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Stability of multi-cage water structures.
1Earth Cryosphere Institute, Tyumen Scientific Centre SB RAS, Tyumen 625026, Malygina 86, Russian Federation. mikhail.v.kirov@gmail.com.
Physical Chemistry Chemical Physics : PCCP
|May 12, 2025
Summary
The strong and weak effective bond (SWEB) model accurately predicts water cluster stability by analyzing hydrogen bond networks. This method is effective for studying complex clathrate-like structures using advanced computational techniques.
Area of Science:
- Computational chemistry
- Materials science
- Physical chemistry
Background:
- Accurate water cluster property calculations necessitate advanced quantum-chemical methods.
- Relative stability of water cluster configurations depends on specific hydrogen bond directions and few structural parameters.
Purpose of the Study:
- To investigate the stability of multi-cage clathrate-like structures.
- To apply the strong and weak effective bond (SWEB) model and combinatorial optimization methods to these structures.
Main Methods:
- Utilizing the strong and weak effective bond (SWEB) model to estimate energy based on preferred hydrogen bond interactions and neighbor interactions.
- Employing discrete structural optimization guided by the SWEB model.
- Using the flexible non-additive AMOEBA potential for energy estimation of diverse proton configurations.
Main Results:
- The SWEB model identifies classes of configurations with the maximum number of preferred hydrogen bonds.
- Demonstrated applicability of the SWEB model beyond polyhedral water clusters to other regular systems.
- Successfully applied the SWEB model and combinatorial optimization to study multi-cage clathrate-like structures.
Conclusions:
- The SWEB model provides a robust framework for analyzing the stability of complex water-based structures.
- Computational methods like SWEB and AMOEBA are crucial for understanding hydrogen bond networks in clathrate-like systems.
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