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Best practice and validation for interatomic potentials of molecular dynamics modeling of ice in planetary science
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DOI：10.1016/j.commatsci.2026.114741.png)
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Abstract
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• Reactive potentials in molecular dynamics simulations reproduce the properties of ice. • Elastic modulus and density are predicted well by reactive potential. • Mean square displacement and isothermal compressibility are under-predicted. • Reactive potentials were validated for planetary conditions. • Hybrid workflow method was developed preserving accuracy and saving computation time.
Keywords:
Molecular dynamics
Interatomic potentials
Water ice
Planetary surfaces
Reactive force fields
ReaxFF
TIP4P/ice
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