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Entropic Stabilization of Water at Graphitic Interfaces
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2021-09-15 , DOI: 10.1021/acs.jpclett.1c02609
Tod A Pascal 1, 2 , William A Goddard 3
Affiliation  

The thermodynamic stability of water next to graphitic surfaces is of fundamental interest, as it underlies several natural phenomena and important industrial processes. It is commonly assumed that water wets graphite more than graphene due to increased, favorable van der Waals interactions between the interfacial water molecules with multiple carbon sheets. Here, we employed extensive computer simulations and analysis of the molecular correlation functions to show that the interfacial water thermodynamics is in fact dominated by surface entropy. We show that on graphite, destabilization of the interfacial hydrogen bond network leads to an overcompensating increase in population of low frequency translational and librational modes, which is ultimately responsible for the increased interfacial stability compared to graphene. The spectroscopic signature of this effect is an enhancement of the modes near 100 and 300 cm–1. This subtle interplay between entropy and surface binding may have important consideration for interpretations of various phenomena, including the hydrophobic effect.

中文翻译:

石墨界面处水的熵稳定

石墨表面附近水的热力学稳定性具有重要意义,因为它是几种自然现象和重要工业过程的基础。通常认为,由于界面水分子与多个碳片之间的有利范德华相互作用增加,水比石墨烯更能润湿石墨。在这里,我们对分子相关函数进行了广泛的计算机模拟和分析,以表明界面水热力学实际上受表面熵支配。我们表明,在石墨上,界面氢键网络的不稳定导致低频平移和振动模式数量的过度增加,与石墨烯相比,这最终导致界面稳定性增加。–1 . 熵和表面结合之间的这种微妙的相互作用可能对解释各种现象(包括疏水效应)有重要的考虑。
更新日期:2021-09-23
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