Molecular simulations for nanofluids

Abstract

Clearly, models of nanofluid systems-which we define here as those systems involving fluids that contain nanoscale dispersed elements (e.g., nanoparticles or NPs) or are confined within nanoscale spaces-are highly desirable as they can aid in improving fundamental insight and, in principle, facilitate design. In many instances such models will involve simulation. For example, if the discrete elements making up the fluid-whether they be the fluid molecules or the dispersed phase-are comparable in size with the confining geometry, they must be modeled explicitly as the confinement can cause their structuring and large density gradients that can in turn lead to phenomena not predicted by classical models. A second instance in which simulation may be necessary is when interest lies in the shape of the dispersed phase-for example, the influence of the velocity field and surface patterning on the shape and size of a liquid drop may be of interest when forming nanoencapsulates. Fluids confined in complex geometries are a further situation where simulation is necessary in general.