Molecular dynamics of liquid mixtures in nanoscale confinements

Miniaturization of science and technology has become increasingly important for the state-of-the-art semiconductor integrated circuit fabrication in the last few years. Semiconductor integrated circuits are processed via patterned nano-size holes, and often exposed to wet cleaning. While molecular transport is dictated inherently by the physico-chemical properties of fluid inside the nano-scaled wafer channels, chemical reactions in these channels also affect the molecular diffusion. To describe the diffusion and reaction of fluids in nanoscopic structures embedded in a semiconductor wafers, we employ molecular modelling and simulation techniques (Molecular Dynamics and Monte Carlo simulations) in this project.

The major goal is to understand how diffusion mechanism of the liquid mixtures used in the wafer for both bulk and confined-spaces. In addition, the effect of channel size, shape and wetting on the transport behavior of the liquid mixture inside the vias will be explored. Another important goal is to achieve how a reactive chemical gradient and material flux through channel and inside via holes could be modeled and computed.