Non-Equilibrium Molecular Dynamics Approach for Nano-Fluidics and Its Applications

A non-equilibrium molecular dynamics code has been developed and evaluated to provide fundamental understandings of nano-fluidics at molecular level. Molecular dynamics results were verified by simulating both homogeneous and heterogeneous flows in a nano-tube and then compared with the classical Navier-Stokes solution with non-slip wall boundary conditions. Liquid argon fluids within platinum walls were simulated for a homogeneous system. Also positively charged particles are mixed with water-like solvent particles to investigate the non-Newtonian behavior of the heterogeneous fluid. Nano-jetting mechanism was identified by simulating droplet ejection, breakup, wetting, and drying process in a consequent manner. For an electrowetting phenomenon, a positive charged droplet moving on the negative charged ultra thin film was successfully simulated and compared with a macroscopic experiment. Molecular dynamics simulations for conceptual nano/micropumps based on electrowetting phenomenon are also performed.