Molecular Dynamics Study of Temperature Effects on Electrokinetic Transport in Si Nanochannel

Jelinek, B., Felicelli, S. D., Mlakar, P., & Peters, J. (2009). Molecular Dynamics Study of Temperature Effects on Electrokinetic Transport in Si Nanochannel. In ASME (Ed.), 2009 ASME International Mechanical Engineering Congress & Exposition. Lake Buena Vista, Florida: ASME.

We studied temperature effects on the electrokinetic transport in the nanochannel with a slab geometry using a molecular dynamic (MD) model. A simple, previously published system consisting of Na+ and Cl- ions dissolved in water and confined between fixed crystalline silicon walls with negatively charged inner surfaces in an external electric field was chosen as a benchmark. Dependence of the fluid flow on the temperature and thermostating techniques was examined. The variation of resulting areal mass flux density and molecular velocity profiles across the channel with initial conditions was explored to asses the statistical significance of the results. It was found that, at least at the size scale, surface charge density, electric field and ionic concentrations of the benchmark system, the water flux and even its direction are directly controlled by temperature.