HTR+: a novel algorithm for identifying type and polycrystal of gas hydrates

Area of Science:

• Materials Science
• Computational Chemistry
• Geophysics

Background:

• Gas hydrates are crucial in energy resources and climate.
• Understanding their micro/mesoscopic structures is key to their properties.
• Existing methods may lack efficiency or accuracy for complex systems.

Purpose of the Study:

• To develop and validate the Hierarchical Topology Ring (HTR+) algorithm.
• To accurately identify gas hydrate types, cage structures, and grain boundaries (GBs).
• To analyze hydrate structures during nucleation and growth.

Main Methods:

• Utilized molecular dynamics trajectories of polycrystalline hydrates.
• Applied the extended HTR+ algorithm for structural identification.
• Validated accuracy against known hydrate structures (sI, sII, sH).

Main Results:

• HTR+ accurately identifies sI, sII, and sH hydrate types, hydrate grains, and GBs.
• Clathrate cages at GBs and during hydrate formation/growth are recognized.
• The algorithm shows high efficiency, especially for large hydrate systems.

Conclusions:

• The HTR+ algorithm is a powerful tool for analyzing gas hydrate micro/mesoscopic structures.
• It enables a deeper understanding of gas hydrate formation mechanisms.
• Facilitates research into gas hydrate properties and behavior.