Force Field for Water over Pt(111): Development, Assessment, and Comparison

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Chemistry

Background:

• Metal/water interfaces are crucial in natural and industrial processes, including corrosion and environmental chemistry.
• Simulating these large interfaces typically relies on force-field methods.
• Accurate force fields are needed to model these complex interactions.

Purpose of the Study:

• To develop and validate a novel force field, GAL17, for describing water interactions with a platinum (Pt(111)) surface.
• To improve the accuracy of molecular simulations at metal/water interfaces.
• To enable better prediction of interfacial properties and solvation energies.

Main Methods:

• Developed the GAL17 force field, incorporating Lennard-Jones, Gaussian, and angular dependence terms.
• Fitted 12 parameters of GAL17 against 210 adsorption geometries of water on Pt(111).
• Validated GAL17 against 802 adsorption geometries, ice-like layers, and molecular dynamics simulations of a Pt(111)/water interface.

Main Results:

• The GAL17 force field significantly improves the accuracy of simulating Pt(111)/H2O interactions compared to existing methods.
• GAL17 demonstrates well-balanced performance across various validation datasets.
• The force field accurately captures surface corrugation and angular dependence of water-surface interactions.

Conclusions:

• GAL17 is a highly accurate and reliable force field for modeling platinum/water interfaces.
• This development facilitates representative sampling of interfacial equilibrium distributions.
• Enables more accurate prediction of solvation free energies at solid/liquid interfaces.