Polarizable Water Potential Derived from a Model Electron Density.

Area of Science:

• Computational Chemistry
• Materials Science
• Chemical Physics

Background:

• Accurate molecular dynamics simulations require robust force fields.
• Existing polarizable force fields for water have limitations in efficiency and accuracy.

Purpose of the Study:

• To develop a new, efficient, and accurate empirical potential for simulating water.
• To create a physics-based water model suitable for large-scale molecular dynamics.

Main Methods:

• Developed the HIPPO (Hydrogen-like Intermolecular Polarizable Potential) force field based on a hydrogen-like atom model.
• Parametrized the force field using Symmetry Adapted Perturbation Theory (SAPT) energy components.
• Refined parameters against water dimer properties and bulk water phases.

Main Results:

• The HIPPO model accurately represents gas phase clusters, liquid water, and ice polymorphs.
• It provides a balanced description of water's structure, dynamics, and thermodynamics.
• Achieved accuracy comparable or superior to existing polarizable atomic multipole force fields.

Conclusions:

• HIPPO offers an efficient and accurate model for water simulations.
• It provides an explicit correlation between simulation properties and ab initio energy decomposition.
• Serves as a foundation for developing physics-based models for other molecules.