Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling
Yingchun Zhang1,2,3, Xiandong Liu1,2, Adri C T van Duin3
1State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu 210023, People's Republic of China.
The Journal of Chemical Physics
|March 1, 2024
Summary
A new ReaxFF reactive force field for Earth materials, including Si, Al, O, H, Na, and K, was developed using DFT data. This validated force field accurately models Earth
Area of Science:
- Computational Geochemistry
- Materials Science
- Chemical Physics
Background:
- ReaxFF reactive force fields are crucial for molecular simulations but lack parameters for Earth materials under high pressure-temperature conditions.
- Existing limitations hinder the application of ReaxFF in modeling Earth's interior processes.
Purpose of the Study:
- To develop and validate a ReaxFF reactive force field for common Earth crust elements (Si, Al, O, H, Na, K).
- To enable accurate simulations of Earth materials under relevant geological conditions.
Main Methods:
- Training the ReaxFF force field using extensive density functional theory (DFT) data.
- Incorporating diverse data including charges, bond/angle distortions, equations of state, ion migration, and reaction energies.
- Validation on mineral-water interfaces, hydrous melts, supercritical geofluids, and bulk crystals.
Main Results:
- The developed ReaxFF force field accurately reproduces DFT calculations (Pearson correlation coefficient, Rp = 0.95).
- Excellent performance in predicting structural, thermodynamic, and transport properties for various Earth material systems (Rp = 0.95).
- Demonstrated capability in modeling mineral-water interfaces and geofluid behavior.
Conclusions:
- The new ReaxFF force field significantly advances the modeling of Earth materials.
- It holds great promise for simulating a wide range of geological processes.
- Opens new avenues for applying ReaxFF in computational earth science.
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