The melting temperature of the six site potential of water is calculated using two different methods. The first one combines free energy calculations with Hamiltonian Gibbs-Duhem integration. The second method is based on the evolution (melting or freezing) of an explicit liquid-ice interface. Both methods yield very similar results, so we propose 289 K as the melting temperature of the model.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics