Abstract
Dynamical crossover in water is studied by means of computer simulation. The crossover temperature is calculated from the behavior of velocity autocorrelation functions. The results are compared with experimental data. It is shown that the qualitative behavior of the dynamical crossover line is similar to the melting curve behavior. Importantly, the crossover line belongs to experimentally achievable (P, T) region which stimulates the experimental investigation in this field.
Highlights
Dynamical crossover in water is studied by means of computer simulation
The crossover temperature is calculated from the behavior of velocity autocorrelation functions
For some years a so called Widom line, which is a line of supercritical maxima of correlation length and thermodynamic response functions in fluids, was used to extend a liquid-gas coexistence line into supercritical region[1]
Summary
10 it was shown that the most convenient way to find the location of Frenkel line in the phase diagram is by monitoring a velocity autocorrelation function (vacf) of the fluid Basing on this criterion Frenkel line of several model systems (Lennard-Jones and soft spheres8–10) and realistic ones (liquid iron[12], carbon dioxide[7,13], TIP4P/2005 model of water[13], methane[13] and hydrogen14) was calculated. Very recently Frenkel line of water calculated by vacf criterion for a different model (TIP4P/2005) was reported[13]. One can relate this bend to some changes in the local structure of the liquid. This work as well as ref. 13 allow to predict the best (P, T) conditions for supercritical water application which makes these publications the pioneering works in developing the theoretical basis of supercritical technologies
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