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Self-diffusion and shear viscosity for the TIP4P/Ice water model.

Łukasz Baran1, Wojciech Rżysko1, Luis G MacDowell2

  • 1Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria-Curie-Sklodowska University in Lublin, Pl. M Curie-Sklodowskiej 3, 20-031 Lublin, Poland.

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The TIP4P/Ice model, developed for ice, shows different liquid water transport properties than TIP4P/2005. However, when rescaled, TIP4P/Ice accurately matches experimental data and TIP4P/2005, suggesting its broader applicability.

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Area of Science:

  • Physical Chemistry
  • Computational Fluid Dynamics
  • Materials Science

Background:

  • Accurate simulation of water properties is crucial, yet existing models often fail to predict both liquid and solid states accurately.
  • The TIP4P/Ice model was specifically designed to simulate ice at its melting point, but its liquid-state dynamic properties remain under-explored.

Purpose of the Study:

  • To calculate the transport coefficients of the TIP4P/Ice model for liquid water across a wide range of temperatures and pressures.
  • To compare the dynamic properties of TIP4P/Ice with the established TIP4P/2005 model and experimental data.

Main Methods:

  • Performing molecular dynamics simulations for the TIP4P/Ice model under varying thermodynamic conditions (245–350 K, 0–500 MPa).
  • Calculating key transport coefficients, including self-diffusion and shear viscosity.
  • Utilizing a corresponding states approach by rescaling temperature relative to the triple point.

Main Results:

  • TIP4P/Ice exhibits lower self-diffusion and higher shear viscosity compared to TIP4P/2005 and experimental values.
  • After temperature rescaling, TIP4P/Ice's transport coefficients align well with both TIP4P/2005 and experimental data.
  • The study validates the use of TIP4P/Ice for liquid water simulations under specific conditions.

Conclusions:

  • Despite its ice-centric development, TIP4P/Ice demonstrates reliable liquid water transport behavior when analyzed using a corresponding states framework.
  • Findings suggest that existing extensive data for TIP4P/2005 can be leveraged for TIP4P/Ice by applying the described rescaling method.
  • This research expands the utility of the TIP4P/Ice model and provides a method for predicting its dynamic properties in the liquid phase.