A Reactive Force Field with Coarse-Grained Electrons for Liquid Water

Area of Science:

• Computational Chemistry
• Materials Science
• Physical Chemistry

Background:

• Nonreactive force fields model small electron density changes, unlike reactive force fields which handle bond making/breaking.
• Developing reactive force fields is challenging but crucial for simulating chemical reactions when ab initio methods are computationally prohibitive.

Purpose of the Study:

• Introduce a novel reactive force field model for water, ReaxFF/C-GeM.
• Evaluate the model's performance for various water properties and conditions.

Main Methods:

• Combined modified ReaxFF nonbonded terms with a coarse-grained electron model (C-GeM) for electrostatic interactions.
• Characterized energetic, dissociative, structural, and dynamical properties of water clusters and condensed phases.

Main Results:

• ReaxFF/C-GeM demonstrated excellent agreement with experimental data for water clusters and condensed phases.
• Accurate prediction of density and diffusion coefficients across a range of temperatures.

Conclusions:

• The ReaxFF/C-GeM force field provides a robust and accurate model for water simulations.
• This model shows promise for broader applicability to reactive systems involving proton and electron transfer.