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Nanoparticles migration near liquid-liquid interfaces using diffuse interface model

机译：纳米粒子在液-液界面附近迁移的扩散界面模型

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Purpose The purpose of this paper is to develop a numerical model for the simulation of the dynamics of nanoparticles (NPs) at liquid-liquid interfaces. Two cases have been studied, NPs smaller than the interfacial thickness, and NPs greater than the interfacial thickness.Design/methodology/approach The model is based on the molecular dynamics (MD) simulation in addition to phase field (PF) method, through which the discrete model of particles motion is superimposed on the continuum model of fluids which is a new ide a in numerical modeling. The liquid-liquid interface is modeled using the diffuse interface model.Findings For NPs smaller than the interfacial thickness, the results obtained show that the concentration gradient of one fluid in the other gives rise to a hydrodynamic drag force that drives the NPs to agglomerate at the interface. Whereas, for spherical NPs greater than the interfacial thickness, the results show that such NPs oscillate at the interface which agrees with some experimental studies.Practical implications The results are important in the field of numerical modeling, especially that the model is general and can be used to study different systems. This will be of great interest in the field of studying the behavior of NPs inside fluids and near interfaces, which enters in many industrial applications.Originality/value The idea of superimposing the molecular dynamic method on the PF method is a new idea in numerical modeling.
机译：目的本文的目的是开发一个数值模型，用于模拟液-液界面处的纳米粒子（NPs）动力学。研究了两种情况，NPs小于界面厚度，NPs大于界面厚度。设计/方法/方法该模型基于分子动力学（MD）模拟以及相场（PF）方法，通过该模拟，离散的粒子运动模型被叠加在流体的连续模型上，这是数值建模的新思路。使用扩散界面模型对液-液界面进行建模。发现对于小于界面厚度的NP，所获得的结果表明，一种流体在另一种流体中的浓度梯度会产生流体动力阻力，从而驱动NP凝聚。接口。然而，对于大于界面厚度的球形NP，结果表明此类NP在界面处振荡，这与一些实验研究相吻合。实际意义该结果在数值建模领域非常重要，尤其是该模型是通用的并且可以用于研究不同的系统。这将在研究进入许多工业应用的流体内部和附近界面中NP的行为领域中引起极大的兴趣。原创性/价值将分子动力学方法叠加到PF方法上的想法是数值建模中的一个新想法。 。

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