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Relation between occupation in the first coordination shells and Widom line in core-softened potentials.

Evy Salcedo1, Ney M Barraz, Marcia C Barbosa

  • 1Departamento de Física, Universidade Federal de Santa Catarina, Florianópolis, SC, Brazil.

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Summary

Density and diffusion anomalies in core-softened potentials expand with decreasing slopes and ranges. These structural changes help identify the Widom line, crucial for understanding fluid phase behavior.

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Area of Science:

  • Thermodynamics
  • Statistical Mechanics
  • Computational Physics

Background:

  • Core-softened potentials are theoretical models used to describe the behavior of fluids.
  • Understanding density and diffusion anomalies is key to predicting fluid phase transitions.
  • The Widom line is a theoretical concept related to the locus of maximum compressibility in a fluid.

Purpose of the Study:

  • To investigate the presence of density and diffusion anomalies in three core-softened families of potentials.
  • To determine how potential parameters influence the anomalous regions in the pressure-temperature phase diagram.
  • To establish a method for identifying the Widom line using structural properties.

Main Methods:

  • Simulation of three core-softened potential models.
  • Analysis of pressure-temperature phase diagrams to locate anomalous regions.
  • Examination of the radial distribution function's behavior with varying temperature and density.

Main Results:

  • The anomalous region in the pressure-temperature phase diagram increases with decreasing slope and range of the potential's attractive part.
  • Density anomalies correlate with non-monotonic changes in the radial distribution function at different length scales.
  • The intersection of radial distribution functions at distinct length scales accurately predicts the Widom line.

Conclusions:

  • Core-softened potentials can exhibit density and diffusion anomalies influenced by their structural parameters.
  • The radial distribution function provides a reliable indicator for identifying anomalous behavior and the Widom line.
  • This study offers a new perspective on locating the Widom line through microstructural analysis.