Insight into the Structure and Dynamics of Ethanol-Water Binary Mixture Confined in Nanochannel by Mica and Graphene

Investigation of the structural properties and dynamics of fluid mixture confined in nanochannels has become an essential topic in many fields due to potential applications in nanofluidic devices and biological systems. Here, we study the ethanol-water blend confined between the mica and single or multilayer graphene for different slit pore widths, ethanol content, and temperatures. Our molecular dynamics simulation indicates that water molecules are adsorbed at the mica surface, while ethanol molecules prefer to be adsorbed near the graphene surface. We find that distinct layers of ethanol molecules form as the channel width and ethanol content in the mixture are increased. The diffusion of confined ethanol and water molecules depends on the nanopore widths, concentrations, and temperatures. Interestingly, at nanopore widths of 1.0 and 1.3 nm, the mobility of confined ethanol molecules is greater than that of water molecules for all ethanol concentrations. In contrast, at pore width of 0.7 nm, the opposite behavior is observed at lower concentrations of ethanol (x_EtOH = 0.1 and 0.3) in the mixture. Furthermore, the diffusivity of ethanol and water in the mixtures increases with increasing the temperatures. The hydrogen bond and cluster analysis imply the segregation of water molecules near the mica surface, while ethanol molecules are near the opposite pore wall (graphene).