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Stokes-Einstein Relation in Different Models of Water.

Sergey Khrapak1, Alexey Khrapak1

  • 1Joint Institute for High Temperatures, Russian Academy of Sciences, 125412 Moscow, Russia.

Molecules (Basel, Switzerland)
|December 17, 2024
PubMed
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A microscopic Stokes-Einstein relation accurately describes liquid water properties, aligning well with simulation data and experimental findings. This study explores its applicability and limitations without requiring a hydrodynamic radius.

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Area of Science:

  • Physical Chemistry
  • Computational Fluid Dynamics
  • Liquid State Theory

Background:

  • The Stokes-Einstein relation traditionally links diffusion and viscosity in fluids.
  • Its applicability at the microscopic level, particularly for water, requires further investigation.

Purpose of the Study:

  • To evaluate the validity of a microscopic Stokes-Einstein relation for liquid water.
  • To assess its performance without incorporating the hydrodynamic radius.

Main Methods:

  • Analysis of self-diffusion and shear viscosity data from five established water models.
  • Comparison of simulation results with the microscopic Stokes-Einstein relation.

Main Results:

  • Excellent agreement was found between water model data and the microscopic Stokes-Einstein relation.
  • The relation demonstrated impressive concordance with experimental data for liquid water.

Conclusions:

  • The microscopic Stokes-Einstein relation is highly applicable to liquid water.
  • Further discussion on the limitations of this relation is provided.