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Stokes-Einstein relation without hydrodynamic diameter in the TIP4P/Ice water model.
1Joint Institute for High Temperatures, Russian Academy of Sciences, 125412 Moscow, Russia.
The Journal of Chemical Physics
|May 24, 2023
Summary
The TIP4P/Ice water model
Area of Science:
- Computational chemistry
- Physical chemistry
- Condensed matter physics
Background:
- The Stokes-Einstein relation connects diffusion and viscosity.
- Its applicability to water models requires investigation.
- Previous studies often require a hydrodynamic diameter.
Purpose of the Study:
- To test the microscopic Stokes-Einstein relation for the TIP4P/Ice water model.
- To determine if the relation holds without a hydrodynamic diameter.
Main Methods:
- Analysis of self-diffusion coefficients.
- Analysis of shear viscosity data.
- Comparison with the microscopic Stokes-Einstein relation.
Main Results:
- Self-diffusion and shear viscosity data for TIP4P/Ice were analyzed.
- The data were found to obey the microscopic Stokes-Einstein relation.
- The relation holds without the need for a hydrodynamic diameter.
Conclusions:
- The microscopic Stokes-Einstein relation is valid for the TIP4P/Ice water model.
- This finding simplifies the application of the relation to water models.
- Further validates the TIP4P/Ice model's physical realism.
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