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Issue 14, 2005
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Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field

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Abstract

1-Butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]) is one of the promising room-temperature ionic liquids. To test the refined force field for [bmim][BF4] proposed in our previously work (J. Phys. Chem. B, 2004, 108, 12978–12989), thermodynamic properties of mixtures of [bmim][BF4] (1) + acetonitrile (2) are presented by using molecular dynamics over the whole concentration range. The calculated densities are in good agreement with the experimental data with deviations less than 2%, indicating the force field is applicable to the mixtures. In addition, the diffusion constants, viscosities, heats of vaporization, cohesive energy densities and excess properties of the mixtures are reported. The microscopic structures are discussed in detail, corresponding to the thermodynamic properties.

Graphical abstract: Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field

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Publication details

The article was received on 04 Apr 2005, accepted on 15 Jun 2005 and first published on 20 Jun 2005


Article type: Paper
DOI: 10.1039/B504681P
Citation: Phys. Chem. Chem. Phys., 2005,7, 2771-2779
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    Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field

    X. Wu, Z. Liu, S. Huang and W. Wang, Phys. Chem. Chem. Phys., 2005, 7, 2771
    DOI: 10.1039/B504681P

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