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Configurational entropy of hydrogen-disordered ice polymorphs
Carlos P Herrero1, Rafael Ramírez1
1Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas (CSIC), Campus de Cantoblanco, 28049 Madrid, Spain.
The Journal of Chemical Physics
|June 23, 2014
Summary
This study calculates the configurational entropy for various hydrogen-disordered ice polymorphs using thermodynamic integration and Monte Carlo simulations. Ice VI exhibits the highest entropy, while Ice XII shows the lowest among the studied phases.
Area of Science:
- Physical Chemistry
- Materials Science
- Thermodynamics
Background:
- Hydrogen-disordered ice polymorphs possess complex structures.
- Understanding their configurational entropy is crucial for predicting their behavior.
Purpose of the Study:
- To calculate the configurational entropy (Sth) for multiple hydrogen-disordered ice polymorphs.
- To establish a reliable computational method for entropy determination in the thermodynamic limit.
Main Methods:
- Thermodynamic integration along a path from a disordered state to one obeying Bernal-Fowler rules.
- Monte Carlo simulations utilizing a simplified energy model.
- Validation on a 2D square lattice model.
Main Results:
- Reliable configurational entropy values were obtained for ices Ih, Ic, II, III, IV, V, VI, and XII.
- Ice VI showed the highest entropy, and Ice XII the lowest, with a 3.3% difference.
- Entropy correlates with structural parameters like mean ring size and the connective constant.
Conclusions:
- The employed method accurately determines configurational entropy for ice polymorphs.
- Structural features significantly influence the entropy of different ice phases.
- A strong correlation exists between configurational entropy and self-avoiding walk network properties.
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