Liquid Water and Interfacial, Cubic, and Hexagonal Ice Classification through Eclipsed and Staggered Conformation...

Area of Science:

• Materials Science
• Computational Chemistry
• Physical Chemistry

Background:

• Distinguishing between different ice polymorphs and water structures is crucial for understanding phase transitions and nucleation processes.
• Existing methods often struggle to differentiate between various ice structures, especially in complex or imperfect systems.

Purpose of the Study:

• To develop a novel, robust, and versatile method for recognizing diverse water and ice structures in atomistic and coarse-grained simulations.
• To enable precise discrimination between liquid water, cubic ice (ice Ic), hexagonal ice (ice Ih), clathrate hydrates, and interfacial ice structures.

Main Methods:

• A template matching algorithm utilizing two matrices representing staggered and eclipsed conformations.
• The method is designed to be rotationally invariant and robust against structural imperfections.
• Tunable sensitivity allows for adaptation to different research applications.

Main Results:

• Successfully recognized liquid water, ice Ic, ice Ih, clathrate hydrates, and various interfacial structures.
• Demonstrated high robustness against imperfections in simulated ice.
• Effectively discriminated between cubic, hexagonal, clathrate, mixed, and interfacial ice types.

Conclusions:

• The proposed template matching method offers a significant advancement in analyzing water and ice structures in simulations.
• Its ability to differentiate complex ice phases makes it ideal for studying heterogeneous ice nucleation and other complex interfacial phenomena.