The phase diagram of water from quantum simulations

The phase diagram of water has been calculated from the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence lines were traced out using the Gibbs-Duhem integration meth...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2012-08, Vol.14 (29), p.114-1146
Main Authors: McBride, Carl, Noya, Eva G, Aragones, Juan L, Conde, Maria M, Vega, Carlos
Format: Article
Language:English
Subjects:
Chemistry
Computer simulation
Displacement
Exact sciences and technology
Free energy
General and physical chemistry
Liquids
Mathematical models
Monte Carlo methods
Order parameters
Phase diagrams
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Summary:The phase diagram of water has been calculated from the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence lines were traced out using the Gibbs-Duhem integration method, once having calculated the free energies of the liquid and solid phases in the quantum limit, which were obtained via thermodynamic integration from the classical value by scaling the mass of the water molecule. The resulting phase diagram is qualitatively correct, being displaced to lower temperatures by 15-20 K. It is found that the influence of nuclear quantum effects is correlated to the tetrahedral order parameter. The phase diagram of water from path integral simulations of the TIP4PQ/2005 model. Experimental results (blue points) are also shown.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp40962c