包括分子相关性在内的球形液体薄膜和蒸汽层中的分离压力

IF 1.1 4区 化学 Q4 CHEMISTRY, PHYSICAL Doklady Physical Chemistry Pub Date : 2023-06-28 DOI:10.1134/S0012501623600092
A. K. Shchekin, L. A. Gosteva
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引用次数: 0

摘要

基于大热力学势作为分子密度泛函的表达式,计算了纳米可湿性球形颗粒周围的薄液体膜和不可湿性球形颗粒周围的薄蒸汽层的分离压力作为亲水性、膜厚度和粒径的函数。该方法的一个特点是充分考虑了密度泛函理论(DFT)中的基本测量理论中的硬球分子相关性,并计算了系统的大热力学势与稳定液滴或气泡大小的完全依赖关系。虽然新计算的分离压力的依赖关系与使用分子密度泛函的简单梯度版本的结果在定性上一致,但两种方法的结果在定量上存在很大差异。结果表明,纳米级亲水性颗粒周围液膜的分离压力随着颗粒尺寸和亲水性的增大而增大。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Disjoining Pressure in Thin Spherical Liquid Films and Vapor Layers with Molecular Correlations Included

Disjoining pressures in thin liquid films around nanosized wettable spherical particles and in thin vapor layers around non-wettable particles were calculated as functions of the lyophility degree, film thickness, and particle size on the basis of the expression for the grand thermodynamic potential as a molecular density functional. A characteristic feature of this approach is the full consideration of hard-sphere molecular correlations using the fundamental measure theory in the density functional theory (DFT) and calculation of the complete dependence of the grand thermodynamic potential of the system on the stable droplet or bubble size. Although the newly calculated dependences of the disjoining pressure are in a qualitative agreement with those found using a simpler gradient version of the molecular density functional, the results of the two methods considerably differ quantitatively. It was confirmed that the disjoining pressure in a liquid film around a nanosized lyophilic particle increases with increasing particle size and lyophilicity.

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来源期刊
Doklady Physical Chemistry
Doklady Physical Chemistry 化学-物理化学
CiteScore
1.50
自引率
0.00%
发文量
9
审稿时长
6-12 weeks
期刊介绍: Doklady Physical Chemistry is a monthly journal containing English translations of current Russian research in physical chemistry from the Physical Chemistry sections of the Doklady Akademii Nauk (Proceedings of the Russian Academy of Sciences). The journal publishes the most significant new research in physical chemistry being done in Russia, thus ensuring its scientific priority. Doklady Physical Chemistry presents short preliminary accounts of the application of the state-of-the-art physical chemistry ideas and methods to the study of organic and inorganic compounds and macromolecules; polymeric, inorganic and composite materials as well as corresponding processes. The journal is intended for scientists in all fields of chemistry and in interdisciplinary sciences.
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