Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (11): 2558-2566.doi: 10.3866/PKU.WHXB201208271


Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid

WANG Ding, TIAN Guo-Cai   

  1. Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, P. R. China
  • Received:2012-06-12 Revised:2012-08-24 Published:2012-10-17
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50904031, 51264021), Back-up Personnel Foundation of Academic and Technology Leaders of Yunnan Province, China (2011CI013), and Natural Science Foundation of Yunnan Province, China (2008E0049M).


The microstructure and properties of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM] [BF4])/methanol mixtures with different amount-of-substance fractions for methanol (0.1-0.9) were studied by molecular dynamics (MD) simulations at 298.15 K and 0.1 MPa. The densities, radial distribution functions, coordination numbers, self-diffusion coefficients, viscosities, and conductivities of the systems were obtained. The simulated densities agreed with experimental values. As the methanol amount-ofsubstance fraction increased, the radial distribution functions of different components in the mixture showed regular changes, the interaction between the anion and cation and the viscosity decreased, and the conductivity and the self-diffusion coefficients increased. The spatial distribution functions obtained from the MD simulations were visualized to depict the microscopic structures of different components in the system.

Key words: Ionic liquid, 1-Butyl-3-methylimidazolium tetrafluoroborate, Methanol, Molecular dynamics simulation, Microstructure, Physicochemical property


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