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Micro-structural Change During Nucleation: From Nucleus To Bicontinuous Morphology.

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This study introduces a novel simulation method to observe phase transitions in water, revealing how nucleus shapes change from compact to ramified as pressure increases, offering new insights into nucleation mechanisms.

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Area of Science:

  • Thermodynamics
  • Computational Physics
  • Materials Science

Background:

  • Studying phase transitions and nucleation mechanisms is crucial for understanding material properties.
  • Existing methods struggle to capture thermodynamically unstable transient states during nucleation.
  • Investigating the morphological evolution of nuclei is key to understanding phase transition dynamics.

Purpose of the Study:

  • To develop and apply a generalized canonical ensemble simulation for studying water evaporation and condensation.
  • To analyze the morphological changes of nuclei during phase transitions under varying pressures.
  • To identify order parameters for quantifying fluctuations and their relation to free energy profiles.

Main Methods:

  • Utilized a generalized canonical ensemble simulation technique.
  • Investigated water evaporation and condensation processes computationally.
  • Analyzed nucleus formation, merging, and shape evolution at different pressure conditions.

Main Results:

  • At low pressures, classical nucleation theory accurately describes the formation of a single, compact nucleus near the spinodal.
  • Increasing pressure leads to earlier nucleus formation and merging, resulting in ramified shapes with reduced free energy penalties.
  • Identified order parameters that correlate with fluctuation extent and free energy profiles.

Conclusions:

  • The generalized canonical ensemble simulation effectively captures transient states in phase transitions.
  • Nucleus morphology is pressure-dependent, transitioning from compact to ramified structures.
  • The findings provide a deeper understanding of nucleation mechanisms and phase transition dynamics.