Structure and dynamics of high- and low-density water molecules in the liquid and supercooled regimes
- Montes de Oca, Joan Manuel
- Rodriguez Fris, Jorge Ariel
- Accordino, Sebastian Roberto
- Malaspina, David Cesar
- Appignanesi, Gustavo Adrian
DOIAbstract
By combining the local structure index with potential energy minimisations we study the local environment of the water molecules for a couple of water models, TIP5P-Ew and SPC/E, in order to characterise low- and high-density “species”. Both models show a similar behaviour within the supercooled regime, with two clearly distinguishable populations of unstructured and structured molecules, the fraction of the latter increasing with supercooling. Additionally, for TIP5P-Ew, we find that the structured component vanishes quickly at the normal liquid regime (above the melting temperature). Thus, while SPC/E provides a fraction of structured molecules similar to that found in X-ray experiments, we show that TIP5P-Ew underestimates such value. Mo...
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