Abstract
Numerous water characteristics are essentially ascribed to its peculiarity to form strong hydrogen bonds that become progressively more stable on decreasing the temperature. However, the structural and dynamical implications of the molecular rearrangement are still subject of debate and intense studies. In this work, we observe that the thermodynamic characteristics of liquid water are strictly connected to its dynamic characteristics. In particular, we compare the thermal behaviour of the isobaric specific heat of water, measured in different confinement conditions at atmospheric pressure (and evaluated by means of theoretical studies) with its configurational contribution obtained from the values of the measured self-diffusion coefficient through the use of the Adam–Gibbs approach. Our results confirm the existence of a maximum in the specific heat of water at about 225 K and indicate that especially at low temperature the configurational contributions to the entropy are dominant.
Highlights
Water certainly is, in science and technology, of great interest in many research fields, going from chemical physics to life sciences, medicine, biology, agriculture, and engineering [1]
The figure reports data measured in bulk water, confined water [51,52,53,54,55,56], ice Ih [57,58], LDA, HDA [57] and the cited simulation studies with the TIP4P/2005 model potential [46,47]
Both the two mentioned MD studies report a maximum in CP(T) in the same temperature interval (220–230 K), there are some discrepancies about their values that could be associated with the lack of a complete equilibration in the data of ref. [46], especially for the runs at the lowest temperatures
Summary
In science and technology, of great interest in many research fields, going from chemical physics to life sciences, medicine, biology, agriculture, and engineering [1].
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