Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference

Area of Science:

• Computational chemistry and physics
• Materials science
• Thermodynamics

Background:

• Accurate molecular models are crucial for simulating water's behavior.
• Previous three-body water models have limitations in reproducing experimental data.
• The TIP4P/2005 model serves as a robust two-body reference for water simulations.

Purpose of the Study:

• To develop and validate a third-generation three-body interaction water model.
• To improve the accuracy of water simulations by incorporating refined three-body effects.
• To assess the model's performance against experimental data and existing models.

Main Methods:

• Developed a new three-body water model based on the TIP4P/2005 two-body potential.
• Optimized four key model parameters by fitting to experimental diffusion coefficient, liquid/ice densities, and melting point.
• Evaluated model performance by calculating static and dynamic properties across various temperatures and near the critical point.

Main Results:

• The refined three-body model demonstrates improved accuracy in predicting water's diffusion coefficient, liquid and ice densities, and melting point.
• Calculated microscopic and thermodynamic properties show good agreement with experimental values.
• Performance comparison indicates advantages over the previous three-body model and the reference TIP4P/2005 model in specific aspects.

Conclusions:

• The third version of the three-body water model offers enhanced predictive capabilities for water's behavior.
• Explicit inclusion of three-body interactions, with a TIP4P/2005 reference, leads to more accurate simulations.
• This improved model is valuable for diverse applications in chemistry, physics, and materials science requiring precise water modeling.