Molecular dynamics computer simulation of water flows in nanochannels

Abstract

The work presents the results of the simulations of water flows through narrow channels (Poiseuille flows) performed using the molecular dynamics method, for two different channel widths (equal to 5 and 10 diameters of the water molecule) and for two different materials of the channel walls (copper and quartz). In the simulations, physical properties of the materials and their electrostatic interactions were considered. The obtained results are compared with the analytical solutions for a micropolar fluid flow taking account of the experimentally obtained rheological constants of water.