Robust three-body water simulation model.

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Classical water simulations commonly use pairwise additive potentials, which struggle with accuracy across water's complex phase diagram.
• The neglect of many-body interactions in these models limits their predictive power for diverse conditions.
• A recent model incorporating explicit three-body interactions showed promise but required further refinement.

Purpose of the Study:

• To reparameterize a three-body interaction model for liquid water simulations.
• To enhance the model's accuracy by fitting to a broader set of experimental properties.
• To validate the refined model's predictive capabilities for various physical quantities.

Main Methods:

• Reparameterization of a three-body interaction potential using experimental data.
• Fitting to key properties: diffusion constant, rotational correlation time, liquid density, surface tension, melting point, and ice Ih density.
• Validation through comparison with experimental data for enthalpy of vaporization, dielectric constant, and virial coefficients.

Main Results:

• The reparameterized model demonstrates improved accuracy in predicting a wide range of water properties.
• Good agreement was achieved between simulation results and experimental data for various thermodynamic and dynamic properties.
• The model successfully captures essential features of water's behavior, including its phase transitions.

Conclusions:

• Explicit inclusion of three-body interactions is crucial for accurate classical simulations of water.
• The refined model offers a more robust and reliable tool for studying liquid water and its phases.
• This work advances the computational modeling of water, enabling better predictions across its phase diagram.