Department of Nuclear Science and Engineering, Massachusetts Institute of Technology,Cambridge, MA 02139, USA.
Istituto dei sistemi complessi (ISC)-CNR, 00185 Rome, Italy.
Int J Mol Sci. 2020 Jan 17;21(2):622. doi: 10.3390/ijms21020622.
Numerous water characteristics are essentially ascribed to its peculiarity to form stronghydrogen bonds that become progressively more stable on decreasing the temperature. However, thestructural and dynamical implications of the molecular rearrangement are still subject of debate andintense studies. In this work, we observe that the thermodynamic characteristics of liquid water arestrictly connected to its dynamic characteristics. In particular, we compare the thermal behaviourof the isobaric specific heat of water, measured in different confinement conditions at atmosphericpressure (and evaluated by means of theoretical studies) with its configurational contribution obtainedfrom the values of the measured self-diffusion coefficient through the use of the Adam-Gibbsapproach. Our results confirm the existence of a maximum in the specific heat of water at about 225K and indicate that especially at low temperature the configurational contributions to the entropy aredominant.
许多水的特性主要归因于其形成强氢键的特性，而氢键随着温度的降低而变得越来越稳定。然而，分子重排的结构和动力学意义仍存在争议和深入研究。在这项工作中，我们观察到液态水的热力学特性与其动力学特性密切相关。具体来说，我们比较了在不同的常压下测量的水的等压比热的热行为（并通过理论研究进行了评估），以及通过使用亚当-吉布斯方法从测量的自扩散系数值中获得的构型贡献。我们的结果证实了在大约 225K 时水的比热存在最大值，并表明特别是在低温下，构型对熵的贡献占主导地位。
