Development of a reactive force field for iron-oxyhydroxide systems

Area of Science:

• Computational chemistry
• Materials science
• Geochemistry

Background:

• Classical force fields are essential for simulating large systems.
• Accurate force fields for iron oxides are needed for geochemical and materials science applications.
• ReaxFF is a reactive force field capable of modeling chemical reactions.

Purpose of the Study:

• To develop and validate ReaxFF force fields for iron oxides.
• To accurately reproduce the thermodynamics and energetics of iron redox reactions.
• To assess the performance of the developed force fields in predicting mineral properties and interactions.

Main Methods:

• Utilized the ReaxFF reactive force field methodology.
• Parametrized the force field for iron oxide thermodynamics and iron redox reactions.
• Validated results against quantum calculations and experimental data.
• Performed molecular dynamics simulations of goethite-water interaction.

Main Results:

• Developed two ReaxFF parametrizations for iron oxides.
• Achieved good agreement with experimental and quantum mechanical data for energetics and lattice parameters.
• Demonstrated the capability of ReaxFF to model iron oxide-water interfaces.

Conclusions:

• The developed ReaxFF force fields provide a reliable tool for studying iron oxides.
• These force fields can be used to investigate geological and material processes involving iron oxides.
• Further refinement may enhance predictive capabilities for complex systems.