The influences of temperature and water−graphite interaction energy on the contact angle (θ) and structure of water on the graphite‐like substrate have been investigated using the classical density functional theory. We find that the temperature‐dependent behavior of cosθ is contingent upon the water−graphite interaction energy, manifesting in three distinct patterns: increasing, decreasing, or remaining nearly invariant with temperature within the examined range (273.16–640K). Furthermore, a novel simple equation has been derived to describe the temperature‐dependent variation of cosθ at constant water−graphite interaction energy, that is, , where is the water−vapor interfacial tension, and the value of depends on the water−graphite interaction energy. According to different values of , this equation is able to successfully represent the three aforementioned patterns. At last, the density profile and hydrogen bonding structure of water near the substrate have been analyzed to offer microscopic insights.

中文翻译：

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水在类石墨衬底上的接触角和结构：一种经典的密度泛函方法


使用经典密度泛函理论研究了温度和水-石墨相互作用能对水在类石墨衬底上的接触角 （θ） 和结构的影响。我们发现 cosθ 的温度依赖性行为取决于水-石墨相互作用能，表现为三种不同的模式：在研究范围 （273.16–640K） 内随温度增加、减少或几乎保持不变。此外，还推导出了一个新的简单方程来描述在恒定的水-石墨相互作用能下 cosθ 的温度依赖性变化，即 ，其中 是水-蒸汽界面张力，的值取决于水-石墨相互作用能。根据 的不同值，这个方程能够成功地表示上述三种模式。最后，分析了基材附近水的密度分布和氢键结构，以提供微观见解。