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Updated: May 10, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Electronically coarse-grained model for water
A Jones1, F Cipcigan, V P Sokhan
1School of Physics and Astronomy, University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, United Kingdom.
Physical Review Letters
|June 18, 2013
Summary
We developed a new coarse-grained model for water that accurately captures electronic interactions. This model enables realistic simulations of liquid water and its properties across different conditions.
Area of Science:
- Computational chemistry
- Condensed matter physics
- Physical chemistry
Background:
- Accurate modeling of liquid water is crucial for understanding chemical and physical processes.
- Existing models often struggle to capture complex electronic interactions, such as many-body dispersion and polarization.
Purpose of the Study:
- To introduce a novel, electronically coarse-grained model for water.
- To represent long-range, many-body electronic responses using an embedded quantum oscillator.
- To validate the model's ability to reproduce known water properties and simulate realistic liquid behavior.
Main Methods:
- Development of an electronically coarse-grained description of water.
- Utilizing an embedded quantum oscillator to represent electronic responses.
- Employing molecular dynamics with electronic path integral sampling for simulations.
Main Results:
- The model exactly reproduces leading-order response coefficients and gas-phase electrostatic moments.
- Molecular dynamics simulations demonstrate the emergence of realistic liquid water.
- The model shows transferability to nonambient state points and the water surface.
Conclusions:
- The proposed coarse-grained model is sufficient for simulating realistic liquid water.
- Independent adjustment of many-body dispersion and polarization strengths significantly impacts condensed-phase properties.
- The model offers a computationally efficient yet accurate approach for studying water.
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