Molecular characteristics of BMIMBF4 ionic liquids and water mixtures on the Pt surface

SY Cai and QB Li and MX Li and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 304, 112782 (2020).

DOI: 10.1016/j.molliq.2020.112782

The ionic liquids have great potential in the field of energy and power engineering for their thermophysical properties can bemodified by changing the types of anion and cation. In this paper, molecular dynamics simulations are employed to investigate the molecular characteristics of 1-Butyl-3-methyl tetra-fluoroborate BMIMBF4 ionic liquid and its blends with water on the Pt surface. The results show that the number of BMIMBF4 ionic liquid near Pt surface slightly decreases with the molar ratio of water molecules increasing. And mobility of anions and cations of BMIMBF4 ionic liquid are strengthened by the addition of water. Additionally, the thermal conductivity and viscosity of BMIMBF4 ionic liquid are weakened with water blended. A hypothesis that water replacing the BF4(-) to form the hydrogen bond with BMIM(+) is proposed to explain the weakening of viscosity of the mixture system. And the Pt surface will strengthen the viscosity and thermal conductivity of BMIMBF4/water mixtures in the vertical direction of the substrate. (C) 2020 Elsevier B.V. All rights reserved.

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