Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects

作者：Feng Shulu; Voth Gregory A^*

来源：Fluid Phase Equilibria, 2010, 294(1-2): 148-156.

DOI：10.1016/j.fluid.2010.02.034

• Molecular dynamics simulation
• Ionic liquid
• Alkyl side chain length
• Anion
• Water
• Imidazolium

This paper describes molecular dynamics (MD) simulations of three ionic liquid (IL)/water mixtures at various water mole fractions: 1-butyl-3-methylimidazolium (BMIM(+))/BF(4)(-), 1-octyl-3-methylimidazolium (OMIM(+))/BF(4)(-), and OMIM(+)/CI(-). The goal is to elucidate the effect of alkyl side chain length and anion on the structure and dynamics of the mixtures. Replacing the BMIM(+) cation with OMIM(+) results in stronger aggregation of the cations and slower diffusion of the anions. Replacing the BF(4)(-) anion with Cl(-) alters the water distribution at low water mole fractions and slows diffusion in the mixtures. Potential experimental manifestations of the behavior in both cases are given.

• 出版日期2010-7-15