The melting temperature of the six site potential model of water
Abstract
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 289K as the melting temperature of the model.
- Publication:
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Journal of Chemical Physics
- Pub Date:
- October 2006
- DOI:
- Bibcode:
- 2006JChPh.125p6101A
- Keywords:
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- 64.70.Dv;
- 61.20.Gy;
- Solid-liquid transitions;
- Theory and models of liquid structure