Abstract
The presence of maxima in thermodynamic response functions in light and heavy water are strong indications that these substances exhibit a liquid-liquid critical point at low temperature. Using path-integral Monte Carlo simulations of a water-like model liquid, the authors show how nuclear quantum effects alter the P-T phase diagram of the system shifting the location of the critical point and maxima in the thermodynamic response functions.
Highlights
The anomalous behavior of water has been noticed for at least more than 350 years [1] and, at present, more than 70 anomalies have been identified [2]
Our computational techniques are identical to those employed in Ref. [65], where we focused on the FJ model and the nuclear quantum effects on the corresponding liquid-liquid critical point (LLCP)
Upon cooling, which indicates the existence of a liquid-liquid phase transition (LLPT) and associated LLCP at low temperature
Summary
The anomalous behavior of water has been noticed for at least more than 350 years [1] and, at present, more than 70 anomalies have been identified [2]. The two glassy states of water can be interconverted by, e.g., isothermal compression, via an apparent first-order-like phase transition In this regard, it is important to keep in mind that only the LLCP scenario can satisfactorily explain the. By tuning the value of the Planck’s constant h from zero to positive values we are able to explore the nuclear quantum effects on both the LLCP and supercritical lines as the liquid evolves from classical (h = 0) to quantum (h > 0) This allows us to identify which supercritical lines should (and should not) be considered to predict the shift in the LLCP pressure and temperature due to isotope substitution.
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