Metabasin dynamics and local structure in supercooled water

Area of Science:

• Physical Chemistry
• Computational Physics
• Materials Science

Background:

• Supercooled water exhibits complex dynamics crucial for understanding its unique properties.
• Investigating the movement and arrangement of water molecules is essential for various scientific fields.

Purpose of the Study:

• To explore the dynamics of supercooled water using the distance matrix method.
• To identify and characterize the cooperative motion of particles during structural relaxation.

Main Methods:

• Employed the distance matrix method to analyze molecular configurations.
• Identified metabasins as regions of configuration space with local minima.
• Analyzed particle dynamics and coordination numbers.

Main Results:

• Observed that supercooled water dynamics involve exploring distinct metabasins and transitioning between them.
• Metabasin transition times are comparable to structural relaxation times, indicating their importance.
• Rapid diffusional jumps of dynamically correlated particle clusters accompany metabasin transitions.
• Mobile particles, often with coordination numbers > 4, are located in distorted tetrahedral hydrogen bond network regions.

Conclusions:

• Metabasin transitions are significant events in the long-time dynamics of supercooled water.
• Cooperative particle clusters act as the primary units responsible for density relaxation.
• The study provides insights into the molecular mechanisms governing supercooled water behavior.