화학공학소재연구정보센터
Journal of Non-Newtonian Fluid Mechanics, Vol.69, No.2-3, 169-193, 1997
Rheological properties of thin liquid films by molecular dynamics simulations
In this paper we present the molecular dynamics simulations of thin fluids films sheared in Couette flow geometry between two structured plane walls. An NVT ensemble of atoms was chosen and simulation conducted in isothermal conditions. To keep the temperature at the required level a Gaussian thermostat was employed. This method was shown to be superior to the simple velocity rescaling method, especially at high shear rates. The Gaussian thermostat method gave results for viscosity in good agreement with the results of other researchers who used the reservoir method. The results for density and velocity profiles were obtained for a wide range of simulation parameters. The effects of shear rate and wall-fluid interaction strength were investigated in detail over a wide range of parameters. The material functions and normal stress differences were also obtained and the effects of shear rate and wall strength parameter on these properties were studied. The effect of film thickness on the viscosity was investigated and was compared with what we found for bulk fluid using the SLLOD algorithm. the existence of a non-Newtonian region with shear-thinning effect is found and examined for various films. The results suggest an increase in viscosity for thinner films in the Newtonian regime, though this is valid only for a limited range of wall-fluid interaction strength. A decrease in viscosity was also observed when the attraction force of the wall was increased.