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Pseudo hard-sphere viscosities from equilibrium Molecular Dynamics.

Luz Adriana Nicasio-Collazo1,2, Carlos Alberto Ramírez-Medina3, Alexis Torres-Carbajal4

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This study uses the pseudo hard-sphere (PHS) potential to calculate transport coefficients for hard-sphere (HS) fluids via molecular simulations. Results offer insights into HS fluid behavior and potential corrections for existing theories.

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Area of Science:

  • Computational physics and chemistry
  • Fluid dynamics and transport phenomena

Background:

  • Transport coefficients (viscosities) are crucial for understanding fluid behavior.
  • Numerical determination of these properties for hard-sphere (HS) fluids is challenging due to their discontinuous potential.
  • Existing methods often rely on computer simulations, but systematic analysis is difficult.

Purpose of the Study:

  • To compute shear, bulk, and longitudinal viscosities for hard-sphere (HS) fluids using a pseudo hard-sphere (PHS) potential.
  • To assess the reliability of the PHS potential for simulating HS fluid transport properties.
  • To propose empirical corrections for the Chapman-Enskog theory at low densities.

Main Methods:

  • Utilized the pseudo hard-sphere (PHS) potential in molecular simulations.
  • Calculated pressure correlation functions as a function of volume fraction.
  • Compared simulation results with event-driven molecular dynamics data for HS fluids.

Main Results:

  • The PHS potential accurately represents the HS fluid for computing transport coefficients.
  • Viscosities were successfully determined across various volume fractions.
  • Empirical corrections to the Chapman-Enskog theory were proposed based on simulation data.

Conclusions:

  • The pseudo hard-sphere (PHS) potential is a reliable tool for calculating transport properties of hard-sphere (HS) fluids.
  • This approach provides valuable data for HS-type fluids and can be extended to hard-colloid suspensions.
  • The study validates the use of PHS potential for simulating complex fluid transport phenomena.