Equilibrium and nonequilibrium molecular dynamics simulations were performed to better understand the hydrodynamic behavior of water flowing through silicon nanochannels. The water-silicon interaction potential was calibrated by means of size-independent molecular dynamics simulations of silicon wettability. The wettability of silicon was found to be dependent on the strength of the water-silicon interaction and the structure of the underlying surface. As a result, the anisotropy was found to be an important factor in the wettability of these types of crystalline solids. Using this premise as a fundamental starting point, the hydrodynamic slip in nanoconfined water was characterized using both equilibrium and nonequilibrium calculations of the slip length under low shear rate operating conditions. As was the case for the wettability analysis, the hydrodynamic slip was found to be dependent on the wetted solid surface atomic structure. Additionally, the interfacial water liquid structure was the most significant parameter to describe the hydrodynamic boundary condition. The calibration of the water-silicon interaction potential performed by matching the experimental contact angle of silicon led to the verification of the no-slip condition, experimentally reported for silicon nanochannels at low shear rates.
All Science Journal Classification (ASJC) codes
- Statistical and Nonlinear Physics
- Statistics and Probability
- Condensed Matter Physics