Disjoining pressure effects in ultra-thin liquid films in micropassages - Comparison of thermodynamic theory with predictions of molecular dynamics simulations

The concept of disjoining pressure, developed from thermodynamic and hydrodynamic analysis, has been widely used as a means of modeling the liquid-solid molecular force interactions in an ultra-thin liquid film on a solid surface. In particular, this approach has been extensively used in models of thin film transport in passages in micro evaporators and micro heat pipes. In this investigation, hybrid mu PT molecular dynamics (MD) simulations were used to predict the pressure field and film thermophysics for an argon film on a metal surface. The results of the simulations are compared with predictions of the classic thermodynamic disjoining pressure model and the Born-Green-Yvon (BGY) equation. The thermodynamic model provides only a prediction of the relation between vapor pressure and film thickness for a specified temperature. The MD simulations provide a detailed prediction of the density and pressure variation in the liquid film, as well as a prediction of the variation of the equilibrium vapor pressure variation with temperature and film thickness. Comparisons indicate that the predicted variations of vapor pressure with thickness for the three models are in close agreement. In addition, the density, profile layering predicted by the MD simulations is in qualitative agreement with BGY results, however the exact density profile is dependent upon simulation parameters. Furthermore, the disjoining pressure effect predicted by MD simulations is strongly influenced by the allowable propagation time of injected molecules through the vapor region in the simulation domain. A modified thermodynamic model is developed that suggests that presence of a wall-affected layer tends to enhance the reduction of the equilibrium vapor pressure. However the MD simulation results imply that presence of a wall layer has little effect on the vapor pressure. Implications of the MD simulation predictions for thin film transport in micro evaporators and heat pipes are also discussed.