Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland.
Int J Mol Sci. 2024 Oct 29;25(21):11627. doi: 10.3390/ijms252111627.
The behavior of oil droplets at solid surfaces is a key aspect of oil production and environmental protection. In this paper, the mechanisms of attachment and detachment of oil aggregates are studied via molecular dynamics simulations. The influence of oil-surface interactions on the shape and structure of adsorbed clusters is discussed. Using selected shape metrics, we prove quantitatively that the shape of oil aggregates changes from almost spherical droplets, through multilayer structures, to monolayer films. The oil detachment from solid surfaces plays a major role in enhanced oil recovery. Here, we investigated oil droplet detachment from the solid surface immersed in Janus nanoparticle suspensions. The nanoparticle is modeled as a dimer built of segments that exhibit different affinities to oil and solvent molecules. Our results indicated that the adsorption of Janus dimers on the surface of oil droplets played an essential role in the oil removal processes. Stronger adsorption causes faster detachment of the oil droplet. Based on our findings, suspensions of Janus dimers can be considered to be high-performance agents in removing oil droplets from solid surfaces.
油滴在固体表面的行为是采油和环境保护的一个关键方面。本文通过分子动力学模拟研究了油团聚体的附着和脱附机制。讨论了油-表面相互作用对吸附团簇形状和结构的影响。使用选定的形状度量标准，我们定量证明了油团聚体的形状从几乎球形液滴，通过多层结构，到单层膜发生变化。油从固体表面的脱附在提高采油率方面起着主要作用。在这里，我们研究了浸没在Janus 纳米粒子悬浮液中的固体表面上油滴的脱附。将纳米粒子建模为由对油和溶剂分子表现出不同亲和力的段构建的二聚体。我们的结果表明，Janus 二聚体在油滴表面的吸附在油去除过程中起着重要作用。更强的吸附导致油滴更快地脱附。基于我们的发现，可以认为 Janus 二聚体悬浮液是从固体表面去除油滴的高效试剂。
