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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
PubMed
Summary
This summary is machine-generated.

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.

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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.