Molecular Simulations: Probing Systems from the Nanoscale to Mesoscale

Abstract

The review is concerned with the role that molecular simulations have played in enhancing our understanding of systems ranging from the nanoscale to mesoscale. The structure and dynamics of nanoscopically confined films, fluids confined in carbon nanotubes, self assembled monolayers and mesoscale simulations of a variety of complex fluid systems using dissipative particle dynamics, are covered in this review. Molecular simulations have significantly enhanced our understanding of confined fluid behaviour and self assembled monolayers, aiding in the interpretation of experimental findings on these systems. The science of these systems influences our evaluation of interfacial processes such as freezing, adsorption, wetting, adhesion, friction and lubrication, impacting a wide range of technologies ranging from fluid separations, sensors, microelectromechanical (MEMS) devices to nanofluidic systems. The last part of the review concerns the study of mesoscale systems, where length and time scales of the processes are typically greater than those sampled in conventional molecular simulations (1–10 nm, 1–10 ns). The emphasis is on a relatively new technique called dissipative particle dynamics and its potential in studying complex fluid phenomenon, from self assembly in oil–water–surfactant mixtures, polymer structure and rheology to continuum fluid mechanics.