论文标题
在模型的异质表面上的水接触角。密度功能方法
Contact angle of water on a model heterogeneous surface. A density functional approach
论文作者
论文摘要
我们使用密度功能方法来计算在异质的石墨样表面上水模型的接触角。表面异质性是由一层球形物种的吸附前引起的。预吸收的分子也可以是不同大小的分子的混合物。前吸附层的存在导致表面的几何和能量异质性。考虑了两种情况。预吸收的分子可以像硬球障碍物一样行为，或者它们也可以吸引水分子。在第一种情况下，预吸收物种的量增加导致润湿温度的升高，但这种增加并不依赖于障碍物的数量。在水分子上施加吸引力的障碍物，描述了预吸收物种和接触角之间的依赖性的曲线可以表现出最大值。此外，我们还研究了预吸收物种如何影响与改良的固体表面接触的气态和液相的局部密度。
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed molecules can also be a mixture of molecules of different sizes. The presence of pre-adsorbed layer causes geometrical and energetical heterogeneity of the surfaces. Two cases are considered. The pre-adsorbed molecules can either behave like hard-sphere obstacles, or they can also attract the molecules of water. In the first case, an increase of the amount of pre-adsorbed species leads to an increase of the wetting temperature, but this increase does not depend linearly on the amount of obstacles. In the case of obstacles exerting attractive forces on water molecules, the curves describing the dependence between the amount of pre-adsorbed species and the contact angle can exhibit a maximum. In addition, we have also studied how the pre-adsorbed species influence the local densities of gaseous and liquid phases in contact with a modified solid surface.
