Abstract

The classical density functional theory makes it possible to explicitly calculate the local density profiles, the components of the pressure tensor, and the thicknesses of thin interlayers between a lyophilic or lyophobic solid surface and, accordingly, gas or liquid phases at different values of the chemical potentials of the phases. Within the framework of a unified approach based on the gradient approximation of the classical density functional theory, it has been shown that, at certain values of parameters characterizing the wettability or nonwettability of a solid, equilibrium liquid films or vapor layers of a uniform thickness are formed around a spherical particle, if its surface is lyophilic or lyophobic, respectively. Mechanical and thermodynamic definitions have been given for the disjoining pressure in the spherical liquid or vapor interlayer around a solid particle, and the agreement between the definitions has been proven by calculations at different interlayer thicknesses and particle radii. It has been shown that the disjoining pressure in a vapor interlayer around a nanosized lyophobic particle decreases with an increase in particle radius, with this phenomenon being opposite to the situation with liquid films.

中文翻译：

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在密度泛函理论框架内统一分离液体和蒸汽夹层中压力的方法

摘要

经典的密度泛函理论使得可以显式计算局部密度分布，压力张量的分量以及亲液或疏液固体表面之间的薄中间层的厚度，以及相应地计算化学值不同的气相或液相各阶段的潜力。在基于经典密度泛函理论的梯度近似的统一方法的框架内，已经表明，在表征固体的可润湿性或不可润湿性的某些参数值下，具有均匀厚度的平衡液膜或蒸气层是如果其表面分别是亲液的或疏液的，则形成在球形颗粒周围。给出了围绕固体颗粒的球形液体或蒸汽中间层中分离压力的机械和热力学定义，并且通过在不同的中间层厚度和颗粒半径下进行的计算证明了定义之间的一致性。已经表明，纳米级疏液颗粒周围的蒸汽夹层中的分离压力随着颗粒半径的增加而降低，这种现象与液膜的情况相反。