Binding potentials for vapour nanobubbles on surfaces using density functional theory.
Binding potentials for vapour nanobubbles on surfaces using density functional theory.
复制标题
使用密度泛函理论研究蒸汽纳米气泡在表面上的结合势。
DOI：
10.1088/1361-648x/ab18e8
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Yin H
中科院分区：
文献类型：
--
作者：
Yin H
我们用密度泛函理论(DFT)计算了简单模型流体与平面接触时的密度分布，特别是在壁面和主体液体之间有蒸汽层侵入的情况下。我们应用了Hughes等人(2015 J.Chem.太棒了。142 074702)，以计算在壁面上吸附的不同(指定)量蒸汽的密度分布。这相当于改变表面上蒸汽的厚度h。根据得到的密度分布序列，我们计算了随着h的变化而产生的热力学巨势，从而确定了作为h的函数的结合势。通过这种粗粒化方法获得的结合势允许我们确定薄膜中的分离压力，并预测表面上蒸气纳米气泡的形状。我们基于微观DFT的方法捕获的信息来自长度尺度，比连续介质力学中一些常用的模型小得多。
We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply the method of Hughes et al (2015 J. Chem. Phys. 142 074702) to calculate the density profiles for varying (specified) amounts of the vapour adsorbed at the wall. This is equivalent to varying the thickness h of the vapour at the surface. From the resulting sequence of density profiles we calculate the thermodynamic grand potential as h is varied and thereby determine the binding potential as a function of h. The binding potential obtained via this coarse-graining approach allows us to determine the disjoining pressure in the film and also to predict the shape of vapour nano-bubbles on the surface. Our microscopic DFT based approach captures information from length scales much smaller than some commonly used models in continuum mechanics.