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Related Experiment Video

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Transferable model of water with variable molecular size.

Péter T Kiss¹, András Baranyai

¹Institute of Chemistry, Eötvös University, P.O. Box 32, 1518 Budapest 112, Hungary.

The Journal of Chemical Physics

|June 14, 2011

Summary

This study introduces a new water model that accurately simulates water properties across a wide pressure range. The model accounts for molecular contraction under high pressure, improving predictions for various water phases.

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Area of Science:

Computational chemistry
Materials science
Thermodynamics

Background:

Existing water models struggle to accurately represent water properties at high pressures.
Standard models often underestimate the density of high-pressure water phases due to neglecting molecular contraction.

Purpose of the Study:

To develop a novel polarizable water model capable of describing molecular contraction under high pressure.
To accurately predict the properties of various water phases, from gas clusters to high-pressure ices.

Main Methods:

Developed a water model incorporating two repulsion-attraction functions to simulate pressure-dependent dispersion interactions.
Utilized a switch function, driven by a virial-type expression, to manage the contribution of these functions based on compression.
Calculated properties for gas clusters, ambient water, and multiple ice phases (hexagonal, III, VI, VII).

Main Results:

The new model accurately predicts densities and internal energies for ambient water and hexagonal ice.
The model successfully simulates high-pressure ice phases (III, VI, VII), matching experimental data.
Demonstrated excellent agreement between calculated and experimental data across all investigated phases.

Conclusions:

The developed method effectively describes water molecule contraction under high pressure.
This approach significantly enhances the applicability of water models to extreme pressure conditions.
The model offers a reliable tool for studying water's behavior in diverse environments.