate at the liquid-vapor interface, are of particular interest due to their potential impact on ice nucleation, despite their role in freezing processes being underexplored.