Simulation Study of the Volume Properties and Diffusion of 1-Butyl-3-Methylimidazolium Tetrafluoroborate/Ethanol Mixture

Abstract

The molecular dynamics simulation method is used to study volume properties and diffusion of 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4])/ethanol mixture with different molar fractions of ethanol. It is found that the density of the mixture decrease with the increasing of the mole fraction of ethanol, whereas the diffusion coefficient increases. The excess molar volume all appear negative over the entire mole fraction of ethanol which agree well with experimental results.