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Generating proton-disordered ice configurations using orientational simulated annealing.

Vitor Fidalgo Cândido1, Roberto Gomes de Aguiar Veiga2, Maurice de Koning1,3

  • 1Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, UNICAMP, 13083-859 Campinas, São Paulo, Brazil.

The Journal of Chemical Physics
|August 8, 2024
PubMed
Summary
This summary is machine-generated.

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We developed a simulated annealing algorithm to create proton-disordered ice cells. This method effectively maximizes hydrogen bond connectivity in various ice structures, offering an alternative to topology-based approaches.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Crystallography

Background:

  • Proton disorder in ice is crucial for its physical and chemical properties.
  • Existing methods for creating proton-disordered ice models have limitations.
  • Accurate modeling of ice structures is essential for understanding water's behavior.

Purpose of the Study:

  • To introduce and validate a novel simulated annealing (SA) algorithm for generating proton-disordered ice cells.
  • To assess the effectiveness of the SA scheme in achieving maximal hydrogen bond (HB) connectivity.
  • To provide an alternative computational method for ice structure generation.

Main Methods:

  • A simulated annealing (SA) scheme was employed to optimize molecular orientations.

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  • The algorithm was applied to defect-free ice Ih, a clathrate-hydrate structure, and a random polycrystalline ice Ih sample.
  • Cooling simulations were performed to achieve desired ice configurations.

    • Main Results:

    • The SA technique proved effective in creating proton-disordered ice cells.
    • Maximum hydrogen bond (HB) connectivity was attained efficiently.
    • The method required relatively short cooling simulation times.

    Conclusions:

    • The developed SA algorithm is a viable and efficient method for generating proton-disordered ice structures.
    • This approach offers a valuable alternative to topology-based methods, especially when they are inhibited.
    • The SA technique facilitates the study of ice properties influenced by proton disorder.