Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations

Faraday Discussions, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 29, 2024

Ice clouds in the upper troposphere are crucial for regulating Earth's climate by affecting stratospheric humidity and global radiative balance. A key aspect of cloud formation is heterogeneous ice nucleation, influenced surface properties aerosol particles, particularly those with chemical groups capable hydrogen bonding water. Short-chained alcohols, such as 1-pentanol 3-hexanol, which readily accumulate at liquid-vapor interface, particular interest due to their potential impact on despite role freezing processes being underexplored. To address this gap, molecular dynamics (MD) simulations combined topological graph analysis (GT) were used investigate onset water-alcohol temperatures ranging from 283 K 192 K. Both macroscopic properties, like tension solubility, microscopic including incorporation alcohols within 2D-film water, analyzed. The results indicate that adsorbed films 3-hexanol significantly influence freezing, forming more organized efficiently packed layers compared thus reducing effectively. novel application based representation intra- inter-molecular interactions a revealed insertion alcohol molecules into collective hydrogen-bonded 2D network water surface, promoting enhanced six-membered H-bonded rings lower temperatures. This effect was pronounced 1-pentanol, proved efficient than facilitating creation ice-like structures-a critical precursor formation. These findings offer valuable insights governing significant implications understanding science dynamics.

Language: Английский

Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 27(3), P. 1298 - 1309

Published: Oct. 17, 2024

Some of our recent developments and applications algorithmic graph theory for extracting the physical chemical properties materials from molecular dynamics simulations are presented.

Language: Английский