8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P9.38Tue 611:23-14:00A non-equilibrium molecular dynamic simulation of flowof liquids in nanochannels using Laplacian smoothingmethodMohammad Mehdi Maneshi 11 Tehran University, Northern Amirabad, College of Eng., 7174397515, Tehran,IranIn this paper we are determined to simulate flow of liquids in nanochannels of 10 molecular diameterswidth. Liquid flows in nanochannels with very low width can show awkward results such ashydrophobic or hydrophilic interactions with walls. For simulating flows in these circumstances,other methods including Navier-Stokes are unsatisfactory because they are all based on the continuummedia hypotheses which breaks down for media with sizes of the order of molecular freepaths. In these simulations molecular dynamics (MD) may be the only method with acceptableprecision for modeling the bulk flow properties and important phenomena such as molecular layeringnear solid boundaries. In order to determine accurate averages, usually many time steps ofthe order of 1-10 million iterations are needed which would require much CPU time. In this paperwe have introduced a Laplacian smoothing method through an iterative solution in order to decreasethe noise from the data and be able to measure flow parameters with much less CPU cost.Measured parameters show acceptable agreement with previously obtained results for velocity anddensity profiles.38