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Phase diagram of water from computer simulation
E Sanz1, C Vega, J L F Abascal
1Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.
Physical Review Letters
|July 13, 2004
Summary
Computer simulations reveal the phase diagram of water using TIP4P and SPC/E models. TIP4P accurately predicts water
Area of Science:
- Computational chemistry and condensed matter physics.
- Investigating the phase behavior of water through molecular simulations.
Background:
- Accurate prediction of the phase diagram is crucial for understanding water's behavior.
- Existing water potential models require rigorous testing for their predictive capabilities.
Purpose of the Study:
- To present the phase diagram of water using TIP4P and SPC/E models via computer simulations.
- To evaluate the performance of these water models in predicting phase behavior.
- To explore novel phase transitions and behaviors not yet experimentally observed.
Main Methods:
- Utilizing computer simulations to generate the phase diagram of water.
- Employing two prominent water potential models: TIP4P and SPC/E.
Main Results:
- The TIP4P model qualitatively reproduces the known phase diagram of water.
- The SPC/E model fails to accurately predict the phase diagram of water.
- Simulations predict metastable reentrant behavior in the melting curves of low-density ices (I, III, V).
Conclusions:
- Predicting the phase diagram is a stringent test for water potential functions.
- The TIP4P model shows promise for developing improved water potentials.
- The predicted reentrant behavior suggests potential pathways to transform crystalline ices into amorphous phases.