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首页> 外文期刊>The Journal of Chemical Physics >Density functional theory formulation for fluid adsorption on correlated random surfaces
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Density functional theory formulation for fluid adsorption on correlated random surfaces

机译：密度泛函理论配方在相关随机表面上流体吸附

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摘要

We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surfaces of solid media which is essential for the description of thermodynamic properties of confined fluids. The major difference of our theoretical approach from the existing ones is a stochastic model of solid surfaces which takes into account the correlation properties of geometry. The main building blocks are effective fluid-solid potentials developed in the work of Khlyupin and Aslyamov [J. Stat. Phys. 167, 1519 (2017)] and geometry-based modification of the Helmholtz free energy for Lennard-Jones fluids. The efficiency of RSDFT is demonstrated in the calculation of argon and nitrogen low temperature adsorption on real heterogeneous surfaces (BP280 carbon black). These results are in good agreement with experimental data published in the literature. Also several models of corrugated materials are developed in the framework of RSDFT. Numerical analysis demonstrates a strong influence of surface roughness characteristics on adsorption isotherms. Thus the developed formalism provides a connection between a rigorous description of the stochastic surface and confined fluid thermodynamics. Published by AIP Publishing.
机译：我们在固体介质的几何异质表面的情况下提供新型随机表面密度泛函理论（RSDFT）制剂，这对于狭窄流体的热力学性质的描述至关重要。我们从现有的理论方法的主要区别是实体表面的随机模型，其考虑了几何形状的相关性。主体建筑物是在Khlyupin和Elyamov工作中开发的有效流体固体潜力[J.统计。物理。 167,1519（2017）]和基于几何修改Lennard-Jones流体的亥姆霍兹自由能。 RSDFT的效率在计算真正的异质表面上的氩气和氮气低温吸附（BP280炭黑）中进行了证明。这些结果与文献中发表的实验数据一致。还在RSDFT的框架中开发了几种瓦楞纸材料。数值分析表明表面粗糙度特性对吸附等温线的强烈影响。因此，开发的形式主义提供了随机表面的严格描述与限制流体热力学之间的关系。通过AIP发布发布。

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