The influence of molecular interactions on the adsorption and wetting of binary mixtures was studied by molecular dynamics simulations of sessile droplets on planar walls. The results provide insights into the competing effects between the fluid–fluid interactions and the solid–fluid interactions on the adsorption and wetting of mixtures. All interactions were modeled by the Lennard-Jones truncated–shifted (LJTS) potential. The influence of the different dispersive interactions in the fluid mixture as well as those between the fluid components and the wall on the gas and liquid adsorption, the three-phase contact, and the contact angle was determined. For the fluid mixtures studied in the present work, the phase behavior and the vapor–liquid interfacial properties are known from recent studies. Together with the present results, this provides a comprehensive picture of the influence of different molecular interactions on the closely related phenomena of wetting and adsorption in mixtures.

中文翻译：

---

简单流体混合物在平面壁上吸附和润湿的分子动力学研究


通过平面壁上固着液滴的分子动力学模拟，研究了分子相互作用对二元混合物吸附和润湿的影响。结果提供了关于流体-流体相互作用和固-流体相互作用对混合物吸附和润湿的竞争效应的见解。所有相互作用均通过 Lennard-Jones 截断位移 (LJTS) 势进行建模。确定了流体混合物中不同分散相互作用以及流体组分与壁之间的不同分散相互作用对气液吸附、三相接触和接触角的影响。对于本工作中研究的流体混合物，相行为和气液界面性质是从最近的研究中得知的。与目前的结果一起，这提供了不同分子相互作用对混合物中密切相关的润湿和吸附现象的影响的全面图景。