Phase Equilibrium of Liquid Water and Hexagonal Ice from Molecular Dynamics Simulations

Enhanced sampling molecular dynamics simulations study the phase equilibrium between liquid water and ice Ih using the TIP4P/Ice interatomic potential. The approach calculates ice Ih-liquid free energy differences from reversible phase interconversions, achieving a melting temperature estimate of 270 K in the thermodynamic limit. This work by Pablo M. Piaggi of Princeton University aligns with results from thermodynamic integration and coexistence simulations.

Use Cases

• Validate molecular dynamics force fields based on the TIP4P/Ice interatomic potential.
• Study system size effects on free energy differences in phase equilibrium simulations.
• Benchmark enhanced sampling techniques for simulating reversible solid-liquid interconversion.
• Analyze proton disorder in spontaneously formed ice Ih configurations.

Strengths

• Simulations achieve reversible interconversion between liquid water and ice Ih phases.
• Melting temperature result of 270 K is consistent with independent estimates from thermodynamic integration (272 K) and coexistence simulations (270 K).
• Order parameter is tailored to crystallize the hexagonal diamond structure of oxygen in ice Ih.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Pablo M. Piaggi, Princeton University

Collection Method

Enhanced sampling molecular dynamics simulations using the TIP4P/Ice potential.