Effect of acetonitrile on the interface structure of Au (1 0 0)/1-butyl-3-methyl tetrafluoroborate ionic liquid determined by a molecular dynamics simulation.

Schematic diagram showing the effect of CH 3 CN addition on the interface structure and property of [BMIM]BF 4 /Au(1 0 0). Acetonitrile addition makes the orientation of imidazole ring gradually change from horizontal to incline, and the number of BF 4 - decreases gradually. [Display omitted] • The effect of acetonitrile on the interface structure of [Bmim]BF 4 /Au(1 0 0) determined by a MD simulation. • Acetonitrile addition changes the orientation of imidazole ring on Au(1 0 0) from parallel to inclined. • Acetonitrile weakens the interaction between anions and cations, resulting in lower viscosity and higher conductivity. • [Bmim]BF 4 IL exhibit micelle structure on Au (1 0 0) surface. The effect of acetonitrile on the interface structure of Au (1 0 0)/1-butyl-3-methyl tetrafluoroborate ionic liquid was determined by a molecular dynamics simulation. The effects of acetonitrile on the bulk properties of [Bmim]BF 4 , the molecular orientation of [Bmim]BF 4 at the interface, the number density, the mass density, and the charge density were determined. It was found that as the concentration of acetonitrile increases, the viscosity of the ionic liquid decreases and the conductivity increases. With the addition of acetonitrile, due to the strong interaction between [Bmim]+ cations and the plate, acetonitrile was found to enter the inner layer, causing the orientation angle of the imidazole ring to incline. [ABSTRACT FROM AUTHOR]