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Modeling fluid polyamorphism through a maximum-valence approach.

Nikolay A Shumovskyi1, Thomas J Longo2, Sergey V Buldyrev3

  • 1Department of Physics, Boston University, Boston, Massachusetts 02215, USA.

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Summary
This summary is machine-generated.

This study introduces a simple model for polyamorphism in single-component fluids, explaining liquid-gas and liquid-liquid phase transitions using atomic interactions and maximum valence. The model successfully describes liquid sulfur behavior.

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Area of Science:

  • Physical chemistry
  • Materials science
  • Computational modeling

Background:

  • Polyamorphism, the existence of multiple distinct liquid phases, is a complex phenomenon observed in various substances.
  • Understanding the molecular mechanisms driving polyamorphism is crucial for predicting and controlling material properties.

Purpose of the Study:

  • To propose a simplified theoretical model for describing polyamorphism in single-component fluids.
  • To identify key atomic interactions responsible for distinct liquid-liquid transitions.

Main Methods:

  • Development of a simple model incorporating van der Waals forces, covalent bonding, and a maximum-valence interaction.
  • Qualitative comparison of the model with the phase behavior of liquid sulfur.

Main Results:

  • The model successfully accounts for both liquid-gas transitions (via van der Waals forces) and liquid-liquid separation (via maximum-valence interactions).
  • The maximum-valence approach is shown to be critical for inducing liquid-liquid phase transitions.

Conclusions:

  • A straightforward model based on maximum valence can effectively describe polyamorphism in single-component fluids.
  • The proposed model provides insights into the behavior of substances like liquid sulfur, highlighting the role of specific atomic interactions in phase transitions.