TIP4P potential for lid-driven cavity flow

Summary The TIP4P potential is used to predict the velocity profiles in the 3-D (about 100,000 molecules) liquid water lid-driven cavity flow. The vortices in the cavity are generated with the upper side wall moving with a constant speed and investigated by the leap-frog method in the field of molecular dynamics. Two kinds of problems are investigated in this paper to demonstrate the feature of the velocity profiles and traced the particle in the system, one is the cavity flow problem with square cavity and the other is with V-shape cavity. The realistic parameters of the water molecule are adopted in this research.In a very short time, from the velocity profiles it is evident that the vortices are driven by the moving top plate in all cases. And the turbulence-like phenomena are observed in the small triangular cavity when the calculating time is long enough. In addition, the vortex-like profiles in the triangular cavity are stronger and more obvious than the ones in the rectangular cavity. Therefore, the strength of vortex would be affected by the variation of the geometry. It emerges from that the dynamic transport properties like the thermal conductivity, diffusion coefficient and shear stress etc. would be varied by the variation of the geometry. Due to the application of results, the predicted phenomena can be applied on the nano-channel.