Summary: Molecular Simulation of Nanofluids
Mark J. Biggs
School of Chemical Engineering, The University of Adelaide, South Australia, Australia, 5005.
Models of nanofluid systems which I define here as those systems involving fluids that contain
nanoscale dispersed elements (e.g. nanoparticles) 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 are fluid molecules or the dispersed phase are comparable in
size to the confining geometry, they must be modelled 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.
Simulations in which the atoms are modelled explicitly have been used since the 1950s to study the
behaviour of fluids. As the molecules and interactions between them are explicitly modelled in
these `molecular simulations', they may be viewed as experiments in their own right. Unlike real
experiments, however, they allow study of phenomena at a level of control and detail that is
virtually unprecedented in even today's laboratory. Whilst the volumes and timescales accessible to